!FACE Gasoline Surrogates Kinetic Model !Ver 1 - last modified March 10, 2016 ! ! !Compositional effects on the ignition of FACE gasoline fuels !S. Mani Sarathy1, Goutham Kukkadapu2, Marco Mehl3, Tamour Javed1, Ahfaz Ahmed1, Nimal Naser1, Aniket Tekawade4, Graham Kosiba4, Mohammed Al Abbad1, Eshan Singh1, Sungwoo Park1, Mariam Al Rashidi1, Suk Ho Chung1, William L. Roberts1, Matthew A. Oehlschlaeger4, Chih-Jen Sung2, Aamir Farooq1 !1 Clean Combustion Research Center, King Abdullah University of Science and Technology, Kingdom of Saudi Arabia !2 Department of Mechanical Engineering, University of Connecticut, Storrs, CT, United States !3 Lawrence Livermore National Laboratory, Livermore, CA, USA !4 Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA ! ! !-----------------------------------------------------------------------------! ELEMENTS C H N O AR HE END !-----------------------------------------------------------------------------! SPECIES C14H12O OC6H4CH2 O-O2C6H4CH3 OCH3C6H4O DMCPD DMCPDR O-CH2TOLCH2OOH O-XYLCH2 T124MBZ O-XYLCH2OO O-XYLCH2O O-XYLCH2OOH O-XYLCHO O-XYLCO PCHOTOLCH2 PCHOTOLCH2O PCHOTOLCHO PCHOTOLCO T135MBZ P-XYLCH2 P-XYLCH2OOH P-XYLCH2OO P-XYLCH2O P-XYLCHO P-XYLCO P-CH3C6H4CH2 P-XYL CH3C6H3CH3 P-CH3C6H4CH2 CH3C6H4CHO CH3C6H4CH2O P-CH3C6H4CH2OOH P-CH3C6H4CH2OO OCH3C6H3CH3 HOCH3C6H3CH3 CH3C6H4CO O-XYL O-CH3C6H4CH2 O-CH3C6H4CH2OO O-CH3C6H4CH2OOH O-CH2C6H4CH2OOH O-XYLOOQOOH O-XYLKET C6H5CH2CH2OO C6H5CHOOCH3 FULVENE NAPH C6H5CH2 C3H2 C3H2(S) C6H5CH3 C6H4CH3 OC6H4CH3 HOC6H4CH3 C6H5CH2OO BZCOOH C6H5CH2O HOC6H4CH2 C6H5CHO C6H5CH2OH C6H5CH2O C6H5C2H5 C14H14 C14H13 C14H12 C14H11 C6H5CO C14H13OO C14H12OOH C14H13O C14H13OOH C14H12O2H-1O2 C14H11O-1O2H HOC6H4CH2OO HOC6H4CH2O HOC6H4CH2OOH HOC6H4CHO C6H5CHOH C6H5CHCH3 C6H5CH2CH2 C6H5C2H3 HOC6H4CO C6H5CCH2 C6H5CHCH C5H5CH3 A1C4H5 C9H8 C10H9 C10H10 C10H10 C10H9 CH2CHCHCO NAPH- NAPH* NAPHO C9H7 C9H6O BIN1A FLUORENE C14H10 C16H10 C16H10 C6H5C2H C6H4C2H3 C6H5CHCO C6H5C4H9 C6H5C4H7-2 C6H5C4H7-3 C6H5C4H7-1 C6H5C4H7-1 C6H5C3H5-1 C6H5CH2HCO C6H5CH2CO C6H5COC2H4 C6H5COC2H3 C6H5CH2COCH2O2H C6H5COCH2CH2O2 C6H5COCH2CH2O C6H5CH2CHCO C6H5COCH2 C6H5CH2COCH2O2 C6H5CH2COCH2 C6H5CH2COCH2O C6H5CCO C6H5COCH2CH2O2H H H2 O O2 OH OH* H2O N2 HO2 H2O2 AR CO CO2 CH2O HCO HO2CHO HCOH O2CHO HOCHO OCHO HOCH2O2H HOCH2O2 OCH2O2H HOCH2O CH3OH CH2OH CH3O CH3O2H CH3O2 CH4 CH3 CH2 CH2(S) C CH CH* C2H6 C2H5 C2H4 C2H3 C2H2 C2H CH3CHO C2H3OH C2H2OH CH3CO CH2CHO O2CH2CHO HO2CH2CO CH2CO HCCO HCCOH CH3CO3H CH3CO3 CH3CO2 C2H5OH C2H5O PC2H4OH SC2H4OH O2C2H4OH C2H5O2H C2H5O2 C2H4O2H C2H4O1-2 C2H3O1-2 CH3COCH3 CH3COCH2 CH3COCH2O2 C3KET21 C2H3CHO C2H3CO C2H5CHO C2H5CO CH3OCH3 CH3OCH2 CH3OCH2O2 CH2OCH2O2H CH3OCH2O2H CH3OCH2O O2CH2OCH2O2H HO2CH2OCHO OCH2OCHO HOCH2OCO CH3OCHO CH3OCO CH2OCHO HE C3H8 IC3H7 NC3H7 C3H6 C3H5-A C3H5-S C3H5-T C3H4-P C3H4-A C3H3 C3H5O C3H6OOH1-2 C3H6OOH1-3 C3H6OOH2-1 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H6OOH2-2 NC3H7O2H IC3H7O2H NC3H7O2 IC3H7O2 NC3H7O IC3H7O C3H6O1-2 C3H6O1-3 C3KET12 C3KET13 C3H51-2,3OOH C3H52-1,3OOH C3H6OH HOC3H6O2 CH3CHCO AC3H5OOH C2H3OOH CC3H4 H2CC C4H10 C4H8-1 C4H8-2 PC4H9 SC4H9 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H72-2 C4H6 PC4H9O2H SC4H9O2H PC4H9O2 SC4H9O2 PC4H9O SC4H9O C4H7O C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 PC4H8OH SC4H8OH C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-1 C4H8OOH1-2 C4H8OOH1-3 C4H8OOH1-4 C4H8OOH2-1 C4H8OOH2-2 C4H8OOH2-3 C4H8OOH2-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 C2H5COCH3 C2H5COCH2 CH2CH2COCH3 CH3CHCOCH3 C2H3COCH3 CH3CHOOCOCH3 CH2CHOOHCOCH3 NC3H7CHO NC3H7CO C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C2H5CHCO SC3H5CHO SC3H5CO CH2CH2CHO IC4H10 IC4H9 TC4H9 IC4H8 IC4H7 TC4H9O2 IC4H9O2 TC4H8O2H-I IC4H8O2H-I IC4H8O2H-T IC4H8O CC4H8O IC4H9O TC4H9O IC4H9O2H TC4H9O2H IC4H7O IC4H8OH IO2C4H8OH IC3H7CHO TC3H6CHO IC3H7CO IC3H6CHO TC4H8OOH-IO2 IC4H8OOH-IO2 IC4H8OOH-TO2 IC4KETII IC4KETIT IC4H7OH IC4H6OH IC3H5CHO IC3H5CO TC3H6OCHO IC3H6CO IC4H7OOH TC3H6OHCHO TC3H6OH IC3H5OH TC3H6O2CHO TC3H6O2HCO IC3H5O2HCHO CH2CCH2OH TC4H8CHO O2C4H8CHO O2HC4H8CO C3H5OH TIC4H7Q2-I IIC4H7Q2-T IIC4H7Q2-I CH2O2H C4H4 C4H3-I C4H3-N C4H612 C4H2 C4H5-I C4H5-N CH3CHCHCO CH2CHCHCHO C4H6O25 C2H3CHOCH2 C4H5-2 C4H6-2 C4H6O23 C4H4O H2C4O C6H6 C*CCJC*C C5H6 C6H5 C6H2 C6H3 L-C6H4 C-C6H4 C6H5O C6H5OH P-C6H4O2 O-C6H4O2 P-C6H3O2 C5H6 C5H5 C5H4O C5H5O C5H5OH C5H4OH C5H3O C6H5OO C6H5OOH OC6H4OH C6H4OH O-OC6H5OJ P-OC6H5OJ C#CC*CCJ C5H6-L CJ*CC*CC*O C*CC*CCJ*O CJ*CC*O C5H7 OC5H7O C*CCJC*COH C*CC*CCJ C*CC*CC C*CC*CCOH CH2CHCHCHO OC4H6O OC4H5O HOCO HOC*CC*O HOC*CCJ*O O2CCHOOJ HCOHCO !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! AROMATICS: C9 PBZ PBZJA PBZJB PBZJC BPHPROPY !C6H5C3H5-1 C6H5C3H5-2 C6H5C3H4 C6H5C3H3 C6H5C2H4HCO C6H5C2H4CO C6H5CH2COCH2 C6H5COC2H4 C6H5C2H2HCO C6H5C2H2CO C6H5COC2H3 BC6H5C3H5OHA AC6H5C3H5OHB CC6H5C3H5OHB BC6H5C3H5OHC PBZOHAQJB PBZOHBQJA PBZOHBQJC PBZOHCQJB COC6H5C3H4-1 AOC6H5C3H4-2 C6H5CH2CHCO C6H5COCH2CH2O2 C6H5COCH2CH2O2H C6H5COCH2CH2O C6H5CH2COCH2O2 C6H5CH2COCH2O2H C6H5CH2COCH2O CH3C6H4C2H3 CH3C6H4C2H5 C14H13 STYLBEN CHOCHO C14H13OO PHENA PBZAOO PBZBOO PBZCOO PBZCOOH PBZROO PBOOHAOOR PBOOHBOOR CYCLO4 CYC3AB CYC3CB PBOOHA-B PBOOHAOOB PBKETAB PBOOHA-C PBOOHAOOC PBKETAC PBOOHB-A PBOOHBOOA PBKETBA PBOOHB-C PBOOHBOOC PBKETBC PBOOHC-A PBOOHCOOA PBKETCA PBOOHC-B PBOOHCOOB PBKETCB PBOJ PBO PBENOOH C6H5CH2OOH ! AROMATICS: BUTYLBENZENE AC6H5C4H8 BC6H5C4H8 CC6H5C4H8 DC6H5C4H8 BC6H5C4H6-3 CC6H5C4H6-1 DC6H5C4H6-1 C6H5C4H5 C6H5C4H8OJA C6H5C4H8OJB C6H5C4H8OJC C6H5C4H8OJD C6H5C4H8QJA C6H5C4H8QJB C6H5C4H8QJC C6H5C4H8QJD BBZQA BBZQB BBZQC BBZQD BBZQDRD BBZQDRC BBZQDRB BBZQDRA BBZQCRD BBZQCRC BBZQCRB BBZQCRA BBZQBRD BBZQBRC BBZQBRB BBZQBRA BBZQARD BBZQARC BBZQARB BBZQARA BBZQDQJC BBZQDQJB BBZQDQJA BBZQCQJD BBZQCQJB BBZQCQJA BBZQBQJD BBZQBQJC BBZQBQJA BBZQAQJD BBZQAQJC BBZQAQJB BBZOCQD BBZOBQD BBZOAQD BBZODQC BBZOBQC BBZOAQC BBZODQB BBZOCQB BBZOAQB BBZODQA BBZOCQA BBZOBQA BBZOHDRC BBZOHCRD BBZOHCRB BBZOHBRC BBZOHARB BBZOHBRA BBZOHDQJC BBZOHCQJD BBZOHCQJB BBZOHBQJC BBZOHAQJB BBZOHBQJA BBZE3OJB BBZE1OJC BBZE1OJD BBZOA BBZOB BBZOC BBZOD C6H5C3H6CO C6H5C4H7O-AB C6H5C4H7O-AC C6H5C4H7O-AD C6H5C4H7O-BC C6H5C4H7O-BD C6H5C4H7O-CD ! DIAROMATICS !C14H14 !NAPH BIPHENYL C10H9 C10H10 C6H4C2H A1C2HAC NAPHO NAPHOH A1C2H3AC C9H7 !C9H8 C9H7O PHNTHRN ! NC5H12 C5H11-1 C5H11-2 C5H11-3 C5H10-1 C5H10-2 C5H81-3 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9O1-3 C5H9O2-4 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O-1 C5H11O-2 C5H11O-3 C5H10OOH1-2 C5H10OOH1-3 C5H10OOH1-4 C5H10OOH1-5 C5H10OOH2-1 C5H10OOH2-3 C5H10OOH2-4 C5H10OOH2-5 C5H10OOH3-2 C5H10OOH3-1 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 NC5KET12 NC5KET13 NC5KET14 NC5KET15 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 C5H10OH-1 C5H10OH-2 O2C5H10OH-1 O2C5H10OH-2 NC6H14 C6H13-1 C6H13-2 C6H13-3 C6H12-1 C6H12-2 C6H12-3 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H11O1-3 C6H11O2-4 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12O3-4 C6H13O2H-1 C6H13O2H-2 C6H13O2H-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H12OOH1-2 C6H12OOH1-3 C6H12OOH1-4 C6H12OOH1-5 C6H12OOH2-1 C6H12OOH2-3 C6H12OOH2-4 C6H12OOH2-5 C6H12OOH2-6 C6H12OOH3-1 C6H12OOH3-2 C6H12OOH3-4 C6H12OOH3-5 C6H12OOH3-6 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH2-6O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H12OOH3-6O2 NC6KET12 NC6KET13 NC6KET14 NC6KET15 NC6KET21 NC6KET23 NC6KET24 NC6KET25 NC6KET26 NC6KET31 NC6KET32 NC6KET34 NC6KET35 NC6KET36 C6H13O-1 C6H13O-2 C6H13O-3 C6H12OH-1 C6H12OH-2 C6H12OH-3 O2C6H12OH-1 O2C6H12OH-2 O2C6H12OH-3 NC4H9CHO NC4H9CO C4H8CHO-1 C4H8CHO-2 C4H8CHO-3 C4H8CHO-4 AC3H5CHO AC3H5CO C2H3CHCHO NC3H7COCH3 NC3H7COCH2 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3 C2H5COC2H5 C2H5COC2H4P C2H5COC2H4S C2H5COC2H3 PC2H4COC2H3 SC2H4COC2H3 NC7H16 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H14-1 C7H14-2 C7H14-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H13O1-3 C7H13O2-4 C7H13O3-5 C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1 C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 C7H15O-1 C7H15O-2 C7H15O-3 C7H15O-4 C7H14OOH1-2 C7H14OOH1-3 C7H14OOH1-4 C7H14OOH1-5 C7H14OOH2-1 C7H14OOH2-3 C7H14OOH2-4 C7H14OOH2-5 C7H14OOH2-6 C7H14OOH3-1 C7H14OOH3-2 C7H14OOH3-4 C7H14OOH3-5 C7H14OOH3-6 C7H14OOH3-7 C7H14OOH4-1 C7H14OOH4-2 C7H14OOH4-3 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 NC7KET12 NC7KET13 NC7KET14 NC7KET15 NC7KET21 NC7KET23 NC7KET24 NC7KET25 NC7KET26 NC7KET31 NC7KET32 NC7KET34 NC7KET35 NC7KET36 NC7KET37 NC7KET41 NC7KET42 NC7KET43 C7H14OH-1 C7H14OH-2 C7H14OH-3 O2C7H14OH-1 O2C7H14OH-2 O2C7H14OH-3 NC5H11CHO NC5H11CO C5H10CHO-1 C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C4H7CHO1-4 C4H7CO1-4 C4H6CHO1-43 C4H6CHO1-44 NC4H9COCH3 NC4H9COCH2 C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H7OOH1-4 C4H7O1-4 C5H9OOH1-4 C5H9O1-4 C5H9OOH1-5 C5H9O1-5 C6H11OOH1-4 C6H11O1-4 C6H11OOH1-5 C6H11O1-5 C5H91-1 C4H7CHO1-1 C4H7CO1-1 C4H6CHO1-14 C4H6CHO1-13 NC3H7COC2H5 C3H6COC2H5-1 C3H6COC2H5-2 C3H6COC2H5-3 NC3H7COC2H4P NC3H7COC2H4S CHCHCHO ! C6H101-3 C6H101-4 C6H101-5 C6H102-4 ETES1 MVOX VTHF EDHF ETC6 KES1 C6H111O2H-3 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112O2H-4 C6H112O2H-5 C6H112O2H-6 C6H113O2H-2 C6H113O2H-1 NC6D1KET34 NC6D1KET35 NC6D1KET36 NC6D1KET43 NC6D1KET45 NC6D1KET46 NC6D1KET53 NC6D1KET54 NC6D1KET56 NC6D1KET63 NC6D1KET64 NC6D1KET65 NC6D2KET45 NC6D2KET46 NC6D2KET54 NC6D2KET56 NC6D2KET64 NC6D2KET65 NC6D3KET12 NC6D3KET21 C6H112O2-1 C6H111O2-3 C6H111O2-4 C6H111O2-5 C6H111O2-6 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H113O2-1 C6H113O2-2 C6H101OOH3-4 C6H101OOH3-5 C6H101OOH3-6 C6H101OOH4-3 C6H101OOH4-5 C6H101OOH4-6 C6H101OOH5-3 C6H101OOH5-4 C6H101OOH5-6 C6H101OOH6-3 C6H101OOH6-4 C6H101OOH6-5 C6H101OOH3-4O2 C6H101OOH3-5O2 C6H101OOH3-6O2 C6H101OOH4-3O2 C6H101OOH4-5O2 C6H101OOH4-6O2 C6H101OOH5-3O2 C6H101OOH5-4O2 C6H101OOH5-6O2 C6H101OOH6-3O2 C6H101OOH6-4O2 C6H101OOH6-5O2 C6H102OOH5-4 C6H103OOH1-2 C6H102OOH4-5 C6H102OOH4-6 C6H102OOH5-6 C6H102OOH6-4 C6H102OOH6-5 C6H103OOH2-1 C6H102OOH4-5O2 C6H102OOH4-6O2 C6H102OOH5-4O2 C6H102OOH5-6O2 C6H102OOH6-4O2 C6H102OOH6-5O2 C6H103OOH2-1O2 C6H103OOH1-2O2 C2H3COC3H7 C5H81-4 C5H91O2-3 C5H91O2-4 C5H91O2-5 C5H81OOH3-4 C5H81OOH3-5 C5H81OOH4-3 C5H81OOH4-5 C5H81OOH5-4 C5H81OOH5-3 C5H92O2-1 C5H81OOH3-4O2 C5H81OOH3-5O2 C5H81OOH4-3O2 C5H81OOH4-5O2 C5H81OOH5-3O2 C5H81OOH5-4O2 NC5D1KET34 NC5D1KET35 NC5D1KET43 NC5D1KET45 NC5D1KET53 NC5D1KET54 CY3C5H8O C5H92O2-4 C5H92O2-5 C5H82OOH4-5 C5H82OOH5-4 C5H82OOH4-5O2 C5H82OOH5-4O2 NC5D2KET45 NC5D2KET54 ! !////////////////////////////////////////////////////////////////////////////////////////////////////// !//////////////////////MN CHEMISTRY//////////////////////////////////////////////////////////////////// !////////////////////////////////////////////////////////////////////////////////////////////////////// ! !////////////////////////////////////////////////////////////////////////////////////////////////////// !//////////////////////MN CHEMISTRY//////////////////////////////////////////////////////////////////// !////////////////////////////////////////////////////////////////////////////////////////////////////// C6H3A1CH3 A2OHCH3 A2OCH3 A2OHCH2 A2CH2OH A2CH2O A2OHCH2OH A2OHCH2O A2CHOH A2OHCHO A2OHCO A2OHCH2OOH A2OHCH2OO A2OOH A2OO C6H3A1OH HOA2OH OA2OH-1 A2CH2OOH A2CH2OO C6H4A1CH3 HOA2CH3 OA2CH3 HOA2CH2 HOA2CH2OH HOA2CH2O HOA2CHO HOA2CO HOA2CH2OOH HOA2CH2OO C6H4A1OH OA2OH-2 C9H7OH C9H7O C9H6OH HOC9H6OH HOC9H6O HOC9H7 HOC9H6 HOC9H5OH CH3C9H7 CH3C9H6 CH3C9H6OH CH3C9H6O CH3C9H5OH CH3C9H5O HOC9H5O HOC6H4C2H3 HOC6H4CHCH HOC6H3C2H3 CH3C6H4C2H3 CH3C6H4CHCH CH3C6H3C2H3 C6H4C2H HOC6H4C2H OC6H4C2H CH3C6H4C2H CH2C6H4C2H CHOC6H4C2H COC6H4C2H CH2OHC6H4C2H CH2OC6H4C2H CHOHC6H4C2H C7H5 C6H4C2H3 C6H5CCH2 O2C6H4C2H CH2OOC6H4C2H CH2OOHC6H4C2H O2A2CH3 A2O2CH3 p-OA2O O-OA2O A2CO A2CHO A2CH2 A2CH3 NAPHO NAPHOH C9H7 C9H8 C9H6O A2C2H5 A2C2H4P A2C2H4S A2C2H3 A2C2H2 A2R5 A2R5- C12H8 C12H9 BIPHENH BICYCLO C22H18 C22H17 C22H16 C22H15 C22H17OO A1CH3CH2 A1CH3CHO A1CHOCH2 A1CHOCHO A2OCH2 C12H10 C7H6 ! !ISOALKANES ! IC5H12 AC5H11 BC5H11 CC5H11 DC5H11 AC5H10 BC5H10 CC5H10 AC5H9-A2 AC5H9-C AC5H9-D CC5H9-A CC5H9-B AC5H9O-A2 AC5H9O-C CC5H9O-B AC5H11O2H BC5H11O2H CC5H11O2H DC5H11O2H AC5H11O2 BC5H11O2 CC5H11O2 DC5H11O2 AC5H11O BC5H11O CC5H11O DC5H11O AC5H10OOH-A AC5H10OOH-B AC5H10OOH-C AC5H10OOH-D BC5H10OOH-A BC5H10OOH-C BC5H10OOH-D CC5H10OOH-A CC5H10OOH-B CC5H10OOH-D DC5H10OOH-A DC5H10OOH-B DC5H10OOH-C A-AC5H10O A-BC5H10O A-CC5H10O A-DC5H10O B-CC5H10O B-DC5H10O C-DC5H10O AC5H10OOH-AO2 AC5H10OOH-BO2 AC5H10OOH-CO2 AC5H10OOH-DO2 BC5H10OOH-AO2 BC5H10OOH-CO2 BC5H10OOH-DO2 CC5H10OOH-AO2 CC5H10OOH-BO2 CC5H10OOH-DO2 DC5H10OOH-AO2 DC5H10OOH-BO2 DC5H10OOH-CO2 IC5KETAA IC5KETAB IC5KETAC IC5KETAD IC5KETCA IC5KETCB IC5KETCD IC5KETDA IC5KETDB IC5KETDC AC5H10OH BC5H10OH CC5H10OH AO2C5H10OH BO2C5H10OH CO2C5H10OH CH3CHCHO IC3H5COCH3 IC3H5COCH2 AC3H4COCH3 IC6H14 AC6H13 BC6H13 CC6H13 DC6H13 EC6H13 AC6H12 BC6H12 CC6H12 DC6H12 AC6H11-A2 AC6H11-C AC6H11-D AC6H11-E BC6H11-E CC6H11-A CC6H11-B DC6H11-A DC6H11-B DC6H11-C AC6H11O-C CC6H11O-B DC6H11O-C AC6H13O2 BC6H13O2 CC6H13O2 DC6H13O2 EC6H13O2 AC6H13O2H BC6H13O2H CC6H13O2H DC6H13O2H EC6H13O2H AC6H13O BC6H13O CC6H13O DC6H13O EC6H13O AC6H12OOH-A AC6H12OOH-B AC6H12OOH-C AC6H12OOH-D AC6H12OOH-E BC6H12OOH-A BC6H12OOH-C BC6H12OOH-D BC6H12OOH-E CC6H12OOH-A CC6H12OOH-B CC6H12OOH-D CC6H12OOH-E DC6H12OOH-A DC6H12OOH-B DC6H12OOH-C DC6H12OOH-E EC6H12OOH-A EC6H12OOH-B EC6H12OOH-C EC6H12OOH-D A-AC6H12O A-BC6H12O A-CC6H12O A-DC6H12O A-EC6H12O B-CC6H12O B-DC6H12O B-EC6H12O C-DC6H12O C-EC6H12O D-EC6H12O AC6H12OOH-AO2 AC6H12OOH-BO2 AC6H12OOH-CO2 AC6H12OOH-DO2 AC6H12OOH-EO2 BC6H12OOH-AO2 BC6H12OOH-CO2 BC6H12OOH-DO2 BC6H12OOH-EO2 CC6H12OOH-AO2 CC6H12OOH-BO2 CC6H12OOH-DO2 CC6H12OOH-EO2 DC6H12OOH-AO2 DC6H12OOH-BO2 DC6H12OOH-CO2 DC6H12OOH-EO2 EC6H12OOH-AO2 EC6H12OOH-BO2 EC6H12OOH-CO2 EC6H12OOH-DO2 IC6KETAA IC6KETAB IC6KETAC IC6KETAD IC6KETAE IC6KETCA IC6KETCB IC6KETCD IC6KETCE IC6KETDA IC6KETDB IC6KETDC IC6KETDE IC6KETEA IC6KETEB IC6KETEC IC6KETED AC6H12OH BC6H12OH CC6H12OH DC6H12OH AO2C6H12OH BO2C6H12OH CO2C6H12OH DO2C6H12OH NC4H9CHO-2 NC4H9CO-2 C4H8CHO1-2 C4H8CHO2-2 C4H8CHO3-2 C4H8CHO4-2 IC4H9CHO IC4H9CO IC3H6CH2CHO TC3H6CH2CHO IC3H7CHCHO IC5H11CHO IC5H11CO AC5H10CHO BC5H10CHO CC5H10CHO DC5H10CHO C4H7CHO2-1 C4H7CO2-1 C4H6CHO2-11 NC5H11CHO-2 NC5H11CO-2 C5H10CHO1-2 C5H10CHO2-2 C5H10CHO3-2 C5H10CHO4-2 C5H10CHO5-2 IC4H9COCH3 IC4H9COCH2 IC3H6CH2COCH3 IC3H7CHCOCH3 TC3H6CH2COCH3 IC3H7COC2H5 IC3H6COC2H5 TC3H6COC2H5 IC3H7COC2H4P IC3H7COC2H4S IC3H5COC2H5 AC3H4COC2H5 IC3H5COC2H4P IC3H5COC2H4S IC3H7COCH3 IC3H7COCH2 IC3H6COCH3 TC3H6COCH3 C5H91-2 IC5H8 IC5H7 IC5H7O IC4H7-I1 C7H16-24 XC7H15 YC7H15 ZC7H15 XC7H14 YC7H14 XC7H13-X1 XC7H13-Z XC7H13-X2 XC7H13-Y2 YC7H13-Y2 YC7H13-X2 XC7H13O-Z YC7H13O-Y2 XC7H15O2 YC7H15O2 ZC7H15O2 XC7H15O2H YC7H15O2H ZC7H15O2H XC7H15O YC7H15O ZC7H15O XC7H14OOH-X1 XC7H14OOH-Y1 XC7H14OOH-Z XC7H14OOH-Y2 XC7H14OOH-X2 YC7H14OOH-X1 YC7H14OOH-Z YC7H14OOH-Y2 YC7H14OOH-X2 ZC7H14OOH-X ZC7H14OOH-Y XC7H14OOH-X1O2 XC7H14OOH-X2O2 XC7H14OOH-Y1O2 XC7H14OOH-Y2O2 XC7H14OOH-ZO2 YC7H14OOH-X1O2 YC7H14OOH-X2O2 YC7H14OOH-Y2O2 YC7H14OOH-ZO2 ZC7H14OOH-XO2 ZC7H14OOH-YO2 X-X1C7H14O X-X2C7H14O X-Y1C7H14O X-Y2C7H14O X-ZC7H14O Y-YC7H14O Y-ZC7H14O C7KET24XX1 C7KET24XY1 C7KET24XZ C7KET24XY2 C7KET24XX2 C7KET24ZX C7KET24ZY XC7H14OH YC7H14OH XO2C7H14OH YO2C7H14OH ACC6H10 ACC6H9-A ACC6H9-D NEOC5H12 NEOC5H11 NEOC5H11O2H NEOC5H11O2 NEOC5H11O NEOC5H10OOH NEO-C5H10O NEOC5H10OOH-O2 NEOC5H9Q2 NEOC5H9Q2-N NEOC5KET NEOC5KETOX NEOC5KEJOL IC4H6Q2-II NEOC6H14 FC6H13 GC6H13 HC6H13 NEOC6H12 NEOC6H11 FC6H13O2 GC6H13O2 HC6H13O2 FC6H13O2H GC6H13O2H HC6H13O2H FC6H13O GC6H13O HC6H13O FC6H12OOH-F FC6H12OOH-G FC6H12OOH-H GC6H12OOH-F GC6H12OOH-H HC6H12OOH-F HC6H12OOH-G FC6H12OOH-FO2 FC6H12OOH-GO2 FC6H12OOH-HO2 GC6H12OOH-FO2 GC6H12OOH-HO2 HC6H12OOH-FO2 HC6H12OOH-GO2 F-FC6H12O F-GC6H12O F-HC6H12O G-HC6H12O NEOC6KETFF NEOC6KETFG NEOC6KETFH NEOC6KETGF NEOC6KETGH NEOC6KETHF NEOC6KETHG NEOC6H12OH NEOO2C6H12OH TC4H9CHO TC4H9CO NEOC5H11CHO NEOC5H11CO TC4H9CHCHO TC4H8CH2CHO IC4H7CHO IC4H7CO AC3H4CH2CHO IC3H5CHCHO IC5H11CHO-B IC5H11CO-B IC5H10CHO-BA IC5H10CHO-BC IC5H10CHO-BD C4H7CHO1-2 C4H7CO1-2 C4H6CHO1-23 C4H6CHO1-24 C4H7CHO2-2 C4H7CO2-2 C4H6CHO2-21 C4H6CHO2-24 CH2CCHCH3 TC4H9COCH3 TC4H9COCH2 TC4H8COCH3 CH2CCHO IC3H6CHCHO IC3H6CHCO AC3H5CHCHO AC5H9-A1 CH3CHOCHO NEOC7H16 NC7H15 OC7H15 PC7H15 QC7H15 OC7H14 PC7H14 OC7H13-N PC7H13-N PC7H13-O PC7H13O-O NC7H15O2 OC7H15O2 PC7H15O2 QC7H15O2 NC7H15O2H OC7H15O2H PC7H15O2H QC7H15O2H NC7H15O OC7H15O PC7H15O QC7H15O NC7H14OOH-N2 NC7H14OOH-Q QC7H14OOH-N NC7H14OOH-O NC7H14OOH-P QC7H14OOH-O QC7H14OOH-P OC7H14OOH-N OC7H14OOH-Q PC7H14OOH-N PC7H14OOH-Q OC7H14OOH-P PC7H14OOH-O NC7H14OOH-N2O2 NC7H14OOH-QO2 QC7H14OOH-NO2 NC7H14OOH-OO2 NC7H14OOH-PO2 QC7H14OOH-OO2 QC7H14OOH-PO2 OC7H14OOH-NO2 OC7H14OOH-QO2 PC7H14OOH-NO2 PC7H14OOH-QO2 OC7H14OOH-PO2 PC7H14OOH-OO2 N-NC7H14O N-OC7H14O N-PC7H14O N-QC7H14O O-PC7H14O O-QC7H14O P-QC7H14O NEOC7KETNN NEOC7KETNO NEOC7KETNP NEOC7KETNQ NEOC7KETON NEOC7KETOP NEOC7KETOQ NEOC7KETPN NEOC7KETPO NEOC7KETPQ NEOC7KETQN NEOC7KETQO NEOC7KETQP OC7H14OH PC7H14OH OO2C7H14OH PO2C7H14OH IC8H18 AC8H17 BC8H17 CC8H17 DC8H17 IC8H16 JC8H16 IC8H14 IC8H15 AC8H17O2 BC8H17O2 CC8H17O2 DC8H17O2 AC8H17O2H BC8H17O2H CC8H17O2H DC8H17O2H AC8H17O BC8H17O CC8H17O DC8H17O AC8H16OOH-A AC8H16OOH-B AC8H16OOH-C AC8H16OOH-D BC8H16OOH-C BC8H16OOH-A BC8H16OOH-D CC8H16OOH-D CC8H16OOH-B CC8H16OOH-A DC8H16OOH-C DC8H16OOH-D DC8H16OOH-B DC8H16OOH-A IC8ETERAA IC8ETERAB IC8ETERAC IC8ETERAD IC8ETERBC IC8ETERBD IC8ETERCD IC8ETERDD AC8H16OOH-AO2 AC8H16OOH-BO2 AC8H16OOH-CO2 AC8H16OOH-DO2 BC8H16OOH-CO2 BC8H16OOH-AO2 BC8H16OOH-DO2 CC8H16OOH-DO2 CC8H16OOH-BO2 CC8H16OOH-AO2 DC8H16OOH-CO2 DC8H16OOH-DO2 DC8H16OOH-BO2 DC8H16OOH-AO2 IC8KETAA IC8KETAB IC8KETAC IC8KETAD IC8KETBA IC8KETBC IC8KETBD IC8KETDA IC8KETDB IC8KETDC IC8KETDD CC8H16OH-B BC8H16OH-C CC8H16OH-BO2 CC8H16O-BO2H CC8H16OH-D DC8H16OH-C BC8H16OH-CO2 BC8H16O-CO2H CC8H16OH-DO2 CC8H16O-DO2H DC8H16OH-CO2 DC8H16O-CO2H IC6H13CHO-B IC6H13CO-B AC6H12CHO-B CC6H12CHO-B DC6H12CHO-B EC6H12CHO-B IC6H13CHO-D IC6H13CO-D AC6H12CHO-D BC6H12CHO-D CC6H12CHO-D DC6H12CHO-D EC6H12CHO-D IC3H7COC3H7-I IC3H7COC3H6-I IC3H7COC3H6-T TC4H9COC2H5 TC4H8COC2H5 TC4H9COC2H4S TC4H9COC2H4P NEOC5H11COCH3 NEOC5H10COCH3 TC4H9CHCOCH3 NEOC5H11COCH2 NEOC6H13CHO NEOC6H13CO FC6H12CHO GC6H12CHO HC6H12CHO IC4H7COCH3 IC4H7COCH2 IC3H5CHCOCH3 AC3H4CH2COCH3 XC7H13OOH-X1 XC7H13O-X1 YC7H13OOH-X1 YC7H13O-X1 OC7H13OOH-N OC7H13O-N XC7H13OOH-Z PC7H13OOH-O OC7H13OOH-Q OC7H13O-Q NEOC6H11-H XC7H13OOH-Y2 XC7H13O-Y2 YC7H13OOH-X2 YC7H13O-X2 CC6H11-D DC6H11-D IC3H6CHCOCH3 AC3H5CHCOCH3 IC3H6CHCOCH2 IC6KETEB IC5KETDB ! C2H3OH ! ! N-ALKANE AND ALKYL RADICAL SPECIES ! NC8H18 C8H17-1 C8H17-2 C8H17-3 C8H17-4 ! ! ! OLEFIN SPECIES ! C8H16-1 C8H16-2 C8H16-3 C8H16-4 ! !! RO SPECIES ! C8H17O-1 C8H17O-2 C8H17O-3 C8H17O-4 ! ! ! RO2 SPECIES ! C8H17O2-1 C8H17O2-2 C8H17O2-3 C8H17O2-4 ! ! ! ROOH SPECIES ! C8H17O2H-1 C8H17O2H-2 C8H17O2H-3 C8H17O2H-4 ! ! ! QOOH SPECIES ! C8OOH1-2 C8OOH1-3 C8OOH1-4 C8OOH1-5 C8OOH2-1 C8OOH2-3 C8OOH2-4 C8OOH2-5 C8OOH2-6 C8OOH3-1 C8OOH3-2 C8OOH3-4 C8OOH3-5 C8OOH3-6 C8OOH3-7 C8OOH4-1 C8OOH4-2 C8OOH4-3 C8OOH4-5 C8OOH4-6 C8OOH4-7 C8OOH4-8 ! ! ! O2QOOH SPECIES ! C8OOH1-2O2 C8OOH1-3O2 C8OOH1-4O2 C8OOH1-5O2 C8OOH2-1O2 C8OOH2-3O2 C8OOH2-4O2 C8OOH2-5O2 C8OOH2-6O2 C8OOH3-1O2 C8OOH3-2O2 C8OOH3-4O2 C8OOH3-5O2 C8OOH3-6O2 C8OOH3-7O2 C8OOH4-1O2 C8OOH4-2O2 C8OOH4-3O2 C8OOH4-5O2 C8OOH4-6O2 C8OOH4-7O2 C8OOH4-8O2 ! ! ! CYCLIC ETHER SPECIES ! ! C8O1-2 C8O1-3 C8O1-4 C8O1-5 C8O2-3 C8O2-4 C8O2-5 C8O2-6 C8O3-4 C8O3-5 C8O3-6 C8O4-5 ! ! ! KETOHYDROPEROXIDE SPECIES ! ! C8KET1-2 C8KET1-3 C8KET1-4 C8KET1-5 C8KET2-1 C8KET2-3 C8KET2-4 C8KET2-5 C8KET2-6 C8KET3-1 C8KET3-2 C8KET3-4 C8KET3-5 C8KET3-6 C8KET3-7 C8KET4-1 C8KET4-2 C8KET4-3 C8KET4-5 C8KET4-6 C8KET4-7 C8KET4-8 ! ! C8H17COCH2 C7H15COCH2 C6H13COCH2 C5H11COCH2 C8COC2H4P C7COC2H4P C6COC2H4P C5COC2H4P C4COC2H4P ! ! C8COC3H6P C7COC3H6P C6COC3H6P C5COC3H6P C4COC3H6P C3COC3H6P ! ! NC3H7COC2H3 NC4H9COC2H3 C5H11COC2H3 C6H13COC2H3 ! NC3H7CHCO NC4H9CHCO C5H11CHCO C6H13CHCO C7H15CHCO ! ! LARGE ALDEHYDES ! ! NC8H17CHO NC7H15CHO NC6H13CHO NC8H17CO NC7H15CO NC6H13CO C4H8CHO4-2 ! ! IC8H17CHO IC7H15CHO IC6H13CHO IC5H11CHO IC4H9CHO IC8H17CO IC7H15CO IC6H13CO IC5H11CO IC4H9CO ! ! ! ! NC8H17COCH2 NC7H15COCH2 NC6H13COCH2 NC5H11COCH2 ! ! IC8H17COCH2 IC7H15COCH2 IC6H13COCH2 IC5H11COCH2 IC4H9COCH2 IC3H7COCH2 ! ! NC8H17COC2H4P NC7H15COC2H4P NC6H13COC2H4P NC5H11COC2H4P NC4H9COC2H4P ! ! IC8H17COC2H4P IC7H15COC2H4P IC6H13COC2H4P IC5H11COC2H4P IC4H9COC2H4P IC3H7COC2H4P ! ! NC8H17COC2H3 NC7H15COC2H3 NC6H13COC2H3 NC5H11COC2H3 NC4H9COC2H3 NC3H7COC2H3 ! ! ! NC8H17COC3H6P NC7H15COC3H6P NC6H13COC3H6P NC5H11COC3H6P NC4H9COC3H6P NC3H7COC3H6P ! ! IC8H17COC3H6P IC7H15COC3H6P IC6H13COC3H6P IC5H11COC3H6P IC4H9COC3H6P IC3H7COC3H6P ! ! ! NC3H7CHCO NC4H9CHCO NC5H11CHCO NC6H13CHCO NC7H15CHCO NC8H17CHCO ! IC3H7CHCO CH3CHCHO CH3CHOCHO IC3H7COC2H3 IC3H6COC2H3 TC3H6COC2H3 ! ! ! ALKENYL RADICALS ! C8H15 ! ! ! C5 AND C6 2-METHYLALKYL RADICALS, ALKENES, AND ALKENYL RADICALS ! FORMED BY DECOMPOSITION OF LARGER 2-METHYLALKANES ! THE NAMES OF THESE SPECIES DO NOT FOLLOW THE SAME CONVENTION AS THE ! C7 AND GREATER 2-METHYLALKANES SINCE THESE ARE PART OF THE BASE MECHANISM EC6H13 !C6H13-2E DC6H13 !C6H13-2D DC6H12 !C6H12-4-2 CC6H12 !C6H12-3-2 IC6H11 !C6H11-1-2 AC5H11 !C5H11-2A BC5H11 !C5H11-2B CC5H11 !C5H11-2C DC5H11 !C5H11-2D AC5H10 !C5H11-1-2 BC5H10 !C5H10-2-2 CC5H10 !C5H10-3-2 IC5H9 !C5H9-1-1 ! ! ! ! ! ! 2-METHYLHEXANE ! 2-METHYLHEXANE AND ITS CORRESPONDING ALKYL RADICALS; ! RADICAL SITE DENOTED BY LETTER C7H16-2 C7H15-2A C7H15-2B C7H15-2C C7H15-2D C7H15-2E C7H15-2F ! ! ALL 2-METHYLHEXENES AND ITS CORRESPONDING ALKENYL RADICALS ! RADICAL SITE DENOTED BY LETTER C7H14-1-2 C7H14-2-2 C7H14-3-2 C7H14-4-2 C7H14-5-2 ! C7H13-1-2 !THIS SPECIES IS A LUMP OF THE VARIOUS C7H13-1-2 RADICALS BELOW ! ! ! 2-METHYLHEXANE RO. SPECIES; RADICAL SITE ON THE OXYGEN C7H15O-1-2 C7H15O-2-2 C7H15O-3-2 C7H15O-4-2 C7H15O-5-2 C7H15O-6-2 ! ! 2-METHYLHEXANE ROO. SPECIES; RADICAL SITE ON THE OXYGEN C7H15OO-1-2 C7H15OO-2-2 C7H15OO-3-2 C7H15OO-4-2 C7H15OO-5-2 C7H15OO-6-2 ! ! 2-METHYLHEXANE ROOH SPECIES; NO RADICAL SITES C7H15OOH-1-2 C7H15OOH-2-2 C7H15OOH-3-2 C7H15OOH-4-2 C7H15OOH-5-2 C7H15OOH-6-2 ! ! 2-METHYLHEXANE .QOOH SPECIES; C7H14-1 IS DENOTED AS C7 ! A HYPHEN IS NOT USED TO INDICATE OOH POSITION ! RADICAL SITE DENOTED BY LETTER; ! INCLUDES TRANSITION STATE RINGS OF 5, 6, 7, AND 8 ATOMS ! C7OOH1-2A C7OOH1-2B C7OOH1-2C C7OOH1-2D C7OOH1-2E ! C7OOH2-2A C7OOH2-2C C7OOH2-2D C7OOH2-2E C7OOH2-2F ! C7OOH3-2A C7OOH3-2B C7OOH3-2D C7OOH3-2E C7OOH3-2F ! C7OOH4-2A C7OOH4-2B C7OOH4-2C C7OOH4-2E C7OOH4-2F ! C7OOH5-2A C7OOH5-2B C7OOH5-2C C7OOH5-2D C7OOH5-2F ! C7OOH6-2B C7OOH6-2C C7OOH6-2D C7OOH6-2E ! ! 2-METHYLHEXANE .OOQOOH SPECIES; C7H14-1 IS DENOTED AS C7 ! A HYPHEN IS NOT USED TO INDICATE OOH POSITION ! A HYPHEN IS NOT USED TO INDICATE OO POSITION ! RADICAL SITE ON THE OXYGEN IN O2 C7OOH1-OO1-2 C7OOH1-OO2-2 C7OOH1-OO3-2 C7OOH1-OO4-2 C7OOH1-OO5-2 ! C7OOH2-OO1-2 C7OOH2-OO3-2 C7OOH2-OO4-2 C7OOH2-OO5-2 C7OOH2-OO6-2 ! C7OOH3-OO1-2 C7OOH3-OO2-2 C7OOH3-OO4-2 C7OOH3-OO5-2 C7OOH3-OO6-2 ! C7OOH4-OO1-2 C7OOH4-OO2-2 C7OOH4-OO3-2 C7OOH4-OO5-2 C7OOH4-OO6-2 ! C7OOH5-OO1-2 C7OOH5-OO2-2 C7OOH5-OO3-2 C7OOH5-OO4-2 C7OOH5-OO6-2 ! C7OOH6-OO2-2 C7OOH6-OO3-2 C7OOH6-OO4-2 C7OOH6-OO5-2 ! ! 2-METHYLHEXANE CYCLIC ETHER SPECIES; NO RADICAL SITES C7H14O1-1-2 C7H14O1-2-2 C7H14O1-3-2 C7H14O1-4-2 C7H14O1-5-2 ! C7H14O2-3-2 C7H14O2-4-2 C7H14O2-5-2 C7H14O2-6-2 ! C7H14O3-4-2 C7H14O3-5-2 C7H14O3-6-2 ! C7H14O4-5-2 C7H14O4-6-2 ! C7H14O5-6-2 ! ! 2-METHYLHEXANE KETO-HYDROPEROXIDE (KET) SPECIES; C7H14-1 IS DENOTED AS C7 ! THERE ARE NO RADICAL SITES ! (1ST NUMBER IS KETENE GROUP; 2ND NUMBER IS OOH GROUP) ! C7KET1-1-2 C7KET1-2-2 C7KET1-3-2 C7KET1-4-2 C7KET1-5-2 ! C7KET3-1-2 C7KET3-2-2 C7KET3-4-2 C7KET3-5-2 C7KET3-6-2 ! C7KET4-1-2 C7KET4-2-2 C7KET4-3-2 C7KET4-5-2 C7KET4-6-2 ! C7KET5-1-2 C7KET5-2-2 C7KET5-3-2 C7KET5-4-2 C7KET5-6-2 ! C7KET6-2-2 C7KET6-3-2 C7KET6-4-2 C7KET6-5-2 ! ! ! 2MHX ALTERNATIVE ISOMERIZATION SPECIES C6H11-3 C7OOH1OOH1-C C7OOH2OOH3-A C7OOH3OOH1-A C7OOH4OOH1-A C7OOH5OOH1-A C7OOH6OOH2-D C7OOH1OOH2-D C7OOH2OOH3-E C7OOH3OOH2-D C7OOH4OOH1-C C7OOH5OOH1-C C7OOH6OOH3-A C7OOH1OOH2-C C7OOH2OOH4-F C7OOH3OOH4-B C7OOH4OOH3-A C7OOH5OOH2-D C7OOH6OOH3-E C7OOH1OOH2-A C7OOH2OOH5-C C7OOH3OOH4-F C7OOH4OOH3-E C7OOH5OOH3-A C7OOH6OOH4-B C7OOH1OOH3-A C7OOH2OOH6-D C7OOH3OOH6-D C7OOH4OOH5-C C7OOH5OOH4-B C7OOH6OOH5-C C7OOH1OOH3-E C7OOH5OOH4-F C7OOH1OOH4-B C7OOH5OOH6-D C7OOH1OOH4-F C7OOH1OOH5-C C7O1-1OOH2 C7O2-3OOH1 C7O3-4OOH1 C7O4-5OOH2 C7O5-6OOH3 C7O1-1OOH3 C7O2-3OOH4 C7O3-4OOH2 C7O4-5OOH3 C7O5-6OOH4 C7O1-1OOH4 C7O2-3OOH5 C7O3-4OOH5 C7O4-5OOH6 C7O1-1OOH5 C7O2-4OOH1 C7O3-4OOH6 C7O4-6OOH1 C7O1-2OOH1 C7O2-4OOH3 C7O3-5OOH1 C7O4-6OOH2 C7O1-2OOH3 C7O2-4OOH5 C7O3-5OOH2 C7O4-6OOH3 C7O1-2OOH4 C7O2-4OOH6 C7O3-5OOH4 C7O4-6OOH5 C7O1-3OOH1 C7O2-5OOH3 C7O3-5OOH6 C7O1-3OOH2 C7O2-5OOH4 C7O3-6OOH4 C7O1-3OOH4 C7O2-6OOH4 C7O3-6OOH5 C7O1-3OOH5 C7O1-3OOH6 C7O1-4OOH1 C7O1-4OOH2 C7O1-4OOH3 C7O1-5OOH1 C7O1-5OOH3 C7OOH1-ENE1 C7OOH2-ENE3 C7OOH3-ENE1 C7OOH4-ENE1 C7OOH5-ENE1 C7OOH6-ENE1 C7OOH1-ENE2 C7OOH2-ENE4 C7OOH3-ENE2 C7OOH4-ENE2 C7OOH5-ENE2 C7OOH6-ENE2 C7OOH1-ENE3 C7OOH2-ENE5 C7OOH3-ENE3 C7OOH4-ENE3 C7OOH5-ENE3 C7OOH6-ENE3 C7OOH1-ENE4 C7OOH3-ENE4 C7OOH4-ENE4 C7OOH5-ENE4 C7OOH6-ENE4 C7OOH1-ENE5 C7OOH3-ENE5 C7OOH4-ENE5 C7OOH5-ENE5 C7OOH6-ENE5 ! ! ! ! ! 2-METHYLHEPTANE ! 2-METHYLHEPTANE AND ITS CORRESPONDING ALKYL RADICALS; ! RADICAL SITE DENOTED BY LETTER C8H18-2 C8H17-2A C8H17-2B C8H17-2C C8H17-2D C8H17-2E C8H17-2F C8H17-2G ! ! ALL 2-METHYLHEPTENES AND ITS CORRESPONDING ALKENYL RADICALS ! RADICAL SITE DENOTED BY LETTER C8H16-1-2 C8H16-2-2 C8H16-3-2 C8H16-4-2 C8H16-5-2 C8H16-6-2 ! C8H15-1-2 !THIS SPECIES IS A LUMP OF THE VARIOUS C8H15-1-2 RADICALS BELOW ! ! ! 2-METHYLHEPTANE RO. SPECIES; RADICAL SITE ON THE OXYGEN C8H17O-1-2 C8H17O-2-2 C8H17O-3-2 C8H17O-4-2 C8H17O-5-2 C8H17O-6-2 C8H17O-7-2 ! ! 2-METHYLHEPTANE ROO. SPECIES; RADICAL SITE ON THE OXYGEN C8H17OO-1-2 C8H17OO-2-2 C8H17OO-3-2 C8H17OO-4-2 C8H17OO-5-2 C8H17OO-6-2 C8H17OO-7-2 ! ! 2-METHYLHEPTANE ROOH SPECIES; NO RADICAL SITES C8H17OOH-1-2 C8H17OOH-2-2 C8H17OOH-3-2 C8H17OOH-4-2 C8H17OOH-5-2 C8H17OOH-6-2 C8H17OOH-7-2 ! ! 2-METHYLHEPTANE .QOOH SPECIES; C8H16-1DENOTED AS C8 ! A HYPHEN IS NOT USED TO INDICATE OOH POSITION ! RADICAL SITE DENOTED BY LETTER; ! INCLUDES TRANSITION STATE RINGS OF 5, 6, 7, AND 8 ATOMS C8OOH1-2A C8OOH1-2B C8OOH1-2C C8OOH1-2D C8OOH1-2E ! C8OOH2-2A C8OOH2-2C C8OOH2-2D C8OOH2-2E C8OOH2-2F ! C8OOH3-2A C8OOH3-2B C8OOH3-2D C8OOH3-2E C8OOH3-2F C8OOH3-2G ! C8OOH4-2A C8OOH4-2B C8OOH4-2C C8OOH4-2E C8OOH4-2F C8OOH4-2G ! C8OOH5-2A C8OOH5-2B C8OOH5-2C C8OOH5-2D C8OOH5-2F C8OOH5-2G ! C8OOH6-2B C8OOH6-2C C8OOH6-2D C8OOH6-2E C8OOH6-2G ! C8OOH7-2C C8OOH7-2D C8OOH7-2E C8OOH7-2F ! ! 2-METHYLHEPTANE .OOQOOH SPECIES; C8H16-1DENOTED AS C8 ! A HYPHEN IS NOT USED TO INDICATE OOH POSITION ! A HYPHEN IS NOT USED TO INDICATE OO POSITION ! RADICAL SITE ON THE OXYGEN IN O2 C8OOH1-OO1-2 C8OOH1-OO2-2 C8OOH1-OO3-2 C8OOH1-OO4-2 C8OOH1-OO5-2 ! C8OOH2-OO1-2 C8OOH2-OO3-2 C8OOH2-OO4-2 C8OOH2-OO5-2 C8OOH2-OO6-2 ! C8OOH3-OO1-2 C8OOH3-OO2-2 C8OOH3-OO4-2 C8OOH3-OO5-2 C8OOH3-OO6-2 C8OOH3-OO7-2 ! C8OOH4-OO1-2 C8OOH4-OO2-2 C8OOH4-OO3-2 C8OOH4-OO5-2 C8OOH4-OO6-2 C8OOH4-OO7-2 ! C8OOH5-OO1-2 C8OOH5-OO2-2 C8OOH5-OO3-2 C8OOH5-OO4-2 C8OOH5-OO6-2 C8OOH5-OO7-2 ! C8OOH6-OO2-2 C8OOH6-OO3-2 C8OOH6-OO4-2 C8OOH6-OO5-2 C8OOH6-OO7-2 ! C8OOH7-OO3-2 C8OOH7-OO4-2 C8OOH7-OO5-2 C8OOH7-OO6-2 ! ! 2-METHYLHEPTANE CYCLIC ETHER SPECIES; NO RADICAL SITES C8H16O1-1-2 C8H16O1-2-2 C8H16O1-3-2 C8H16O1-4-2 C8H16O1-5-2 ! C8H16O2-3-2 C8H16O2-4-2 C8H16O2-5-2 C8H16O2-6-2 ! C8H16O3-4-2 C8H16O3-5-2 C8H16O3-6-2 C8H16O3-7-2 ! C8H16O4-5-2 C8H16O4-6-2 C8H16O4-7-2 ! C8H16O5-6-2 C8H16O5-7-2 ! C8H16O6-7-2 ! ! 2-METHYLHEPTANE KETO-HYDROPEROXIDE (KET) SPECIES; C8H16-1DENOTED AS C8 ! THERE ARE NO RADICAL SITES ! (1ST NUMBER IS KETENE GROUP; 2ND NUMBER IS OOH GROUP) ! C8KET1-1-2 C8KET1-2-2 C8KET1-3-2 C8KET1-4-2 C8KET1-5-2 ! C8KET3-1-2 C8KET3-2-2 C8KET3-4-2 C8KET3-5-2 C8KET3-6-2 C8KET3-7-2 ! C8KET4-1-2 C8KET4-2-2 C8KET4-3-2 C8KET4-5-2 C8KET4-6-2 C8KET4-7-2 ! C8KET5-1-2 C8KET5-2-2 C8KET5-3-2 C8KET5-4-2 C8KET5-6-2 C8KET5-7-2 ! C8KET6-2-2 C8KET6-3-2 C8KET6-4-2 C8KET6-5-2 C8KET6-7-2 ! C8KET7-3-2 C8KET7-4-2 C8KET7-5-2 C8KET7-6-2 ! !**************************************CYCLOHEXANE SPECIES*********************************************** ! !MJR: CHANGED C6H11-16 TO C6H111-6 / C6H11 TO C6H111-3 / HEX1AL6J TO C5H10CHO-1 / C4H5-N TO C4H5-N / CYHX13N5J TO CYC6H7 / HX1EN5Q6J TO C6H10OOH5-6 / X15C6H10 TO C6H101-5 / HX1EN4Q6J TO C6H101OOH4-6 !CYHX13N5J AND CYHX14N3J ARE RESONANT STRUCTURES OF THE SAME SPECIES. CHANGED CYHX14N3J TO CYHX13N5J, THE MORE STABLE 1,3-DIENE STRUCTURE ! REMOVE THE FOLLOWING REACTION: CYHX13N5J = CYHX14N3J 3.cyhx1en4q CHX CHXRAD CHXOJ CHXO2J CHXO2H CYCHEXENE C6H12-16 CYHX1N3J CYHX1N4J CYHX13ENE CYHX14ENE CYHX1N3OJ CYHX1N4OJ HEX5ENAL HXEN6AL1J HXEN4AL6J HX2ENAL6J HX1N5AL6J HX5ENAL1J HX5ENAL4J C2H2OOH CH2CHCHCHO PENT13N1J CHX1Q2J CHX1Q3J CHX1Q4J HX13EN6J HX1EN3Q6J HX1EN1Q6J HX1EN6Q6J CHXYO12 CHXYO13 CHXYO14 BT1EN3Q4J BT1EN1Q4J BT1EN4Q4J CHX1*O2J CHX1*O3J CHX1*O4J HX1N3*O6J BT1N3*O4J CHX1Q2QJ CHX1Q3QJ CHX1Q4QJ CHX1*O2Q CHX1*O3Q CHX1*O4Q CHX1*O2OJ CHX1*O3OJ CHX1*O4OJ HX16AL1J HX12AL6J HX13AL6J HX15AL6J HX14AL6J HX14EN6J BUT12AL4J BUT13AL4J BT14AL1J HCOCJ*O CHOCO2J AC3H4CHO1 HX2N1AL6J HX1N1Q6AL HX1N4Q6AL HX1N3Q6AL H1N4OJ6AL H1N3OJ6AL HX1NOJ6AL HEX15EN3Q HEX15EN1Q HX15EN3OJ HX15EN1OJ HX1N5Q6AL H1N5OJ6AL BUT14DIAL PRO13DIAL PRO13AL1J CHX1Q2Q3J CHX1Q2Q4J CHX1Q3Q2J CHX1Q3Q5J CHX1Q3Q4J CHX1Q4Q2J CYHX1EN3Q CYHX1EN4Q CH2cC5H9 CYC6H7 ! ! !**************************************CYCLOPENTANE SPECIES*********************************************** ! !ADDED APRIL 2014 CPT CYC5H9 CYC5H8 CYC5H71-3 CYC5H71-4 CYC51EN3OJ C5H71-4-5 C53OH1EN5J C5H5 C5H6 C4H6CHO2-5 C4H6CHO4-5 NC3H4OH1-3 CHCHCHO CPTO2H CPTO2J CPT1Q2J CPT1Q3J CPTOJ CPTQ2QJ CPTQ3QJ CPT1*O2Q CPT1*O3Q CPT1*O2J CPTYO12 CPTYO123J CYC5O1EN5J PENT16AL1J PENT12AL5J PENT14AL5J PENT13AL5J CJXOCH2CHO PT1N3*O5J CH2CXOCHO C2H3OC3H4A PT1N3Q5J PT1N1Q5J PT1N4Q5J CPTYO13 CPTO C5H714-1 ! ! END !-------------------------------------------------------------------------------! REACTIONS C6H5CH3+OH<=>C6H5OH+CH3 2.35E+03 2.88 3221 C6H5CH3+CH3OCH2=C6H5CH2+CH3OCH3 1.21E+11 0 9630 C6H5CH3+CH3OCH2O2=C6H5CH2+CH3OCH2O2H 2.30E-01 4.403 13547.2 C6H5CH3+CH2OCH2O2H=C6H5CH2+CH3OCH2O2H 1.21E+11 0 9630 C6H5CH3+O2CH2OCH2O2H=>C6H5CH2+2CH2O+HO2+OH 2.30E-01 4.403 13547.2 C6H5CH2+CH3OCH2O2=C6H5CH2O+CH3OCH2O 5.00E+12 0 0 L-C6H4+H<=>C-C6H4+H 1.40E+54 -11.7 34500 C-C6H4+H<=>C6H5 2.40E+60 -13.66 29500 L-C6H4+H<=>C6H5 1.70E+78 -19.72 31400 C6H3+H<=>L-C6H4 3.40E+43 -9.01 12120 L-C6H4+H<=>C6H3+H2 1.33E+06 2.53 9240 L-C6H4+OH<=>C6H3+H2O 3.10E+06 2 430 C6H2+H<=>C6H3 1.10E+30 -4.92 10800 C6H3+H<=>C6H2+H2 3.00E+13 0 0 C6H3+OH<=>C6H2+H2O 4.00E+12 0 0 C6H3+H<=>C4H2+C2H2 2.80E+23 -2.55 10780 C6H5+H(+M)<=>C6H6(+M) +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WANG ET AL. C&F, 110: 173. 1994 !\COMMENT: LOW / +6.6000000E+075 -1.6300000E+001 +7.0000000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.0000000E+000 +1.0000000E-001 +5.8490000E+002 +6.1130000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES FULVENE<=>C6H6 +2.9500000E+031 -4.9700000E+000 +8.8470000E+004 !\AUTHOR: !\REF:PITZ2001 !\COMMENT: FULVENE<=>C6H5+H +8.5110000E+024 -2.5050000E+000 +1.1333000E+005 !\AUTHOR: !\REF:10ATM/MILLER&KLIPPENSTEIN, J.PHYS.CHEM.A, 2003, PP. 7783-7799 !\COMMENT: ! C6H6+H<=>FULVENE+H 8.43E+32 -4.95 51244 C6H6+H<=>C6H5+H2 2.50E+14 0 16000 C6H6+O2<=>C6H5+HO2 6.30E+13 0 60000 C6H6+O<=>C6H5+OH 2.00E+13 0 14700 C6H6+OH<=>C6H5+H2O 1.20E+00 4.1 -301 C6H6+HO2<=>C6H5+H2O2 5.50E+12 0 28900 C6H6+CH3<=>C6H5+CH4 7.32E+12 0 18920 C6H5+CH2O<=>C6H6+HCO 8.55E+04 2.19 38 C6H5+HCO<=>C6H6+CO 8.55E+04 2.19 38 C6H5=>H+C4H2+C2H2 4.30E+12 0.62 77294 C6H6+O<=>C6H5O+H 2.20E+13 0 4530 C6H6+OH<=>C6H5OH+H 1.32E+02 3.25 5590 C6H5+HO2<=>C6H5O+OH 5.00E+12 0 0 C6H5+O2<=>C6H5O+O 2.60E+13 0 6120 C6H5+O2<=>O-C6H4O2+H 3.00E+13 0 8980 C6H5+O2<=>C6H5OO 1.86E+13 -0.22 -711 C6H5OO<=>C6H5O+O 1.27E+15 -0.246 38536 C6H5O+OH<=>C6H5OOH 2.00E+13 0 0 C6H5O+H(+M)<=>C6H5OH(+M) 1.00E+14 0 0 LOW / 1E+94 -21.84 13880 / TROE / 0.043 304.2 60000 5896 / C6H4OH+H<=>C6H5OH 1.00E+14 0 0 C6H5OH<=>C5H6+CO 4.31E+15 -0.61 74115 C6H5OH+H<=>C6H5O+H2 1.20E+14 0 12400 C6H5OH+O2<=>C6H5O+HO2 1.00E+13 0 38800 C6H5OH+O<=>C6H5O+OH 1.30E+13 0 2900 C6H5OH+OH<=>C6H5O+H2O 1.40E+08 1.4 -960 C6H5OH+HO2<=>C6H5O+H2O2 1.00E+12 0 10000 C6H5OH+CH3<=>C6H5O+CH4 1.80E+11 0 7700 C6H5OH+C3H5-A<=>C6H5O+C3H6 4.90E+11 0 9400 C6H5OH+C4H5-I<=>C6H5O+C4H6 4.90E+11 0 9400 C6H5OH+C6H5<=>C6H5O+C6H6 4.90E+12 0 4400 C6H5OH+C6H5OO<=>C6H5O+C6H5OOH 1.33E+11 0 14000 C6H5OH+H<=>C6H4OH+H2 1.70E+14 0 16000 C6H5OH+O<=>C6H4OH+OH 2.00E+13 0 14700 C6H5OH+OH<=>C6H4OH+H2O 1.40E+13 0 4600 C6H5OH+HO2<=>C6H4OH+H2O2 4.00E+11 0 28900 C6H5OH+CH3<=>C6H4OH+CH4 2.00E+12 0 15000 C6H5OH+O<=>OC6H4OH+H 1.60E+13 0 3400 C6H5O<=>CO+C5H5 2.00E+11 0 43900 C6H5O+H<=>CO+C5H6 1.00E+13 0 0 C6H5O+O<=>C5H5+CO2 1.00E+13 0 0 C6H5O+O<=>OC6H4OH 2.60E+10 0.47 800 C6H4OH+O2<=>OC6H4OH+O 2.10E+13 0 6100 OC6H4OH<=>C5H4OH+CO 7.40E+11 0 43800 C6H5O+O<=>P-C6H4O2+H 4.25E+13 0 0 C6H5O+O<=>O-C6H4O2+H 8.50E+13 0 0 C6H5O+HO2<=>O-OC6H5OJ+OH 1.00E+12 0 0 P-C6H4O2+H<=>P-OC6H5OJ 4.00E+12 0 9740 O-C6H4O2+H<=>O-OC6H5OJ 4.00E+12 0 6960 O-C6H4O2<=>C5H4O+CO 1.00E+12 0 40000 P-C6H4O2<=>C5H4O+CO 3.70E+11 0 59000 P-C6H3O2+H<=>P-C6H4O2 1.00E+14 0 0 P-C6H4O2+H<=>P-C6H3O2+H2 2.00E+12 0 8100 P-C6H4O2+O<=>P-C6H3O2+OH 1.40E+13 0 14700 P-C6H4O2+OH<=>P-C6H3O2+H2O 1.00E+06 2 4000 P-C6H4O2+H<=>C5H5O+CO 2.50E+13 0 4700 P-C6H3O2+H<=>2C2H2+2CO 1.00E+14 0 0 P-C6H3O2+O=>C2H2+HCCO+2CO 1.00E+14 0 0 C5H6+C2H3<=>C6H6+CH3 2.10E+67 -16.08 42460 C5H5+H(+M)<=>C5H6(+M) +2.6000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: LOW / +4.4000000E+080 -1.8280000E+001 +1.2994000E+004 / !LOW-PRESSURE-LIMIT TROE / +6.8000000E-002 +4.0070000E+002 +4.1360000E+003 +5.5020000E+003 / !TROE PARAMETERS CO / 1.500 / CO2 / 2.000 / H2O / 6.000 / H2 / 2.000 / CH4 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES C5H6(+M)<=>C3H4-A+C2H2(+M) +3.8000000E+017 +0.0000000E+000 +1.0400000E+005 !\AUTHOR: !\REF:MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001 !\COMMENT: LOW / +1.0000000E+098 -2.2250000E+001 +1.2632150E+005 / !LOW-PRESSURE-LIMIT TROE / +1.4410000E-001 +5.3580000E+000 +3.2840000E+003 +6.7100000E+009 / !TROE PARAMETERS CO / 1.500 / CO2 / 2.000 / H2O / 6.000 / H2 / 2.000 / CH4 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES C#CC*CCJ+H<=>C5H6 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: !___________________________________________________________________________________________________________ C5H6+H<=>C5H5+H2 7.20E+13 0 3500 C5H6+O2<=>C5H5+HO2 4.00E+13 0 37150 C5H6+O<=>C5H5+OH 4.80E+04 2.71 1100 C5H6+OH<=>C5H5+H2O 3.08E+06 2 0 C5H6+HO2<=>C5H5+H2O2 1.10E+04 2.6 12900 C5H6+CH3<=>C5H5+CH4 1.80E-01 4 0 C5H6+HCO<=>C5H5+CH2O 1.08E+08 1.9 16000 C5H6+C2H3<=>C5H5+C2H4 1.20E-01 4 0 C5H6+C3H5-A<=>C5H5+C3H6 5.50E+10 0 5505 C5H6+C4H5-I<=>C5H5+C4H6 6.00E+12 0 0 C5H6+C4H5-N<=>C5H5+C4H6 6.00E+12 0 0 C5H6+C6H5<=>C5H5+C6H6 1.00E-01 4 0 C5H6+C6H5O<=>C5H5+C6H5OH 3.16E+11 0 8000 C5H6+H<=>C2H2+C3H5-A 1.55E+37 -6.18 32890 !C5H6+H<=>CYC5H71-3 2.40E+73 -17.85 31500 C5H6+O<=>C5H5O+H 8.90E+12 -0.15 590 DUP C5H6+O<=>C5H5O+H 5.60E+12 -0.06 200 DUP C5H6+H<=>C*CCJC*C 1.10E+14 -0.16 3100 C5H6+OH<=>C*CCJC*COH 1.10E+13 -0.07 870 C*CCJC*COH+O2<=>HOC*CC*O+CH2CHO 1.20E+36 -7.25 33600 CYC5H71-3<=>C*CCJC*C 3.20E+15 0 39500 C*CCJC*C<=>C*CC*CCJ 5.40E+11 -0.7 60 C*CCJC*C+O2<=>C2H3CHO+CH2CHO 1.20E+36 -7.25 33600 C*CCJC*C+O<=>C2H3CHO+C2H3 2.00E+14 0 0 C*CC*CCJ +H<=>C4H5-N+CH3 2.90E+26 -2.18 36770 C*CC*CCJ +OH<=>C*CC*CCOH 1.50E+13 0 0 C*CC*CCJ +O2<=>CH2CHCHCHO+CH2O 8.20E+10 0.18 9140 C*CC*CCOH+H<=>C4H6+CH2OH 2.50E+34 -6.12 16250 CYC5H71-3+O2<=>OC5H7O 8.90E+24 -3.8 20000 OC5H7O+O2<=>OC4H6O+HOCO 6.30E+05 -7.25 33600 OC4H6O+H<=>OC4H5O+H2 2.30E+10 1.05 3279 OC4H6O+OH<=>OC4H5O+H2O 3.50E+09 1.18 -447 OC4H5O+O2<=>O2CCHOOJ+C2H4 1.60E+45 -9.92 20670 O2CCHOOJ<=>HOCO+CO2 3.00E+13 0 4000 CYC5H71-3+H<=>C5H6+H2 3.60E+12 0 0 CYC5H71-3+O<=>C5H6+OH 1.00E+13 0 0 CYC5H71-3+OH<=>C5H6+H2O 2.40E+13 0 0 !C5H6+HO2<=>CYC5H71-3+O2 1.30E+15 -1.07 9530 !CYC5H71-3+O2<=>C5H6+HO2 3.33E+11 0.00 5115 !Warnatz CYC5H71-3+O2<=>C5H6+HO2 1.31E-09 5.66 6060.4 !Desain et al. 2003 analogy with n-c3h7+O2-c3h6+HO2 DUPLICATE CYC5H71-3+O2<=>C5H6+HO2 8.05 3.32 12855.9 DUPLICATE HOC*CC*O+OH<=>HOC*CCJ*O+H2O 2.69E+10 0.76 -340 HOC*CC*O+HO2<=>HOC*CCJ*O+H2O2 1.00E+12 0 11920 HOC*CC*O+CH3<=>HOC*CCJ*O+CH4 3.98E+12 0 8700 HOC*CC*O+O<=>HOC*CCJ*O+OH 7.18E+12 0 1389 HOC*CC*O+O2<=>HOC*CCJ*O+HO2 2.00E+13 0 40700 HOC*CC*O+H<=>HOC*CCJ*O+H2 2.60E+12 0 2600 C2H2OH+CO<=>HOC*CCJ*O 1.51E+11 0 4810 C5H5<=>C3H3+C2H2 1.98E+68 -15 124900 C#CC*CCJ<=>C5H5 8.00E+13 0 34058.3 C3H3+C2H2<=>C#CC*CCJ 4.11E+72 -18.2 45400 C#CC*CCJ+H<=>C5H6-L 1.00E+10 0 0 C5H6-L+O<=>C#CC*CCJ+OH 1.00E+10 0 0 C5H6-L+OH<=>C#CC*CCJ+H2O 1.00E+10 0 0 C5H5+HO2<=>C5H5O+OH 6.30E+29 -4.69 11650 C5H5+O2<=>C4H4O+HCO 6.00E+18 -2.48 10970 C5H5+O<=>C4H5-N+CO 3.20E+13 -0.17 440 C5H5+O<=>C5H4O+H 5.80E+13 -0.02 20 C5H5+OH<=>C5H5OH 6.50E+14 -0.85 -2730 DUP C5H5+OH<=>C5H5OH 1.10E+43 -8.76 18730 DUP C5H5+OH<=>C5H5OH 1.10E+59 -13.08 33450 DUP C5H5+OH<=>C5H4OH+H 3.50E+57 -12.18 48350 C5H5+OH<=>C4H6+CO 4.00E+14 0 4500 C5H4OH+H<=>C5H5OH 1.00E+14 0 0 C5H5OH+H<=>C5H5O+H2 4.00E+13 0 6094 C5H5OH+O<=>C5H5O+OH 1.00E+13 0 4683 C5H5OH+OH<=>C5H5O+H2O 1.00E+13 0 1697 C5H5OH+HO2<=>C5H5O+H2O2 1.00E+13 0 15800 C5H5OH+H<=>C5H4OH+H2 3.20E+12 0 0 C5H5OH+O<=>C5H4OH+OH 4.70E+11 0 0 C5H5OH+OH<=>C5H4OH+H2O 5.50E+12 0 1731 C5H5OH+HO2<=>C5H4OH+H2O2 3.60E+03 2.55 10531 C5H5O<=>C5H4O+H 2.90E+32 -6.5 21220 C5H5O<=>C4H5-N+CO 1.10E+79 -19.62 66250 C5H5O<=>CJ*CC*CC*O 2.00E+13 0 14338 C5H5O+O2<=>C5H4O+HO2 6.00E+10 0 1600 CJ*CC*CC*O<=>C*CC*CCJ*O 4.30E+11 -1.05 4118 C4H5-N+CO<=>C*CC*CCJ*O 1.51E+11 0 4810 CJ*CC*CC*O<=>C2H2+CJ*CC*O 3.00E+13 0 43710 CJ*CC*O<=>C2H3CO 1.40E+09 0.98 32100 C2H2+HCO<=>CJ*CC*O 7.77E+06 1.41 7755 C5H4OH+H<=>C5H4O+H2 2.10E+13 0 54000 C5H4OH+O2<=>C5H4O+HO2 3.00E+13 0 5000 C5H4O=>CO+C2H2+C2H2 5.70E+32 -6.76 68500 DUP C5H4O=>CO+C2H2+C2H2 6.20E+41 -7.87 98700 DUP C5H3O+H<=>C5H4O 1.00E+14 0 0 C5H4O+H<=>C5H3O+H2 2.00E+12 0 8100 C5H4O+O<=>C5H3O+OH 1.40E+13 0 1470 C5H4O+OH<=>C5H3O+H2O 1.10E+08 1.42 1450 C5H3O=>C2H2+CO+C2H 2.00E+13 0 51000 C5H3O+O2=>CO2+C2H2+HCCO 9.70E+58 -13.47 38180 C5H4O+H<=>C4H5-N+CO 2.10E+61 -13.27 40810 C5H4O+O<=>C4H4+CO2 1.00E+13 0 2000 C4H4O+H<=>C3H5-A+CO 6.60E+13 -0.02 2740 DUP C4H4O+H<=>C3H5-A+CO 5.90E+06 2 1300 DUP C4H4O+O<=>CH2CHO+HCCO 3.00E+08 1.45 -860 C4H4O+OH<=>C3H5-A+CO2 3.00E+12 0 0 C4H4O+OH=>C2H2+HCCO+H2O 2.02E+13 0 5933 ! ! ! C5H5+C2H2=C6H5CH2 1.00E+00 0 0 PLOG / 0.01 4.5E+21 -2.88 31210 / PLOG / 0.1 1.01E+17 -1.35 33350 / PLOG / 1 75700000 1.5 34420 / PLOG / 10 141000 2.37 38620 / PLOG / 100 0.0183 4.42 41700 / C3H3+C4H4<=>C6H5CH2 1.00E+13 0 0 C7H6+H=C6H5CH2 1.00E+00 0 0 PLOG / 0.01 1.97E+22 -2.3 8440 / PLOG / 0.1 1.34E+18 -0.99 8710 / PLOG / 1 4.37E+12 0.67 8420 / PLOG / 10 33.8 4.01 6210 / PLOG / 100 0.00000112 6.25 6040 / C5H5+C2H2=C7H6+H 1.29E+21 -2.38 32400 PLOG / 0.01 70.7 3.42 28740 / PLOG / 0.1 0.158 4.18 29670 / PLOG / 1 0.0000696 5.17 30930 / PLOG / 10 0.00000237 5.6 33540 / PLOG / 100 1.15E-44 17.07 22460 / C7H6=C7H5+H 1.02E+116 -28.46 157860 PLOG / 0.1 1.02E+116 -28.46 157860 / PLOG / 1 4.9E+66 -14.64 119550 / PLOG / 10 1.17E+27 -3.54 89150 / C7H6+H=C7H5+H2 1.90E+08 1.847 4965 C7H6+OH=C7H5+H2O 1.20E+05 2.621 -515 C7H6+CH3=C7H5+CH4 1.87E+04 2.724 6008 C7H5=C4H2+C3H3 8.71E+92 -23.08 117070 PLOG / 0.013 8.71E+92 -23.08 117070 / PLOG / 0.13 1.82E+102 -25.22 130330 / PLOG / 1 8.51E+82 -19.18 125340 / PLOG / 10 2.4E+56 -11.65 106750 / C4H3-N+C3H3=C7H6 1.00E+13 0 0 C6H5CH2+H=C6H5+CH3 4.50E+58 -11.9 51860 PLOG / 0.0395 4.5E+58 -11.9 51860 / PLOG / 0.132 2.03E+64 -13.37 59520 / PLOG / 1 5.83E+67 -14.15 68330 / PLOG / 10 8.85E+68 -14.23 78410 / C6H5CH3+H<=>C6H6+CH3 9.49E+05 2 944 C6H4CH3<=>L-C6H4+CH3 6.11E+45 -8.857 94350.6 PLOG / 0.5 6.11E+45 -8.857 94350.6 / PLOG / 1 8E+41 -7.72 92300.3 / PLOG / 10 1.66E+30 -4.318 85756.9 / C6H5CH3+O<=>OC6H4CH3+H 1.66E+07 1.8 3974 C6H5CH3+O=HOC6H4CH3 3.51E+31 -4.73 38428.6 C6H5CH3+O=C5H5CH3+CO 6.02E+15 -0.49 14993 C6H5CH2+O<=>C6H5CHO+H 2.11E+14 0 0 C6H5CH2+O<=>C6H5+CH2O 5.95E+13 0 0 C6H5CH2+O=C6H5CH2O 2.28E+14 0 0 C6H4CH3+O<=>OC6H4CH3 1.00E+14 0 0 C6H5CH3+OH<=>HOC6H4CH3+H 3.14E+01 3.365 4719.1 C6H5CH2OH<=>C6H5CH2+OH 2.08E+18 -0.615 92540.6 C6H4CH3+OH<=>HOC6H4CH3 3.00E+13 0 0 C6H5CH2OO(+M)<=>C6H5CH2+O2(+M) 4.17E+36 -7.06798 32235 LOW / 0.000001797 5.4 -7630 / TROE / 0.6114198 9999806000 1.037924 1786062000 / C6H5CH2OO=C6H5CHO+OH 1.00E+00 0 0 PLOG / 0.1 4.62E+51 -14.36 42745.3 / PLOG / 1 9.639E+50 -13.318 45385.01 / PLOG / 10 6.216E+38 -8.962 43515.25 / PLOG / 100 7.674E+36 -7.577 47350.2 / C6H5CH2OO=C6H5O+CH2O 1.00E+00 0 0 PLOG / 0.1 9.819E+59 -16.131 42369.18 / PLOG / 1 2.825E+53 -13.63 41916.64 / PLOG / 10 1.494E+42 -9.785 39545.94 / PLOG / 100 3.547E+32 -6.588 37139.52 / C6H5CH2+O2=C6H5CH2O+O 6.30E+12 0 40000 C6H5CH2OO+H=C6H5CH2O+OH 3.80E+14 -0.19 1890 C6H5CH2OO+H=BZCOOH 4.35E+60 -15.92 11400 C6H5CH2OO+H=C6H5CH2+HO2 1.96E+04 2.47 1430 2C6H5CH2OO=>C6H5CH2OH+C6H5CHO+O2 1.40E+10 0 -725 C6H5CH2OO+C6H5CH2OO=>2C6H5CH2O+O2 6.30E+10 0 -725 C6H4CH3+O2<=>O-C6H4O2+CH3 3.00E+13 0 9000 C6H4CH3+O2=>O-O2C6H4CH3 3.21E+132 -38.08 33960 PLOG / 0.01 1.13E+90 -27.98 -1890 / PLOG / 0.1 6.51E+107 -32.05 12220 / PLOG / 1 3.21E+132 -38.08 33960 / PLOG / 10 6.57E+179 -49.68 81660 / PLOG / 100 1.47E+184 -50.24 92040 / O-O2C6H4CH3=>C6H4CH3+O2 1.52E+34 -6.56 48790 PLOG / 0.01 4.6E+27 -5.34 44420 / PLOG / 0.1 2.78E+29 -5.55 45160 / PLOG / 1 1.52E+34 -6.56 48790 / PLOG / 10 3.27E+41 -8.25 56050 / PLOG / 100 9.47E+41 -8.01 59770 / C6H4CH3+O2=OC6H4CH3+O 9.18E+20 -2.3 7370 PLOG / 0.01 2.62E+18 -1.61 5060 / PLOG / 0.1 4.99E+18 -1.68 5320 / PLOG / 1 9.18E+20 -2.3 7370 / PLOG / 10 7.27E+43 -4.72 15600 / PLOG / 100 1.52E+43 -8.3 29100 / C6H4CH3+O2=OC6H4CH2+OH 3.70E+12 -0.18 -1520 PLOG / 0.01 3480000000 0.65 -4200 / PLOG / 0.1 4980000000 0.6 -4060 / PLOG / 1 3.7E+12 -0.18 -1520 / PLOG / 10 1.74E+24 -3.36 8980 / PLOG / 100 3.72E+40 -7.77 24940 / O-O2C6H4CH3=OC6H4CH3+O 3.05E+37 -7.61 43660 PLOG / 0.01 3.76E+24 -4.67 32750 / PLOG / 0.1 2.28E+29 -5.69 36320 / PLOG / 1 3.05E+37 -7.61 43660 / PLOG / 10 1.64E+43 -8.82 50880 / PLOG / 100 3E+38 -7.15 51140 / O-O2C6H4CH3=OC6H4CH2+OH 2.03E+45 -10.17 40220 PLOG / 0.01 5.58E+29 -6.6 23570 / PLOG / 0.1 3.91E+38 -8.69 32140 / PLOG / 1 2.03E+45 -10.17 40220 / PLOG / 10 2.14E+44 -9.5 43440 / PLOG / 100 6.02E+33 -6.25 39470 / OC6H4CH2=C6H6+CO 6.31E+14 0 67160 BZCOOH<=>C6H5CH2O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 PLOG / +1.0000000E-003 +9.3900000E+069 -1.7680000E+001 +5.8006000E+004 / PLOG / +1.0000000E-003 +9.9300000E+035 -8.7100000E+000 +5.6852000E+004 / PLOG / +1.0000000E-002 +3.4200000E+067 -1.6560000E+001 +5.9187000E+004 / PLOG / +1.0000000E-002 +5.8400000E+040 -9.7200000E+000 +6.0734000E+004 / PLOG / +1.0000000E-001 +9.0000000E+060 -1.4260000E+001 +5.8390000E+004 / PLOG / +1.0000000E-001 +9.5400000E+041 -9.6700000E+000 +6.3536000E+004 / PLOG / +1.0000000E+000 +1.4800000E+050 -1.0770000E+001 +5.5271000E+004 / PLOG / +1.0000000E+000 +3.9400000E+036 -7.7100000E+000 +6.3309000E+004 / PLOG / +1.0000000E+001 +1.2000000E+038 -6.9900000E+000 +5.0953000E+004 / PLOG / +1.0000000E+001 +1.0400000E+026 -4.3100000E+000 +6.0142000E+004 / PLOG / +1.0000000E+002 +1.8800000E+029 -4.2800000E+000 +4.7518000E+004 / PLOG / +1.0000000E+002 +1.8000000E+016 -1.2700000E+000 +5.6552000E+004 / BZCOOH<=>C6H5CHO+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 PLOG / +1.0000000E-003 +5.2300000E+053 -1.3550000E+001 +5.7824000E+004 / PLOG / +1.0000000E-002 +2.8100000E+052 -1.2780000E+001 +5.9539000E+004 / PLOG / +1.0000000E-001 +7.0400000E+046 -1.0750000E+001 +5.9238000E+004 / PLOG / +1.0000000E+000 +3.9100000E+036 -7.4100000E+000 +5.6430000E+004 / PLOG / +1.0000000E+001 +3.6800000E+024 -3.6400000E+000 +5.2199000E+004 / PLOG / +1.0000000E+002 +3.8700000E+015 -8.7000000E-001 +4.8720000E+004 / BZCOOH<=>C6H5CHOH+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 PLOG / +1.0000000E-003 +4.3600000E+043 -1.0430000E+001 +5.6928000E+004 / PLOG / +1.0000000E-002 +4.9700000E+046 -1.0930000E+001 +6.0390000E+004 / PLOG / +1.0000000E-001 +2.1800000E+045 -1.0130000E+001 +6.2103000E+004 / PLOG / +1.0000000E+000 +6.5000000E+037 -7.5600000E+000 +6.0788000E+004 / PLOG / +1.0000000E+001 +2.8200000E+026 -3.9500000E+000 +5.7105000E+004 / PLOG / +1.0000000E+002 +8.2600000E+016 -1.0000000E+000 +5.3518000E+004 / C6H5CH2+HO2<=>BZCOOH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 PLOG / +1.0000000E-003 +1.3000000E+027 -5.9100000E+000 -9.6200000E+002 / PLOG / +1.0000000E-002 +6.2900000E+030 -6.6600000E+000 +1.0850000E+003 / PLOG / +1.0000000E-001 +3.5700000E+035 -7.6800000E+000 +4.7340000E+003 / PLOG / +1.0000000E+000 +6.5300000E+035 -7.3600000E+000 +7.0580000E+003 / PLOG / +1.0000000E+001 +4.4200000E+028 -4.9100000E+000 +5.8040000E+003 / PLOG / +1.0000000E+002 +6.4400000E+018 -1.8000000E+000 +2.5380000E+003 / C6H5CH2+HO2<=>C6H5CH2O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 PLOG / +1.0000000E-003 +3.7300000E+012 +1.5000000E-001 +3.0100000E+002 / PLOG / +1.0000000E-003 +7.2400000E-009 +5.3100000E+000 +2.1450000E+003 / PLOG / +1.0000000E-002 +1.8400000E+014 -3.4000000E-001 +1.4090000E+003 / PLOG / +1.0000000E-002 +6.3100000E-008 +5.0400000E+000 +2.7530000E+003 / PLOG / +1.0000000E-001 +8.5900000E+018 -1.6600000E+000 +4.6970000E+003 / PLOG / +1.0000000E-001 +2.1700000E-004 +4.0400000E+000 +5.1680000E+003 / PLOG / +1.0000000E+000 +2.2600000E+024 -3.1500000E+000 +9.5000000E+003 / PLOG / +1.0000000E+000 +1.6300000E+002 +2.4000000E+000 +9.8410000E+003 / PLOG / +1.0000000E+001 +1.1200000E+024 -2.9300000E+000 +1.2339000E+004 / PLOG / +1.0000000E+001 +2.5100000E+004 +1.8800000E+000 +1.3758000E+004 / PLOG / +1.0000000E+002 +2.9000000E+016 -6.6000000E-001 +1.1414000E+004 / PLOG / +1.0000000E+002 +1.0700000E-001 +3.5300000E+000 +1.4011000E+004 / C6H5CH2+HO2<=>C6H5CHO+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 PLOG / +1.0000000E-003 +5.0600000E-003 +3.8800000E+000 +4.1100000E+002 / PLOG / +1.0000000E-002 +2.0200000E-001 +3.4300000E+000 +1.4570000E+003 / PLOG / +1.0000000E-001 +7.3800000E+003 +2.1300000E+000 +4.6550000E+003 / PLOG / +1.0000000E+000 +2.5100000E+009 +6.1000000E-001 +9.4740000E+003 / PLOG / +1.0000000E+001 +2.6600000E+009 +7.3000000E-001 +1.2462000E+004 / PLOG / +1.0000000E+002 +1.2400000E+002 +2.9300000E+000 +1.1678000E+004 / C6H5CH2+HO2<=>C6H5CHOH+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 PLOG / +1.0000000E-003 +6.1300000E-006 +4.9500000E+000 +1.2660000E+003 / PLOG / +1.0000000E-002 +9.5900000E-005 +4.6100000E+000 +2.0400000E+003 / PLOG / +1.0000000E-001 +9.3700000E-001 +3.4800000E+000 +4.7900000E+003 / PLOG / +1.0000000E+000 +6.3200000E+005 +1.8600000E+000 +9.5750000E+003 / PLOG / +1.0000000E+001 +1.4400000E+007 +1.5900000E+000 +1.3148000E+004 / PLOG / +1.0000000E+002 +9.3100000E+000 +3.4700000E+000 +1.2975000E+004 / C6H5CH2OO+HO2=BZCOOH+O2 2.00E+11 0 -1300 BZCOOH+H=>C6H5CHO+H2+OH 6.47E+00 3.98 3384 BZCOOH+OH=>C6H5CHO+H2O+OH 3.00E+05 2.39 -602 BZCOOH+O2=>C6H5CHO+HO2+OH 2.18E+07 2.5 46045 BZCOOH+HO2=>C6H5CHO+H2O2+OH 2.45E-05 5.26 7475.1 BZCOOH+CH3=>C6H5CHO+CH4+OH 2.94E+11 0 9245 C6H5CH2+CH3O2=C6H5CH2O+CH3O 4.10E+04 2.2 -5130 C6H5CH2+C2H5O2=C6H5CH2O+C2H5O 5.00E+12 0 0 C6H4CH3+HO2<=>OC6H4CH3+OH 5.00E+12 0 0 C6H5CH2O=C6H5CHO+H 3.04E+32 -6.665 21880 PLOG / 0.01 3.04E+32 -6.665 21880 / PLOG / 0.1 6.13E+31 -6.261 22360 / PLOG / 1 5.26E+28 -5.081 22250 / PLOG / 10 1.68E+22 -2.901 20760 / PLOG / 100 2.44E+17 -1.307 19540 / C6H5CH2O=C6H5+CH2O 4.59E+43 -9.513 39050 PLOG / 0.01 4.59E+43 -9.513 39050 / PLOG / 0.1 2.88E+38 -7.786 37770 / PLOG / 1 7.21E+33 -6.21 36850 / PLOG / 10 1.32E+27 -4.009 35070 / PLOG / 100 1.08E+21 -2.057 33310 / C6H5CH2O=C6H6+HCO 2.57E+31 -6.215 25760 PLOG / 0.01 2.57E+31 -6.215 25760 / PLOG / 0.1 5.27E+31 -6.153 26880 / PLOG / 1 2.37E+32 -6.095 28810 / PLOG / 10 3.82E+31 -5.663 29840 / PLOG / 100 2.04E+28 -4.576 29200 / C6H5CH2O+H=C6H5CHO+H2 1.33E+13 0 0 C6H5CH2O+O=C6H5CHO+OH 6.67E+12 0 0 C6H5CH2O+OH=C6H5CHO+H2O 3.33E+12 0 0 C6H5CH2O+O2<=>C6H5CHO+HO2 6.00E+10 0 1600 C6H5CHO<=>C6H5CO+H 4.00E+15 0 83700 C6H5+HCO=C6H5CHO 5.00E+12 0 0 C6H5CHO+O2<=>C6H5CO+HO2 6.02E+13 0 39150 C6H5CHO+H<=>C6H5CO+H2 1.31E+05 2.58 1220 C6H5CHO+O<=>C6H5CO+OH 5.94E+12 0 1868 C6H5CHO+OH<=>C6H5CO+H2O 3.37E+12 0 -619 C6H5CHO+HO2<=>C6H5CO+H2O2 3.01E+12 0 11920 C6H5CHO+CH3<=>C6H5CO+CH4 1.00E-06 5.6 1500 C6H5CHO+C2H5<=>C6H5CO+C2H6 1.30E+12 0 7500 C6H5CHO+C3H5-A<=>C6H5CO+C3H6 1.30E+12 0 11500 C6H5CHO+C4H5-I<=>C6H5CO+C4H6 1.30E+12 0 11500 C6H5CHO+C4H5-N<=>C6H5CO+C4H6 1.30E+12 0 7500 C6H5CHO+C5H5<=>C6H5CO+C5H6 1.30E+11 0 11500 C6H5CHO+C6H5<=>C6H5CO+C6H6 1.30E+11 0 11500 C6H5CHO+C6H5CH2<=>C6H5CO+C6H5CH3 1.30E+11 0 11500 C6H5CHO+C6H5O<=>C6H5CO+C6H5OH 1.30E+11 0 11500 C6H5CHO+OC6H4CH3<=>C6H5CO+HOC6H4CH3 1.30E+11 0 11500 C6H5CHO+HOC6H4CH2<=>C6H5CO+HOC6H4CH3 1.30E+11 0 11500 C6H5CHO+H<=>C6H6+HCO 5.80E+13 0 8100 C6H5+CH2O<=>C6H5CHO+H 2.91E+04 2.09 -411 C6H5CHO+OH=C6H5+HOCHO 3.00E+15 -1.076 0 C6H5+CO<=>C6H5CO 1.70E+12 0.63 16900 OC6H4CH3+H<=>HOC6H4CH3 1.00E+14 0 0 HOC6H4CH2+H<=>HOC6H4CH3 1.00E+14 0 0 HOC6H4CH3+O2<=>OC6H4CH3+HO2 1.00E+13 0 38900 HOC6H4CH3+H<=>OC6H4CH3+H2 1.20E+14 0 12400 HOC6H4CH3+O<=>OC6H4CH3+OH 1.30E+13 0 2900 HOC6H4CH3+OH<=>OC6H4CH3+H2O 1.40E+08 1.4 -960 HOC6H4CH3+HO2<=>OC6H4CH3+H2O2 1.00E+12 0 10000 HOC6H4CH3+CH3<=>OC6H4CH3+CH4 1.80E+11 0 7700 HOC6H4CH3+C6H5<=>OC6H4CH3+C6H6 4.90E+12 0 4400 HOC6H4CH3+C5H5<=>OC6H4CH3+C5H6 4.90E+11 0 9400 HOC6H4CH3+C3H5-A<=>OC6H4CH3+C3H6 4.90E+11 0 9400 HOC6H4CH3+C4H5-I<=>OC6H4CH3+C4H6 4.90E+11 0 9400 HOC6H4CH3+C4H5-N<=>OC6H4CH3+C4H6 4.90E+11 0 9400 HOC6H4CH3+C6H5O<=>OC6H4CH3+C6H5OH 4.90E+11 0 9400 HOC6H4CH3+C6H4CH3<=>OC6H4CH3+C6H5CH3 7.90E+13 0 12000 HOC6H4CH3+O2<=>HOC6H4CH2+HO2 2.18E+07 2.5 46045 HOC6H4CH3+H<=>HOC6H4CH2+H2 1.20E+14 0 8400 HOC6H4CH3+O<=>HOC6H4CH2+OH 6.30E+11 0 0 HOC6H4CH3+OH<=>HOC6H4CH2+H2O 5.20E+09 1 870 HOC6H4CH3+HO2<=>HOC6H4CH2+H2O2 4.00E+11 0 14000 HOC6H4CH3+CH3<=>HOC6H4CH2+CH4 1.60E+12 0 11100 HOC6H4CH3+C3H5-A<=>HOC6H4CH2+C3H6 1.60E+12 0 15100 HOC6H4CH3+C3H3<=>HOC6H4CH2+C3H4-P 1.60E+12 0 15100 HOC6H4CH3+C4H5-I<=>HOC6H4CH2+C4H6 1.60E+12 0 15100 HOC6H4CH3+C4H5-N<=>HOC6H4CH2+C4H6 1.60E+12 0 11100 HOC6H4CH3+C5H5<=>HOC6H4CH2+C5H6 1.60E+11 0 15100 HOC6H4CH3+C6H5<=>HOC6H4CH2+C6H6 7.90E+13 0 12000 HOC6H4CH3+C6H5O<=>HOC6H4CH2+C6H5OH 1.60E+11 0 15100 HOC6H4CH3+OC6H4CH3<=>HOC6H4CH2+HOC6H4CH3 1.60E+11 0 15100 HOC6H4CH3+C6H5CH2OO<=>HOC6H4CH2+BZCOOH 4.00E+11 0 14000 HOC6H4CH3+C6H5CH2O<=>HOC6H4CH2+C6H5CH2OH 1.60E+11 0 11100 HOC6H4CH3+H<=>C6H5OH+CH3 5.80E+13 0 8100 OC6H4CH3=>C6H6+CO+H 7.60E+11 0 43800 OC6H4CH3+HO2<=>OCH3C6H4O+OH 8.21E+04 2.2 -5130 OCH3C6H4O<=>C5H4O+CH3CO 3.00E+13 0 35000 HOC6H4CH2+HO2<=>HOC6H4CH2O+OH 1.00E+13 0 0 HOC6H4CH2+CH3<=>C6H5OH+C2H4 5.00E+12 0 0 HOC6H4CH2+O2<=>HOC6H4CH2OO 4.60E+11 0 -380 HOC6H4CH2+O2<=>HOC6H4CH2O+O 6.30E+12 0 40000 HOC6H4CH2O<=>HOC6H4CHO+H 1.99E+13 0 18728 HOC6H4CH2O<=>C6H4OH+CH2O 8.55E+13 0 26017 HOC6H4CH2OO<=>HOC6H4CHO+OH 3.40E+09 1 37500 HOC6H4CH2O+O2<=>HOC6H4CHO+HO2 6.00E+10 0 1600 HOC6H4CH2O+OH<=>HOC6H4CH2OOH 2.00E+13 0 0 HOC6H4CH2+HO2<=>HOC6H4CH2OOH 5.00E+12 0 0 HOC6H4CHO+H<=>HOC6H4CO+H2 4.00E+13 0 3200 HOC6H4CHO+O<=>HOC6H4CO+OH 6.00E+12 0 1800 HOC6H4CHO+OH<=>HOC6H4CO+H2O 7.80E+12 0 0 HOC6H4CHO+HO2<=>HOC6H4CO+H2O2 3.00E+12 0 11000 HOC6H4CHO+CH3<=>HOC6H4CO+CH4 2.00E-06 5.6 1500 HOC6H4CO<=>C6H5O+CO 4.00E+14 0 29500 C6H5CH2O+H=C6H5CH2OH 1.00E+14 0 0 C6H5CH2OH+O2<=>C6H5CHOH+HO2 1.50E+13 0 50150 C6H5CH2OH+H<=>C6H5CHOH+H2 8.00E+13 0 6400 C6H5CH2OH+O<=>C6H5CHOH+OH 4.20E+11 0 -2000 C6H5CH2OH+OH<=>C6H5CHOH+H2O 3.90E+09 1 -1100 C6H5CH2OH+HO2<=>C6H5CHOH+H2O2 2.70E+11 0 12000 C6H5CH2OH+CH3<=>C6H5CHOH+CH4 1.10E+12 0 9100 C6H5CH2OH+C3H3<=>C6H5CHOH+C3H4-P 1.10E+12 0 13100 C6H5CH2OH+C3H5-A<=>C6H5CHOH+C3H6 1.10E+12 0 13100 C6H5CH2OH+C4H5-I<=>C6H5CHOH+C4H6 1.10E+12 0 13100 C6H5CH2OH+C4H5-N<=>C6H5CHOH+C4H6 1.10E+12 0 13100 C6H5CH2OH+C5H5<=>C6H5CHOH+C5H6 1.10E+12 0 9100 C6H5CH2OH+C6H5<=>C6H5CHOH+C6H6 5.20E+13 0 10000 C6H5CH2OH+C6H5O<=>C6H5CHOH+C6H5OH 1.10E+11 0 13100 C6H5CH2OH+C6H5CH2<=>C6H5CHOH+C6H5CH3 1.10E+11 0 13100 C6H5CH2OH+C6H4CH3<=>C6H5CHOH+C6H5CH3 5.20E+13 0 10000 C6H5CH2OH+OC6H4CH3<=>C6H5CHOH+HOC6H4CH3 1.10E+11 0 13100 C6H5CH2OH+HOC6H4CH2<=>C6H5CHOH+HOC6H4CH3 1.10E+11 0 13100 C6H5CH2OH+C6H5CH2O<=>C6H5CHOH+C6H5CH2OH 1.10E+11 0 9100 C6H5CH2OH+O2<=>C6H5CH2O+HO2 1.00E+13 0 56340 C6H5CHO+H<=>C6H5CHOH 1.34E+35 -6.616 20591.7 C6H5CH2OH+H<=>C6H6+CH2OH 5.80E+13 0 8100 C6H5CH2+CH3<=>C6H5C2H5 1.19E+12 0 221 C6H5CHCH3+H<=>C6H5C2H5 1.00E+14 0 0 C6H5C2H5+H<=>C6H5CHCH3+H2 3.97E+02 3.44 3120 C6H5C2H5+OH<=>C6H5CHCH3+H2O 5.17E+09 1 870 C6H5C2H5+O2<=>C6H5CHCH3+HO2 1.81E+12 0 39740 C6H5C2H5+O=C6H5CHCH3+OH 6.60E+05 2.43 1210 C6H5C2H5+HO2=C6H5CHCH3+H2O2 6.80E+03 2.55 10114 C6H5C2H5+CH3=C6H5CHCH3+CH4 3.69E+00 3.31 4002 C6H5C2H5+C2H3=C6H5CHCH3+C2H4 1.00E+03 3.1 8829 C6H5C2H5+C2H5=C6H5CHCH3+C2H6 5.01E+10 0 10400 C6H5C2H5+C3H5-A=C6H5CHCH3+C3H6 7.94E+11 0 16200 C6H5C2H5+C3H5-T=C6H5CHCH3+C3H6 7.94E+11 0 16200 C6H5C2H5+C3H5-S=C6H5CHCH3+C3H6 7.94E+11 0 16200 C6H5C2H5+C6H5=C6H5CHCH3+C6H6 7.94E+11 0 16200 C6H5C2H5+C6H5CHCH3=C6H5CHCH3+C6H5C2H5 7.94E+11 0 16200 C6H5C2H5+CH3O=C6H5CHCH3+CH3OH 4.00E+01 2.9 8609 C6H5C2H5+C4H5-I<=>C6H5CHCH3+C4H6 1.10E+12 0 13100 C6H5C2H5+C4H5-N<=>C6H5CHCH3+C4H6 1.10E+12 0 13100 C6H5C2H5+C5H5<=>C6H5CHCH3+C5H6 1.10E+12 0 9100 C6H5C2H5+C6H5O<=>C6H5CHCH3+C6H5OH 1.10E+12 0 13100 C6H5C2H5+C6H5CH2=C6H5CHCH3+C6H5CH3 7.94E+11 0 16200 C6H5C2H5+OC6H4CH3<=>C6H5CHCH3+HOC6H4CH3 1.10E+11 0 13100 C6H5C2H5+HOC6H4CH2<=>C6H5CHCH3+HOC6H4CH3 1.10E+11 0 13100 C6H5C2H5+O2=C6H5CH2CH2+HO2 3.00E+13 0 52290 C6H5C2H5+H=C6H5CH2CH2+H2 6.65E+05 2.54 6756 C6H5C2H5+O=C6H5CH2CH2+OH 9.80E+05 2.43 4750 C6H5C2H5+OH=C6H5CH2CH2+H2O 5.27E+09 0.97 1586 C6H5C2H5+HO2=C6H5CH2CH2+H2O2 2.38E+04 2.55 16490 C6H5C2H5+CH3=C6H5CH2CH2+CH4 4.52E-01 3.65 7154 C6H5C2H5+C2H3=C6H5CH2CH2+C2H4 6.00E+02 3.3 10502 C6H5C2H5+C2H5=C6H5CH2CH2+C2H6 3.16E+11 0 12300 C6H5C2H5+C3H5-A=C6H5CH2CH2+C3H6 7.94E+11 0 20500 C6H5C2H5+C3H5-T=C6H5CH2CH2+C3H6 7.94E+11 0 20500 C6H5C2H5+C3H5-S=C6H5CH2CH2+C3H6 7.94E+11 0 20500 C6H5C2H5+C6H5=C6H5CH2CH2+C6H6 7.94E+11 0 20500 C6H5C2H5+C6H5CH2=C6H5CH2CH2+C6H5CH3 7.94E+11 0 20500 C6H5C2H5+C6H5CHCH3=C6H5CH2CH2+C6H5C2H5 7.94E+11 0 20500 C6H5C2H5+CH3O=C6H5CH2CH2+CH3OH 2.17E+11 0 6458 C6H5CH2CH2+O2=C6H5CH2CH2OO 4.52E+12 0 0 C6H5CHCH3+O2=C6H5CHOOCH3 6.00E+11 0 3000 C6H5CH2CH2OO=C6H5C2H3+HO2 1.00E+10 0.86 27600 C6H5CHOOCH3=C6H5C2H3+HO2 5.00E+10 0.76 27200 C6H5C2H5+H<=>C6H6+C2H5 1.20E+13 0 5100 C6H5C2H3+H=C6H5CH2CH2 2.50E+11 0.5 2620 C2H4+C6H5=C6H5CH2CH2 2.00E+11 0 7800 C6H5CHCH3<=>C6H5C2H3+H 3.16E+13 0 50669 C6H5CHCH3+O2<=>C6H5C2H3+HO2 7.00E+11 0 15000 C6H5CH2CH2+O2<=>C6H5C2H3+HO2 1.50E+12 0 5000 C6H5CHCH3+HO2=>C6H5CHO+CH3+OH 5.00E+12 0 0 C6H5CH2CH2+HO2=>C6H5CH2+CH2O+OH 5.00E+12 0 0 C6H5C2H3<=>C6H6+C2H2 1.58E+11 0 58440 C6H5CCH2+H<=>C6H5C2H3 1.11E+16 -0.817 690 C6H5+C2H3<=>C6H5C2H3 5.00E+12 0 0 C6H5C2H3+O2<=>C6H5CCH2+HO2 2.00E+13 0 57900 C6H5C2H3+H<=>C6H5CCH2+H2 3.23E+07 2.095 15842 C6H5C2H3+OH<=>C6H5CCH2+H2O 2.11E+13 0 4571 C6H5C2H3+H<=>C6H5CHCH+H2 5.07E+07 1.93 12951 C6H5C2H3+OH<=>C6H5CHCH+H2O 2.02E+13 0 5955 C6H5C2H3+O<=>C6H5CHCH+OH 7.55E+06 1.91 3736 C6H5+C2H4<=>C6H5C2H3+H 2.51E+12 0 6200 C6H5C2H3+O<=>C6H5+CH2CHO 3.50E+13 0 2832 C6H5CCH2+O2<=>C6H5O+CH2CO 1.88E+12 0 7469 C6H5+C2H2<=>C6H5CCH2 1.10E+41 -8.61 18152 C6H5+C2H2<=>C6H5CHCH 6.70E+34 -7.04 10987 C6H5CH2+C6H5CH2<=>C14H14 2.46E+17 -1.26 1560.62 C14H13+H<=>C14H14 1.00E+14 0 0 C14H14+H<=>C14H13+H2 5.02E+04 2.5 -1670 C14H14+O2<=>C14H13+HO2 2.80E+12 0 35000 C14H14+O<=>C14H13+OH 7.96E+10 0.7 3110 C14H14+OH<=>C14H13+H2O 3.17E+06 2 -1430 C14H14+HO2<=>C14H13+H2O2 6.32E+03 2.6 10700 C14H14+CH3<=>C14H13+CH4 1.59E+12 0 6930 C14H14+C3H5-A<=>C14H13+C3H6 2.20E+12 0 9100 C14H14+C6H5CH2<=>C14H13+C6H5CH3 2.20E+11 0 9100 C14H14+C6H5<=>C14H13+C6H6 1.06E+14 0 9949 C14H14+C6H5O<=>C14H13+C6H5OH 5.43E+12 0 20923 C14H13<=>C14H12+H 7.90E+15 0 51864 C14H13+O2<=>C6H5CHO+C6H5CH2O 3.94E+50 -11.5 42250 C14H13+HO2=>C6H5CH2+C6H5CHO+OH 1.92E+13 0 0 C14H12+O2<=>HO2+C14H11 4.00E+13 0 58200 C14H12+H<=>C14H11+H2 8.42E-03 4.62 2583 C14H12+OH<=>C14H11+H2O 2.02E+13 0 5955 C14H12+O<=>C6H5CO+C6H5CH2 7.95E+03 1.66 657.4 C14H12+O<=>C14H11+OH 4.20E+11 0 -1940 C14H12+HO2<=>C14H11+H2O2 2.70E+11 0 11640 C14H12+CH3<=>C14H11+CH4 1.10E+12 0 8827 C14H12+C3H5-A<=>C14H11+C3H6 1.10E+12 0 8827 C14H12+C6H5O<=>C14H11+C6H5OH 5.43E+12 0 20923 C14H12+C6H5CH2<=>C14H11+C6H5CH3 1.10E+11 0 8827 C14H11=>C6H5+C2H+C6H5 1.07E+25 -2.217 88474.6 C14H11+O2<=>C6H5CO+C6H5CHO 1.70E+29 -5.31 6500 C14H13+O2<=>C14H13OO 8.00E+12 0 0 C14H13+HO2<=>C14H13OOH 1.44E+32 -6.01 6053.6 C14H13O+OH<=>C14H13OOH 5.65E+20 -2.417 3153.3 C14H13+HO2<=>C14H13O+OH 1.64E+04 2.74 1144.4 C14H13+HO2<=>C14H12O+H2O 5.07E-05 4.59 927.5 C14H12O+H2O<=>C14H13OOH 5.44E+09 0.473 109000 C6H5CH2+C6H5CHO<=>C14H13O 1.00E+11 0 12900 C14H13OOH+C6H5CH2<=>C14H13OO+C6H5CH3 1.44E+10 0 17700 C14H13OO+HO2<=>C14H13OOH+O2 1.75E+10 0 -3275 C14H13OO+H2O2<=>C14H13OOH+HO2 2.40E+12 0 10000 C14H13OO<=>C14H12OOH 2.59E+12 0 21374 C14H12+HO2<=>C14H12OOH 1.00E+11 0 10530 C14H12OOH+O2<=>C14H12O2H-1O2 8.00E+12 0 0 C14H12O2H-1O2<=>C14H11O-1O2H+OH 1.30E+12 0 18374 C14H11O-1O2H=>C6H5CHO+C6H5CO+OH 1.00E+16 0 43000 C5H5+C5H6=>C9H8+CH3 3.15E+25 -3.935 23108 C5H5+C5H6=>C6H6+C4H5-N 3.00E+29 -4.515 40873 C5H5+C5H6=>C6H5C2H3+C2H3 2.40E+65 -14.2 74645 C5H5+C5H5=>C10H9+H 5.24E+14 -0.853 3650 C5H5+C5H5<=>C10H10 8.00E+12 0 3000 C5H5+CH3<=>C5H5CH3 1.00E+13 0 3000 C5H6+CH3<=>C5H5CH3+H 6.31E+10 0 7492 C5H5CH3<=>C6H6+H2 2.50E+13 0 60000 C5H5CH3+OH=>H2O+FULVENE+H 1.63E+08 1.42 1451 C5H5CH3+CH3=>CH4+FULVENE+H 2.50E+11 0 5000 C5H5CH3+H=>H2+FULVENE+H 1.20E+14 0 8000 C5H5CH3+O2=>HO2+FULVENE+H 4.00E+13 0 37150 C5H5CH3+HO2=>H2O2+FULVENE+H 1.10E+04 2.6 12900 C9H7+H=C9H8 1.00E+14 0 0 C9H8+O2<=>C9H7+HO2 4.00E+13 0 37150 C9H8+HO2<=>C9H7+H2O2 1.10E+04 2.6 12900 C9H8+OH<=>C9H7+H2O 3.08E+06 2 0 C9H8+H<=>C9H7+H2 1.70E+05 2.5 2484 C9H8+O<=>C9H7+OH 4.80E+04 2.71 1100 C9H8+C2H3<=>C9H7+C2H4 1.20E-01 4 0 C9H8+C6H5O<=>C9H7+C6H5OH 3.16E+11 0 8000 C9H8+CH3<=>C9H7+CH4 1.80E-01 4 0 C9H8+C6H5<=>C9H7+C6H6 1.00E-01 4 0 C9H7+O<=>C9H6O+H 2.80E+13 0 0 C9H7+O2<=>C9H6O+OH 1.74E+07 1.3 17667.3 C9H7+HO2=>C9H6O+H+OH 1.24E+13 0 0 C9H7+OH=>C9H6O+H2 4.08E+12 0 0 C9H6O=>C-C6H4+C2H2+CO 3.37E+44 -8 108675.91 C9H8+H<=>C3H3+C6H6 1.00E+13 0 0 H+C9H8=>C6H5+.5C3H4-A+.5C3H4-P 2.50E+12 0 3000 OH+C9H8=>C6H5+C2H4+CO 6.00E+12 0 0 C10H9+H<=>C10H10 1.00E+14 0 0 C10H10+O2<=>C10H9+HO2 4.00E+13 0 37150 C10H10+HO2<=>C10H9+H2O2 1.10E+04 2.6 12900 C10H10+OH<=>C10H9+H2O 3.08E+06 2 0 C10H10+H<=>C10H9+H2 1.70E+05 2.5 2484 C10H10+O<=>C10H9+OH 4.80E+04 2.71 1100 C10H10+C2H3<=>C10H9+C2H4 1.20E-01 4 0 C10H10+C6H5O<=>C10H9+C6H5OH 3.16E+11 0 8000 C10H10+CH3<=>C10H9+CH4 1.80E-01 4 0 C10H10+C6H5<=>C10H9+C6H6 1.00E-01 4 0 C10H10+C5H5<=>C5H6+C10H9 1.10E+11 0 5505 C10H10+C4H5-N<=>C10H9+C4H6 1.00E-01 4 0 C10H9<=>NAPH+H 3.00E+13 0 39000 C10H10+H<=>C4H5-N+C6H6 1.00E+13 0 0 C10H10+OH<=>CH2CHCHCHO+C6H6 1.00E+14 0 0 C10H9+HO2=>C6H5CHO+C3H3+OH 5.00E+12 0 0 NAPH<=>NAPH-+H 8.60E+60 -12.48 148076 NAPH+H<=>NAPH-+H2 2.65E+08 1.87 17096.08 NAPH+OH<=>NAPH-+H2O 9.63E+02 3.02 4373.8 NAPH<=>NAPH*+H 8.60E+60 -12.48 148076 NAPH+H<=>NAPH*+H2 2.65E+08 1.87 17096.08 NAPH+OH<=>NAPH*+H2O 9.63E+02 3.02 4373.8 NAPH+C2H3<=>NAPH-+C2H4 4.08E-01 4.02 8803 NAPH+C2H3<=>NAPH*+C2H4 4.08E-01 4.02 8803 NAPH*+O2<=>NAPHO+O 8.57E+20 -2.27 7189.29 NAPH*+O<=>NAPHO 1.00E+14 0 0 NAPH*+OH<=>NAPHO+H 3.00E+13 0 0 NAPH-+O2<=>NAPHO+O 8.57E+20 -2.27 7189.29 NAPH-+O<=>NAPHO 1.00E+14 0 0 NAPH-+OH<=>NAPHO+H 3.00E+13 0 0 NAPHO<=>C9H7+CO 2.90E+10 0 36424.47 NAPHO+O=>C9H6O+CO+H 1.68E+14 0 0 NAPHO+O2=>C9H6O+CO+OH 6.51E+07 1.3 17667.3 C3H3+NAPH=>FLUORENE+H 3.00E+12 0 23000 C5H5+NAPH=>C14H10+CH3 3.00E+12 0 23000 C6H5+NAPH=>C16H10+H+H2 3.00E+12 0 10000 C6H5CH2+NAPH=>0.28571C16H10+0.571425BIN1A+CH3 3.00E+12 0 23000 PLOG / 1 1.52E+34 -6.56 48790 / PLOG / 10 3.27E+41 -8.25 56050 / PLOG / 100 9.47E+41 -8.01 59770 / C2H3+C2H3=C3H3+CH3 1.8E13 0.0 0.0 ! CJP 091699 adj C2H+CH3=C3H3+H 1.0E13 0.0 0.0 ! JAM 2004 MM /3 C3H2+C3H3=C-C6H4+H 1.0E13 0.0 0.0 !JAM C3H3+OH=C3H2+H2O 0.200E+14 0.000 8000. ! JAM 2007 C3H3+OH=CH2O+C2H2 2.0E12 0.0 0.0 ! JAM 2007 C3H3+OH=C2H3+HCO 1.0E13 0.0 0.0 ! JAM 2007 C3H3+OH=C2H4+CO 2.0E13 0.0 0.0 ! JAM 2007 !!MM X2 C3H3+OH=C3H2(S)+H2O 1.0E12 0.0 0.0 !JAM 2007 C3H3+CH=C4H3-N+H 7.0E13 0.0 0.0 !JAM C4H4+OH=CH2O+C3H3 5.0E12 0.0 0.0 ! JAM C3H3+H=C3H2+H2 2.14E5 2.52 7453. ! abstraction ! Pressure Dependency Added Base Value 30 Torr C3H3+H=C3H2(S)+H2 2.9512E+09 1.28 13474. !bpick jul03 PLOG /0.03947 2.9512E+09 1.28 13474./ PLOG /1. 1.0965E+10 1.13 13929./ PLOG /10. 3.3113E+13 0.195 17579./ C3H3+H=CC3H4 8.9125E+112 -28.26 83611. !bpick jul03 PLOG /0.03947 8.9125E+112 -28.26 83611./ PLOG /1. 1.0715E+21 -2.95 2687./ PLOG /10. 3.2359E+18 -2.05 2053./ C4H5-2+OH=CH2OH+C3H3 3.0E12 0.0 0.0 ! JAM C4H5-2+O=CH2O+C3H3 3.0E13 0.0 0.0 ! JAM C4H6+C3H3=C4H5-2+C3H4-A 5.00E+12 0.000 19500.0 ! Laskinet al. 2000 C3H3+C3H3=FULVENE 7.25E65 -16.015 25035. DUP C3H3+C3H3=FULVENE 4.19E39 -8.958 6098. DUP C3H3+C3H3=C6H6 1.64E66 -15.902 27529. DUP C3H3+C3H3=C6H6 1.20E35 -7.435 5058. DUP C3H3+C3H3=C6H5+H 1.0467E+54 -11.88 28757. !bpick jul03 PLOG /0.03947 1.0467E+54 -11.88 28757./ PLOG /1. 1.6975E+48 -9.977 36755./ PLOG /10. 3.6712E+26 -3.879 28963./ C3H3+C3H5-A => FULVENE + H + H 3.26E29 -5.397 3390. ! JAM, YG, et al 2007 C3H3+C6H5CH2=NAPH+2H 6.03E11 0.0 0.0 !!! CST-new C4H3-N+C2H3=2 C3H3 4.0E+12 0.0 0.0 ! JAM6 C4H5-2+C2H=2 C3H3 4.0E+12 0.0 0.0 ! JAM6 C4H5-I+C3H3=C6H5CH2+H 2.0E12 0.0 0.0 ! JAM (MARINOV) C4H5-I+C3H3=C6H5CH3 1.0E12 0.0 0.0 ! JAM( MARINOV) C4H2+OH=CO+C3H3 2.58E+19 -2.44 3034. ! Proc Comb Inst 31 185-193 (2007) H+O2<=>O+OH 1.040E+014 0.000 15286.0 O+H2<=>H+OH 5.080E+004 2.670 6292.0 OH+H2<=>H+H2O 4.380E+013 0.000 6990.0 O+H2O<=>OH+OH 2.970E+006 2.020 13400.0 H2+M<=>H+H+M 4.577E+019 -1.400 104400.0 H2/ 2.50/ H2O/ 12.00/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ O+O+M<=>O2+M 6.165E+015 -0.500 0.0 H2/ 2.50/ H2O/ 12.00/ AR/ 0.83/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ O+H+M<=>OH+M 4.714E+018 -1.000 0.0 H2/ 2.50/ H2O/ 12.00/ AR/ 0.75/ CO/ 1.50/ CO2/ 2.00/ HE/ 0.75/ CH4/ 2.00/ C2H6/ 3.00/ H+OH+M<=>H2O+M 3.500E+022 -2.000 0.0 H2/ 0.73/ H2O/ 3.65/ CH4/ 2.00/ C2H6/ 3.00/ AR/ 0.38/ H+O2(+M)<=>HO2(+M) 4.650E+012 0.440 0.0 LOW/ 1.737E+019 -1.230 0.0/ TROE/ 6.700E-001 1.000E-030 1.000E+030 1.000E+030/ H2/ 1.30/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.00/ H2O/ 10.00/ AR/ 0.00/ CH4/ 2.00/ C2H6/ 3.00/ H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 LOW/ 6.810E+018 -1.200 0.0/ TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 LOW/ 9.192E+018 -1.200 0.0/ TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/ HO2+H<=>OH+OH 7.079E+013 0.000 295.0 H2+O2<=>H+HO2 5.176E+005 2.433 53502.0 HO2+O<=>OH+O2 3.250E+013 0.000 0.0 HO2+OH<=>H2O+O2 2.456E+013 0.000 -497.0 HO2+HO2<=>H2O2+O2 1.300E+011 0.000 -1630.0 DUP HO2+HO2<=>H2O2+O2 3.658E+014 0.000 12000.0 DUP H2O2(+H2O)<=>OH+OH(+H2O) 2.000E+012 0.900 48749.0 LOW/ 1.865E+025 -2.300 48749.0/ TROE/ 5.100E-001 1.000E-030 1.000E+030/ H2O2(+M)<=>OH+OH(+M) 2.000E+012 0.900 48749.0 LOW/ 2.490E+024 -2.300 48749.0/ TROE/ 4.300E-001 1.000E-030 1.000E+030/ H2O/ 0.00/ CO2/ 1.60/ N2/ 1.50/ O2/ 1.20/ HE/ 0.65/ H2O2/ 7.70/ H2/ 3.70/ CO/ 2.80/ H2O2+H<=>H2O+OH 2.410E+013 0.000 3970.0 H2O2+H<=>H2+HO2 2.150E+010 1.000 6000.0 H2O2+O<=>OH+HO2 9.550E+006 2.000 3970.0 H2O2+OH<=>H2O+HO2 1.740E+012 0.000 318.0 DUP H2O2+OH<=>H2O+HO2 7.590E+013 0.000 7269.0 DUP CO+O(+M)<=>CO2(+M) 1.362E+010 0.000 2384.0 LOW/ 1.173E+024 -2.790 4191.0/ H2/ 2.00/ H2O/ 12.00/ CO/ 1.75/ CO2/ 3.60/ AR/ 0.70/ HE/ 0.70/ CO+O2<=>CO2+O 1.119E+012 0.000 47700.0 CO+OH<=>CO2+H 7.015E+004 2.053 -355.7 DUP CO+OH<=>CO2+H 5.757E+012 -0.664 331.8 DUP CO+HO2<=>CO2+OH 1.570E+005 2.180 17940.0 HCO+M<=>H+CO+M 5.700E+011 0.660 14870.0 H2/ 2.00/ H2O/ 12.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HCO+O2<=>CO+HO2 7.580E+012 0.000 410.0 HCO+H<=>CO+H2 7.340E+013 0.000 0.0 HCO+O<=>CO+OH 3.020E+013 0.000 0.0 HCO+O<=>CO2+H 3.000E+013 0.000 0.0 HCO+OH<=>CO+H2O 1.020E+014 0.000 0.0 HCO+HO2=>CO2+H+OH 3.000E+013 0.000 0.0 HCO+HCO=>H2+CO+CO 3.000E+012 0.000 0.0 HCO+CH3<=>CH4+CO 2.650E+013 0.000 0.0 CH2O+O2<=>HCO+HO2 8.070E+015 0.000 53420.0 HCO+O2<=>O2CHO 1.200E+011 0.000 -1100.0 CH2O+O2CHO<=>HCO+HO2CHO 1.990E+012 0.000 11660.0 OCHO+OH<=>HO2CHO 2.000E+013 0.000 0.0 H+CO2<=>OCHO 7.500E+013 0.000 29000.0 HCO+HCO<=>CH2O+CO 1.800E+013 0.000 0.0 H+O+M<=>OH*+M 1.500E+013 0.000 5975.0 H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ AR/ 0.35/ OH*+H2O<=>OH+H2O 5.930E+012 0.500 -860.0 OH*+H2<=>OH+H2 2.950E+012 0.500 -444.0 OH*+N2<=>OH+N2 1.080E+011 0.500 -1242.0 OH*+OH<=>OH+OH 6.010E+012 0.500 -764.0 OH*+H<=>OH+H 1.310E+012 0.500 -167.0 OH*+AR<=>OH+AR 1.690E+012 0.000 4135.0 OH*<=>OH 1.450E+006 0.000 0.0 OH*+O2<=>OH+O2 2.100E+012 0.500 -478.0 OH*+CO2<=>OH+CO2 2.750E+012 0.500 -968.0 OH*+CO<=>OH+CO 3.230E+012 0.500 -787.0 OH*+CH4<=>OH+CH4 3.360E+012 0.500 -635.0 CH+O2<=>CO+OH* 4.040E+013 0.000 0.0 C2H+O<=>CO+CH* 6.200E+012 0.000 0.0 C+H+M<=>CH*+M 6.000E+014 0.000 6940.0 C2H+O2<=>CO2+CH* 2.170E+010 0.000 0.0 CH*+AR<=>CH+AR 4.000E+011 0.500 0.0 CH*+H2O<=>CH+H2O 5.300E+013 0.000 0.0 CH*+CO<=>CH+CO 2.440E+012 0.500 0.0 CH*+CO2<=>CH+CO2 2.410E-001 4.300 -1694.0 CH*+O2<=>CH+O2 2.480E+006 2.140 -1720.0 CH*+H2<=>CH+H2 1.470E+014 0.000 1361.0 CH*+CH4<=>CH+CH4 1.730E+013 0.000 167.0 CH*<=>CH 1.860E+006 0.000 0.0 CH*+N2<=>CH+N2 3.030E+002 3.400 -381.0 HCO+H(+M)<=>CH2O(+M) 1.090E+012 0.480 -260.0 LOW/ 1.350E+024 -2.570 1425.0/ TROE/ 7.824E-001 2.710E+002 2.755E+003 6.570E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CO+H2(+M)<=>CH2O(+M) 4.300E+007 1.500 79600.0 LOW/ 5.070E+027 -3.420 84348.0/ TROE/ 9.320E-001 1.970E+002 1.540E+003 1.030E+004/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH2O+OH<=>HCO+H2O 7.820E+007 1.630 -1055.0 CH2O+H<=>HCO+H2 5.740E+007 1.900 2740.0 CH2O+O<=>HCO+OH 6.260E+009 1.150 2260.0 CH2O+CH3<=>HCO+CH4 3.830E+001 3.360 4312.0 CH2O+HO2<=>HCO+H2O2 1.880E+004 2.700 11520.0 CH2O+OH<=>HOCH2O 4.500E+015 -1.100 0.0 HOCH2O<=>HOCHO+H 1.000E+014 0.000 14900.0 HOCHO<=>CO+H2O 2.450E+012 0.000 60470.0 HOCHO<=>CO2+H2 2.950E+009 0.000 48520.0 OCHO+HO2<=>HOCHO+O2 3.500E+010 0.000 -3275.0 HOCHO+OH=>H2O+CO2+H 2.620E+006 2.060 916.0 HOCHO+OH=>H2O+CO+OH 1.850E+007 1.510 -962.0 HOCHO+H=>H2+CO2+H 4.240E+006 2.100 4868.0 HOCHO+H=>H2+CO+OH 6.030E+013 -0.350 2988.0 HOCHO+CH3=>CH4+CO+OH 3.900E-007 5.800 2200.0 OCHO+H2O2<=>HOCHO+HO2 2.400E+012 0.000 10000.0 HOCHO+HO2=>H2O2+CO+OH 1.000E+012 0.000 11920.0 HOCHO+O=>CO+OH+OH 1.770E+018 -1.900 2975.0 CH2O+OCHO<=>HOCHO+HCO 5.600E+012 0.000 13600.0 CH3O(+M)<=>CH2O+H(+M) 6.800E+013 0.000 26170.0 LOW/ 1.867E+025 -3.000 24307.0/ TROE/ 9.000E-001 2.500E+003 1.300E+003 1.000E+099/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ CH3O+O2<=>CH2O+HO2 4.380E-019 9.500 -5501.0 CH2O+CH3O<=>CH3OH+HCO 6.620E+011 0.000 2294.0 CH3+CH3OH<=>CH4+CH3O 1.440E+001 3.100 6935.0 CH3O+CH3<=>CH2O+CH4 1.200E+013 0.000 0.0 CH3O+H<=>CH2O+H2 2.000E+013 0.000 0.0 CH3O+HO2<=>CH2O+H2O2 3.010E+011 0.000 0.0 CH2O+H(+M)<=>CH2OH(+M) 5.400E+011 0.454 3600.0 LOW/ 1.270E+032 -4.820 6530.0/ TROE/ 7.187E-001 1.030E+002 1.291E+003 4.160E+003/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ CH2OH+O2<=>CH2O+HO2 1.510E+015 -1.000 0.0 DUP CH2OH+O2<=>CH2O+HO2 2.410E+014 0.000 5017.0 DUP CH2OH+H<=>CH2O+H2 6.000E+012 0.000 0.0 CH2OH+HO2<=>CH2O+H2O2 1.200E+013 0.000 0.0 CH2OH+HCO<=>CH2O+CH2O 1.800E+014 0.000 0.0 CH2OH+CH3O<=>CH2O+CH3OH 2.400E+013 0.000 0.0 CH3OH+HCO<=>CH2OH+CH2O 9.630E+003 2.900 13110.0 OH+CH2OH<=>H2O+CH2O 2.400E+013 0.000 0.0 O+CH2OH<=>OH+CH2O 4.200E+013 0.000 0.0 CH2OH+CH2OH<=>CH2O+CH3OH 3.000E+012 0.000 0.0 CH2OH+HO2<=>HOCH2O+OH 1.000E+013 0.000 0.0 CH2O+HO2<=>OCH2O2H 1.500E+011 0.000 11900.0 OCH2O2H<=>HOCH2O2 3.000E+011 0.000 8600.0 HOCH2O2+HO2<=>HOCH2O2H+O2 3.500E+010 0.000 -3275.0 HOCH2O+OH<=>HOCH2O2H 1.000E+013 0.000 0.0 CH3OH(+M)<=>CH3+OH(+M) 2.084E+018 -0.615 92540.6 LOW/ 1.500E+043 -6.995 97992.2/ TROE/ -4.748E-001 3.558E+004 1.116E+003 9.023E+003/ CH3OH(+M)<=>CH2(S)+H2O(+M) 3.121E+018 -1.017 91712.0 LOW/ 1.430E+047 -8.227 99417.1/ TROE/ 2.545E+000 3.290E+003 4.732E+004 4.711E+004/ CH3OH(+M)<=>CH2OH+H(+M) 7.896E-003 5.038 84467.4 LOW/ 3.390E+042 -7.244 105230.3/ TROE/ -7.391E+001 3.705E+004 4.150E+004 5.220E+003/ CH3OH+H<=>CH2OH+H2 3.070E+005 2.550 5440.0 CH3OH+H<=>CH3O+H2 1.990E+005 2.560 10300.0 CH3OH+O<=>CH2OH+OH 3.880E+005 2.500 3080.0 CH3OH+OH<=>CH2OH+H2O 3.080E+004 2.650 -806.7 CH3OH+OH<=>CH3O+H2O 1.500E+002 3.030 -763.0 CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 CH3O+CH3OH<=>CH2OH+CH3OH 3.000E+011 0.000 4074.0 CH3O+CH3O<=>CH3OH+CH2O 6.030E+013 0.000 0.0 CH3+H(+M)<=>CH4(+M) 1.270E+016 -0.630 383.0 LOW/ 2.477E+033 -4.760 2440.0/ TROE/ 7.830E-001 7.400E+001 2.941E+003 6.964E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH4+H<=>CH3+H2 6.140E+005 2.500 9587.0 CH4+OH<=>CH3+H2O 5.830E+004 2.600 2190.0 CH4+O<=>CH3+OH 1.020E+009 1.500 8600.0 CH4+HO2<=>CH3+H2O2 1.695E+001 3.740 21010.0 CH4+CH2<=>CH3+CH3 2.460E+006 2.000 8270.0 CH3+OH<=>CH2(S)+H2O 4.936E+014 -0.669 -445.8 PLOG/ 0.0100 4.936E+014 -0.669 -445.8/ PLOG/ 0.1000 1.207E+015 -0.778 -175.6/ PLOG/ 1.0000 5.282E+017 -1.518 1772.0/ PLOG/ 10.0000 4.788E+023 -3.155 7003.0/ PLOG/ 100.0000 8.433E+019 -1.962 8244.0/ CH3+OH<=>CH2O+H2 3.502E+005 1.441 -3244.0 PLOG/ 0.0100 3.502E+005 1.441 -3244.0/ PLOG/ 0.1000 8.854E+005 1.327 -2975.0/ PLOG/ 1.0000 1.650E+007 0.973 -2010.0/ PLOG/ 10.0000 5.374E+009 0.287 280.0/ PLOG/ 100.0000 9.494E+018 -2.199 9769.0/ CH3+OH<=>CH2OH+H 1.621E+010 0.965 3210.0 PLOG/ 0.0100 1.621E+010 0.965 3214.0/ PLOG/ 0.1000 1.807E+010 0.950 3247.0/ PLOG/ 1.0000 4.686E+010 0.833 3566.0/ PLOG/ 10.0000 1.525E+013 0.134 5641.0/ PLOG/ 100.0000 3.590E+014 -0.186 8601.0/ CH3+OH<=>H+CH3O 1.186E+009 1.016 11940.0 PLOG/ 0.0100 1.186E+009 1.016 11940.0/ PLOG/ 0.1000 1.188E+009 1.016 11940.0/ PLOG/ 1.0000 1.230E+009 1.011 11950.0/ PLOG/ 10.0000 1.798E+009 0.965 12060.0/ PLOG/ 100.0000 5.242E+010 0.551 13070.0/ CH3+OH<=>HCOH+H2 8.674E+008 0.787 -3046.0 PLOG/ 0.0100 8.674E+008 0.787 -3046.0/ PLOG/ 0.1000 3.115E+009 0.630 -2669.0/ PLOG/ 1.0000 1.557E+011 0.156 -1368.0/ PLOG/ 10.0000 1.704E+021 -2.641 6412.0/ PLOG/ 100.0000 7.250E+020 -2.402 9639.0/ HCOH+OH<=>HCO+H2O 2.000E+013 0.000 0.0 HCOH+H<=>CH2O+H 2.000E+014 0.000 0.0 HCOH+O=>CO2+H+H 5.000E+013 0.000 0.0 HCOH+O=>CO+OH+H 3.000E+013 0.000 0.0 HCOH+O2=>CO2+H+OH 5.000E+012 0.000 0.0 HCOH+O2<=>CO2+H2O 3.000E+013 0.000 0.0 CH3+HO2<=>CH3O+OH 1.000E+012 0.269 -687.5 CH3+HO2<=>CH4+O2 1.160E+005 2.230 -3022.0 CH3+O<=>CH2O+H 5.540E+013 0.050 -136.0 CH3+O2<=>CH3O+O 7.546E+012 0.000 28320.0 CH3+O2<=>CH2O+OH 2.641E+000 3.283 8105.0 CH3+O2(+M)<=>CH3O2(+M) 7.812E+009 0.900 0.0 LOW/ 6.850E+024 -3.000 0.0/ TROE/ 6.000E-001 1.000E+003 7.000E+001 1.700E+003/ CH3O2+CH2O<=>CH3O2H+HCO 1.990E+012 0.000 11660.0 CH4+CH3O2<=>CH3+CH3O2H 9.600E-001 3.770 17810.0 CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+012 0.000 13710.0 CH3O2+CH3<=>CH3O+CH3O 5.080E+012 0.000 -1411.0 CH3O2+HO2<=>CH3O2H+O2 2.470E+011 0.000 -1570.0 CH3O2+CH3O2=>CH2O+CH3OH+O2 3.110E+014 -1.610 -1051.0 CH3O2+CH3O2=>O2+CH3O+CH3O 1.400E+016 -1.610 1860.0 CH3O2+H<=>CH3O+OH 9.600E+013 0.000 0.0 CH3O2+O<=>CH3O+O2 3.600E+013 0.000 0.0 CH3O2+OH<=>CH3OH+O2 6.000E+013 0.000 0.0 CH3O2H<=>CH3O+OH 6.310E+014 0.000 42300.0 CH2(S)+N2<=>CH2+N2 1.500E+013 0.000 600.0 CH2(S)+AR<=>CH2+AR 9.000E+012 0.000 600.0 CH2(S)+H<=>CH+H2 3.000E+013 0.000 0.0 CH2(S)+O<=>CO+H2 1.500E+013 0.000 0.0 CH2(S)+O<=>HCO+H 1.500E+013 0.000 0.0 CH2(S)+OH<=>CH2O+H 3.000E+013 0.000 0.0 CH2(S)+H2<=>CH3+H 7.000E+013 0.000 0.0 CH2(S)+O2=>H+OH+CO 2.800E+013 0.000 0.0 CH2(S)+O2<=>CO+H2O 1.200E+013 0.000 0.0 CH2(S)+H2O<=>CH2+H2O 3.000E+013 0.000 0.0 CH2(S)+CO<=>CH2+CO 9.000E+012 0.000 0.0 CH2(S)+CO2<=>CH2+CO2 7.000E+012 0.000 0.0 CH2(S)+CO2<=>CH2O+CO 1.400E+013 0.000 0.0 CH2+H(+M)<=>CH3(+M) 2.500E+016 -0.800 0.0 LOW/ 3.200E+027 -3.140 1230.0/ TROE/ 6.800E-001 7.800E+001 1.995E+003 5.590E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH2+O2<=>HCO+OH 1.060E+013 0.000 1500.0 CH2+O2=>CO2+H+H 2.640E+012 0.000 1500.0 CH2+O=>CO+H+H 5.000E+013 0.000 0.0 CH2+H<=>CH+H2 1.000E+018 -1.560 0.0 DUP CH2+OH<=>CH+H2O 1.130E+007 2.000 3000.0 CH+O2<=>HCO+O 3.300E+013 0.000 0.0 C+OH<=>CO+H 5.000E+013 0.000 0.0 C+O2<=>CO+O 5.000E+013 0.000 0.0 CH+H<=>C+H2 1.100E+014 0.000 0.0 CH+O<=>CO+H 5.700E+013 0.000 0.0 CH+OH<=>HCO+H 3.000E+013 0.000 0.0 CH2+H<=>CH+H2 2.700E+011 0.670 25700.0 DUP CH+H2O<=>H+CH2O 1.713E+013 0.000 -755.0 CH+CO2<=>HCO+CO 1.700E+012 0.000 685.0 CH3+CH3(+M)<=>C2H6(+M) 2.277E+015 -0.690 174.9 LOW/ 8.054E+031 -3.750 981.6/ TROE/ 0.000E+000 5.700E+002 1.000E+030 1.000E+030/ H2O/ 5.00/ CO/ 2.00/ CO2/ 3.00/ C2H5+H(+M)<=>C2H6(+M) 5.210E+017 -0.990 1580.0 LOW/ 1.990E+041 -7.080 6685.0/ TROE/ 8.420E-001 1.250E+002 2.219E+003 6.882E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H6+H<=>C2H5+H2 1.150E+008 1.900 7530.0 C2H6+O<=>C2H5+OH 3.550E+006 2.400 5830.0 C2H6+OH<=>C2H5+H2O 1.480E+007 1.900 950.0 C2H6+O2<=>C2H5+HO2 6.030E+013 0.000 51870.0 C2H6+CH3<=>C2H5+CH4 5.480E-001 4.000 8280.0 C2H6+HO2<=>C2H5+H2O2 3.460E+001 3.610 16920.0 C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+001 3.640 17100.0 C2H6+CH3O<=>C2H5+CH3OH 2.410E+011 0.000 7090.0 C2H6+CH<=>C2H5+CH2 1.100E+014 0.000 -260.0 CH2(S)+C2H6<=>CH3+C2H5 1.200E+014 0.000 0.0 C2H4+H(+M)<=>C2H5(+M) 9.569E+008 1.463 1355.0 LOW/ 1.419E+039 -6.642 5769.0/ TROE/ -5.690E-001 2.990E+002 -9.147E+003 1.524E+002/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ H2+CH3O2<=>H+CH3O2H 1.500E+014 0.000 26030.0 H2+C2H5O2<=>H+C2H5O2H 1.500E+014 0.000 26030.0 C2H4+C2H4<=>C2H5+C2H3 4.820E+014 0.000 71530.0 CH3+C2H5<=>CH4+C2H4 1.180E+004 2.450 -2921.0 CH3+CH3<=>H+C2H5 4.740E+012 0.105 10664.3 PLOG/ 0.0100 4.740E+012 0.105 10664.3/ PLOG/ 0.1000 2.570E+013 -0.096 11406.1/ PLOG/ 1.0000 3.100E+014 -0.362 13372.5/ PLOG/ 10.0000 2.150E+010 0.885 13532.5/ PLOG/ 100.0000 1.032E+002 3.230 11236.1/ C2H5+H<=>C2H4+H2 2.000E+012 0.000 0.0 C2H5+O<=>CH3CHO+H 1.100E+014 0.000 0.0 C2H5+HO2<=>C2H5O+OH 1.100E+013 0.000 0.0 CH3O2+C2H5<=>CH3O+C2H5O 8.000E+012 0.000 -1000.0 C2H5O+O2<=>CH3CHO+HO2 4.280E+010 0.000 1097.0 CH3+CH2O<=>C2H5O 3.000E+011 0.000 6336.0 CH3CHO+H<=>C2H5O 4.610E+007 1.710 7090.0 C2H5O2+CH2O<=>C2H5O2H+HCO 1.990E+012 0.000 11660.0 CH4+C2H5O2<=>CH3+C2H5O2H 1.810E+011 0.000 18480.0 CH3OH+C2H5O2<=>CH2OH+C2H5O2H 1.810E+012 0.000 13710.0 C2H5O2+HO2<=>C2H5O2H+O2 1.750E+010 0.000 -3275.0 C2H6+C2H5O2<=>C2H5+C2H5O2H 8.600E+000 3.760 17200.0 C2H5O2H<=>C2H5O+OH 6.310E+014 0.000 42300.0 C2H5+O2<=>C2H5O2 3.398E+053 -13.900 9279.0 PLOG/ 0.0400 3.398E+053 -13.900 9279.0/ PLOG/ 1.0000 9.362E+059 -15.280 14240.0/ PLOG/ 10.0000 1.262E+060 -14.910 16240.0/ C2H5+O2<=>C2H4O2H 2.103E+034 -9.010 5444.0 PLOG/ 0.0400 2.103E+034 -9.010 5444.0/ PLOG/ 1.0000 4.884E+033 -8.310 7710.0/ PLOG/ 10.0000 1.705E+045 -11.490 14590.0/ C2H5+O2<=>C2H4+HO2 2.094E+009 0.490 -391.4 DUP PLOG/ 0.0400 2.094E+009 0.490 -391.4/ PLOG/ 1.0000 1.843E+007 1.130 -720.6/ PLOG/ 10.0000 7.561E+014 -1.010 4749.0/ C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 DUP C2H5+O2<=>C2H4O1-2+OH 1.303E+003 1.930 -502.7 PLOG/ 0.0400 1.303E+003 1.930 -502.7/ PLOG/ 1.0000 2.438E+002 2.180 -62.5/ PLOG/ 10.0000 4.621E+009 0.150 5409.0/ C2H5+O2<=>CH3CHO+OH 4.908E-006 4.760 254.3 PLOG/ 0.0400 4.908E-006 4.760 254.3/ PLOG/ 1.0000 6.803E-002 3.570 2643.0/ PLOG/ 10.0000 8.265E+002 2.410 5285.0/ C2H4O2H<=>C2H5O2 2.653E-016 6.960 2396.0 PLOG/ 0.0400 2.653E-016 6.960 2396.0/ PLOG/ 1.0000 1.064E+041 -10.100 26030.0/ PLOG/ 10.0000 1.203E+036 -8.130 27020.0/ C2H5O2<=>CH3CHO+OH 1.237E+035 -9.420 36360.0 PLOG/ 0.0400 1.237E+035 -9.420 36360.0/ PLOG/ 1.0000 1.687E+036 -9.220 38700.0/ PLOG/ 10.0000 2.520E+041 -10.200 43710.0/ C2H5O2<=>C2H4+HO2 1.782E+032 -7.100 32840.0 PLOG/ 0.0400 1.782E+032 -7.100 32840.0/ PLOG/ 1.0000 2.701E+037 -8.470 35840.0/ PLOG/ 10.0000 1.980E+038 -8.460 37900.0/ C2H5O2<=>C2H4O1-2+OH 5.778E+045 -11.900 4112.0 PLOG/ 0.0400 5.778E+045 -11.900 4112.0/ PLOG/ 1.0000 1.916E+043 -10.750 42400.0/ PLOG/ 10.0000 3.965E+043 -10.460 45580.0/ C2H4O2H<=>C2H4O1-2+OH 8.959E+038 -9.400 20660.0 PLOG/ 0.0400 8.959E+038 -9.400 20660.0/ PLOG/ 1.0000 1.224E+037 -8.320 21460.0/ PLOG/ 10.0000 8.848E+030 -6.080 20660.0/ C2H4O2H<=>C2H4+HO2 3.918E+040 -10.200 22250.0 PLOG/ 0.0400 3.918E+040 -10.200 22250.0/ PLOG/ 1.0000 6.825E+040 -9.610 23840.0/ PLOG/ 10.0000 3.980E+034 -7.250 23250.0/ C2H4O2H<=>CH3CHO+OH 5.819E+026 -7.970 20860.0 PLOG/ 0.0400 5.819E+026 -7.970 20860.0/ PLOG/ 1.0000 5.520E+034 -9.880 26230.0/ PLOG/ 10.0000 1.188E+034 -9.020 29210.0/ C2H4O1-2<=>CH3+HCO 3.630E+013 0.000 57200.0 C2H4O1-2<=>CH3CHO 7.407E+012 0.000 53800.0 C2H4O1-2+OH<=>C2H3O1-2+H2O 1.780E+013 0.000 3610.0 C2H4O1-2+H<=>C2H3O1-2+H2 8.000E+013 0.000 9680.0 C2H4O1-2+HO2<=>C2H3O1-2+H2O2 1.130E+013 0.000 30430.0 C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H 1.130E+013 0.000 30430.0 C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H 1.130E+013 0.000 30430.0 C2H4O1-2+CH3<=>C2H3O1-2+CH4 1.070E+012 0.000 11830.0 C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH 1.200E+011 0.000 6750.0 C2H3O1-2<=>CH3CO 8.500E+014 0.000 14000.0 C2H3O1-2<=>CH2CHO 1.000E+014 0.000 14000.0 CH3CHO(+M)<=>CH3+HCO(+M) 2.450E+022 -1.740 86355.0 LOW/ 1.030E+059 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ CH3CHO(+M)<=>CH4+CO(+M) 2.720E+021 -1.740 86355.0 LOW/ 1.144E+058 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ CH3CHO+H<=>CH3CO+H2 1.310E+005 2.580 1220.0 CH3CHO+H<=>CH2CHO+H2 2.720E+003 3.100 5210.0 CH3CHO+O<=>CH3CO+OH 5.940E+012 0.000 1868.0 CH3CHO+OH<=>CH3CO+H2O 3.370E+012 0.000 -619.0 CH3CHO+O2<=>CH3CO+HO2 3.010E+013 0.000 39150.0 CH3CHO+CH3<=>CH3CO+CH4 7.080E-004 4.580 1966.0 CH3CHO+HO2<=>CH3CO+H2O2 3.010E+012 0.000 11920.0 CH3O2+CH3CHO<=>CH3O2H+CH3CO 3.010E+012 0.000 11920.0 CH3CHO+CH3CO3<=>CH3CO+CH3CO3H 3.010E+012 0.000 11920.0 CH3CHO+OH<=>CH3+HOCHO 3.000E+015 -1.076 0.0 CH3CHO+OH<=>CH2CHO+H2O 1.720E+005 2.400 815.0 CH3CO(+M)<=>CH3+CO(+M) 1.070E+012 0.630 16900.0 LOW/ 5.650E+018 -0.970 14600.0/ TROE/ 6.290E-001 8.730E+009 5.520E+000 7.600E+007/ CH3CO+H<=>CH2CO+H2 2.000E+013 0.000 0.0 CH3CO+O<=>CH2CO+OH 2.000E+013 0.000 0.0 CH3CO+CH3<=>CH2CO+CH4 5.000E+013 0.000 0.0 CH3CO+O2<=>CH3CO3 1.200E+011 0.000 -1100.0 CH3CO3+HO2<=>CH3CO3H+O2 1.750E+010 0.000 -3275.0 H2O2+CH3CO3<=>HO2+CH3CO3H 2.410E+012 0.000 9936.0 CH4+CH3CO3<=>CH3+CH3CO3H 1.810E+011 0.000 18480.0 CH2O+CH3CO3<=>HCO+CH3CO3H 1.990E+012 0.000 11660.0 C2H6+CH3CO3<=>C2H5+CH3CO3H 1.700E+013 0.000 20460.0 CH3CO3H<=>CH3CO2+OH 5.010E+014 0.000 40150.0 CH3CO2+M<=>CH3+CO2+M 4.400E+015 0.000 10500.0 CH2CHO(+M)<=>CH2CO+H(+M) 1.430E+015 -0.150 45600.0 LOW/ 6.000E+029 -3.800 43423.9/ TROE/ 9.850E-001 3.930E+002 9.800E+009 5.000E+009/ CH2CHO(+M)<=>CH3+CO(+M) 2.930E+012 0.290 40300.0 LOW/ 9.520E+033 -5.070 41300.0/ TROE/ 7.130E-017 1.150E+003 4.990E+009 1.790E+009/ CH2CHO+O2<=>O2CH2CHO 1.580E+077 -21.900 19350.0 PLOG/ 0.0100 1.580E+077 -21.900 19350.0/ PLOG/ 0.1000 3.880E+069 -18.840 19240.0/ PLOG/ 1.0000 7.800E+059 -15.400 17650.0/ PLOG/ 10.0000 3.050E+050 -12.200 15630.0/ CH2CHO+O2<=>CH2CO+HO2 1.880E+005 2.370 23730.0 PLOG/ 0.0100 1.880E+005 2.370 23730.0/ PLOG/ 0.1000 1.880E+005 2.370 27370.0/ PLOG/ 1.0000 2.510E+005 2.330 23800.0/ PLOG/ 10.0000 7.050E+007 1.630 25290.0/ CH2CHO+O2=>CH2O+CO+OH 2.680E+017 -1.840 6530.0 PLOG/ 0.0100 2.680E+017 -1.840 6530.0/ PLOG/ 0.1000 1.520E+020 -2.580 8980.0/ PLOG/ 1.0000 1.650E+019 -2.220 10340.0/ PLOG/ 10.0000 8.953E+013 -0.600 10120.0/ CH2CHO+O2<=>HO2CH2CO 3.640E+065 -21.870 19020.0 PLOG/ 0.0100 3.640E+065 -21.870 19020.0/ PLOG/ 0.1000 3.640E+058 -19.000 19090.0/ PLOG/ 1.0000 6.650E+048 -15.550 17460.0/ PLOG/ 10.0000 4.800E+038 -12.140 14960.0/ O2CH2CHO<=>HO2CH2CO 8.270E+030 -6.650 24500.0 PLOG/ 0.0100 8.270E+030 -6.650 24500.0/ PLOG/ 0.1000 1.730E+026 -4.990 23760.0/ PLOG/ 1.0000 9.030E+019 -2.920 22170.0/ PLOG/ 10.0000 1.430E+016 -1.670 21210.0/ O2CH2CHO<=>CH2CO+HO2 2.050E+040 -13.310 52150.0 PLOG/ 0.0100 2.050E+040 -13.310 52150.0/ PLOG/ 0.1000 5.720E+045 -14.000 52200.0/ PLOG/ 1.0000 4.160E+055 -15.760 55080.0/ PLOG/ 10.0000 1.120E+061 -16.040 60010.0/ HO2CH2CO=>CO+CH2O+OH 2.360E+017 -2.950 8100.0 PLOG/ 0.0100 2.360E+017 -2.950 8100.0/ PLOG/ 0.1000 2.380E+018 -2.950 8100.0/ PLOG/ 1.0000 2.510E+019 -2.950 8110.0/ PLOG/ 10.0000 4.160E+020 -3.020 8240.0/ HO2CH2CO<=>CH2CO+HO2 1.120E+007 -3.760 21680.0 PLOG/ 0.0100 1.120E+007 -3.760 21680.0/ PLOG/ 0.1000 1.100E+008 -3.760 21680.0/ PLOG/ 1.0000 9.200E+008 -3.730 21630.0/ PLOG/ 10.0000 2.090E+009 -3.550 21220.0/ CH2+CO(+M)<=>CH2CO(+M) 8.100E+011 0.000 0.0 LOW/ 2.690E+033 -5.110 7095.0/ TROE/ 5.907E-001 2.750E+002 1.226E+003 5.185E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH3CO(+M)<=>CH2CO+H(+M) 9.413E+007 1.917 44987.2 LOW/ 1.516E+051 -10.270 55390.0/ TROE/ 6.009E-001 8.103E+009 6.677E+002 5.000E+009/ CH2CO+H<=>HCCO+H2 1.401E+015 -0.171 8783.2 CH2CO+H<=>CH3+CO 7.704E+013 -0.171 4183.2 CH2CO+O<=>CH2+CO2 1.750E+012 0.000 1350.0 CH2CO+O<=>HCCO+OH 1.000E+013 0.000 8000.0 CH2CO+OH<=>HCCO+H2O 1.000E+013 0.000 2000.0 CH2CO+OH<=>CH2OH+CO 2.000E+012 0.000 -1010.0 CH2CO+CH3<=>C2H5+CO 4.769E+004 2.312 9468.0 CH2(S)+CH2CO<=>C2H4+CO 1.600E+014 0.000 0.0 HCCO+OH=>H2+CO+CO 1.000E+014 0.000 0.0 HCCO+O=>H+CO+CO 8.000E+013 0.000 0.0 HCCO+H<=>CH2(S)+CO 1.000E+014 0.000 0.0 HCCO+O2=>OH+CO+CO 1.910E+011 -0.020 1020.0 HCCO+O2=>CO2+CO+H 4.780E+012 -0.142 1150.0 CH+CO+M<=>HCCO+M 7.570E+022 -1.900 0.0 CH+CH2O<=>H+CH2CO 9.460E+013 0.000 -515.0 CH+HCCO<=>CO+C2H2 5.000E+013 0.000 0.0 C2H3+H(+M)<=>C2H4(+M) 6.080E+012 0.270 280.0 LOW/ 1.400E+030 -3.860 3320.0/ TROE/ 7.820E-001 2.075E+002 2.663E+003 6.095E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H4(+M)<=>H2+H2CC(+M) 8.000E+012 0.440 88770.0 LOW/ 7.000E+050 -9.310 99860.0/ TROE/ 7.345E-001 1.800E+002 1.035E+003 5.417E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C2H4+H<=>C2H3+H2 5.070E+007 1.930 12950.0 C2H4+O<=>CH3+HCO 7.453E+006 1.880 183.0 C2H4+O<=>CH2CHO+H 6.098E+006 1.880 183.0 C2H4+OH<=>C2H3+H2O 2.230E+004 2.745 2215.5 C2H4+OH<=>CH3+CH2O 5.350E+000 2.920 -1732.7 PLOG/ 0.0100 5.350E+000 2.920 -1732.7/ PLOG/ 0.0250 3.190E+001 2.710 -1172.3/ PLOG/ 0.1000 5.550E+002 2.360 -180.8/ PLOG/ 1.0000 1.780E+005 1.680 2060.5/ PLOG/ 10.0000 2.370E+009 0.560 6006.7/ PLOG/ 100.0000 2.760E+013 -0.500 11455.1/ C2H4+OH<=>CH3CHO+H 2.370E-007 5.300 -2050.6 PLOG/ 0.0100 2.370E-007 5.300 -2050.6/ PLOG/ 0.0250 8.730E-005 4.570 -618.0/ PLOG/ 0.1000 4.030E-001 3.540 1881.7/ PLOG/ 1.0000 2.380E-002 3.910 1722.7/ PLOG/ 10.0000 8.250E+008 1.010 10507.3/ PLOG/ 100.0000 6.800E+009 0.810 13867.3/ C2H4+OH<=>C2H3OH+H 1.040E+004 2.600 4121.0 PLOG/ 0.0100 1.040E+004 2.600 4121.0/ PLOG/ 0.0250 1.070E+004 2.600 4129.0/ PLOG/ 0.1000 1.520E+004 2.560 4238.3/ PLOG/ 1.0000 3.190E+005 2.190 5255.6/ PLOG/ 10.0000 1.940E+008 1.430 7828.8/ PLOG/ 100.0000 8.550E+010 0.750 11490.8/ C2H4+OH<=>PC2H4OH 1.740E+043 -10.461 7698.7 PLOG/ 0.0100 1.740E+043 -10.461 7698.7/ PLOG/ 0.0250 3.250E+037 -8.629 5214.7/ PLOG/ 0.1000 1.840E+035 -7.750 4908.9/ PLOG/ 1.0000 2.560E+036 -7.752 6946.1/ PLOG/ 10.0000 3.700E+033 -6.573 7605.9/ PLOG/ 100.0000 1.120E+026 -4.101 5757.0/ C2H3OH+O2<=>CH2CHO+HO2 5.310E+011 0.210 39830.0 C2H3OH+O<=>CH2CHO+OH 1.875E+006 1.900 -860.0 C2H3OH+OH<=>CH2CHO+H2O 3.330E+009 1.100 540.5 C2H3OH+CH3<=>CH2CHO+CH4 2.030E-008 5.900 1052.0 C2H3OH+CH3O2<=>CH2CHO+CH3O2H 3.400E+003 2.500 8922.0 C2H3OH+H<=>CH2CHO+H2 1.480E+003 3.077 7220.0 C2H3OH+H<=>C2H2OH+H2 2.470E+007 2.030 15200.0 C2H3OH+H<=>PC2H4OH 3.010E+008 1.577 3670.0 C2H3OH+HO2<=>CH3CHO+HO2 1.490E+005 1.670 6810.0 C2H3OH<=>CH3CHO 7.420E+046 -10.560 67420.0 PLOG/ 0.1000 7.420E+046 -10.560 67420.0/ PLOG/ 1.0000 4.420E+042 -9.090 67069.2/ PLOG/ 100.0000 2.900E+027 -4.350 61612.9/ C2H4+CH3<=>C2H3+CH4 6.620E+000 3.700 9500.0 C2H4+O2<=>C2H3+HO2 4.220E+013 0.000 57623.1 C2H4+CH3O<=>C2H3+CH3OH 1.200E+011 0.000 6750.0 C2H4+CH3O2<=>C2H3+CH3O2H 8.590E+000 3.754 27132.0 C2H4+C2H5O2<=>C2H3+C2H5O2H 8.590E+000 3.754 27132.0 C2H4+CH3CO3<=>C2H3+CH3CO3H 1.130E+013 0.000 30430.0 C2H4+CH3O2<=>C2H4O1-2+CH3O 2.820E+012 0.000 17110.0 C2H4+C2H5O2<=>C2H4O1-2+C2H5O 2.820E+012 0.000 17110.0 C2H4+HO2<=>C2H4O1-2+OH 5.575E+011 0.000 17190.0 CH+CH4<=>C2H4+H 6.000E+013 0.000 0.0 CH2(S)+CH3<=>C2H4+H 2.000E+013 0.000 0.0 C2H2+H(+M)<=>C2H3(+M) 1.710E+010 1.266 2709.0 LOW/ 6.346E+031 -4.664 3780.0/ TROE/ 7.880E-001 -1.020E+004 1.000E-030/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H3+O2<=>CH2O+HCO 1.700E+029 -5.312 6503.1 C2H3+O2<=>CH2CHO+O 7.000E+014 -0.611 5262.4 C2H3+O2=>H+CO+CH2O 5.190E+015 -1.260 3312.6 CH3+C2H3<=>CH4+C2H2 3.920E+011 0.000 0.0 C2H3+H<=>C2H2+H2 9.000E+013 0.000 0.0 C2H3+H<=>H2CC+H2 6.000E+013 0.000 0.0 C2H3+OH<=>C2H2+H2O 3.011E+013 0.000 0.0 C2H3+C2H3<=>C2H2+C2H4 9.600E+011 0.000 0.0 C2H+H(+M)<=>C2H2(+M) 1.000E+017 0.000 0.0 LOW/ 3.750E+033 -4.800 1900.0/ TROE/ 6.460E-001 1.320E+002 1.315E+003 5.566E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H+O<=>CH+CO 5.000E+013 0.000 0.0 C2H+OH<=>H+HCCO 2.000E+013 0.000 0.0 C2H+O2<=>HCO+CO 5.000E+013 0.000 1500.0 C2H+H2<=>H+C2H2 4.900E+005 2.500 560.0 C2H2(+M)<=>H2CC(+M) 8.000E+014 -0.520 50750.0 LOW/ 2.450E+015 -0.640 49700.0/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C2H2+O<=>CH2+CO 7.395E+008 1.280 2472.0 C2H2+O<=>HCCO+H 2.958E+009 1.280 2472.0 C2H2+OH<=>C2H+H2O 2.632E+006 2.140 17060.0 C2H2+OH<=>HCCOH+H 2.800E+005 2.280 12420.0 PLOG/ 0.0100 2.800E+005 2.280 12420.0/ PLOG/ 0.0250 7.467E+005 2.160 12550.0/ PLOG/ 0.1000 1.776E+006 2.040 12670.0/ PLOG/ 1.0000 2.415E+006 2.000 12710.0/ PLOG/ 10.0000 3.210E+006 1.970 12810.0/ PLOG/ 100.0000 7.347E+006 1.890 13600.0/ C2H2+OH<=>CH2CO+H 1.578E+003 2.560 -844.5 PLOG/ 0.0100 1.578E+003 2.560 -844.5/ PLOG/ 0.0250 1.518E+004 2.280 -292.1/ PLOG/ 0.1000 3.017E+005 1.920 598.1/ PLOG/ 1.0000 7.528E+006 1.550 2106.0/ PLOG/ 10.0000 5.101E+006 1.650 3400.0/ PLOG/ 100.0000 1.457E+004 2.450 4477.0/ C2H2+OH<=>CH3+CO 4.757E+005 1.680 -329.8 PLOG/ 0.0100 4.757E+005 1.680 -329.8/ PLOG/ 0.0250 4.372E+006 1.400 226.5/ PLOG/ 0.1000 7.648E+007 1.050 1115.0/ PLOG/ 1.0000 1.277E+009 0.730 2579.0/ PLOG/ 10.0000 4.312E+008 0.920 3736.0/ PLOG/ 100.0000 8.250E+005 1.770 4697.0/ C2H2+OH<=>C2H2OH 3.913E+032 -7.126 5824.0 PLOG/ 0.0100 3.913E+032 -7.126 5824.0/ PLOG/ 0.0250 1.067E+032 -6.847 5508.0/ PLOG/ 0.1000 1.646E+032 -6.717 5822.0/ PLOG/ 1.0000 1.387E+031 -6.087 6348.0/ PLOG/ 10.0000 2.892E+029 -5.288 7055.0/ PLOG/ 100.0000 1.367E+025 -3.754 6543.0/ C2H2+HCO<=>C2H3+CO 1.000E+007 2.000 6000.0 C2H2+CH2<=>C3H3+H 1.200E+013 0.000 6620.0 C2H2+CH2(S)<=>C3H3+H 2.000E+013 0.000 0.0 C2H2+HCCO<=>C3H3+CO 1.000E+011 0.000 3000.0 H2CC+H<=>C2H2+H 1.000E+014 0.000 0.0 H2CC+OH<=>CH2CO+H 2.000E+013 0.000 0.0 H2CC+O2<=>HCO+HCO 1.000E+013 0.000 0.0 H+HCCOH<=>H+CH2CO 1.000E+013 0.000 0.0 C2H5OH<=>C2H4+H2O 3.410E+059 -14.200 83672.6 PLOG/ 0.0010 3.410E+059 -14.200 83672.6/ PLOG/ 0.0100 2.620E+057 -13.300 85262.2/ PLOG/ 0.1000 1.650E+052 -11.500 84745.6/ PLOG/ 1.0000 5.230E+043 -8.900 81506.7/ PLOG/ 10.0000 4.590E+032 -5.600 76062.4/ PLOG/ 100.0000 3.840E+020 -2.060 69465.5/ C2H5OH<=>CH3+CH2OH 1.200E+054 -12.900 100005.7 PLOG/ 0.0010 1.200E+054 -12.900 100005.7/ PLOG/ 0.0100 5.180E+059 -14.000 99906.4/ PLOG/ 0.1000 1.620E+066 -15.300 105390.5/ PLOG/ 1.0000 5.550E+064 -14.500 106183.0/ PLOG/ 10.0000 1.550E+058 -12.300 105768.0/ PLOG/ 100.0000 1.780E+047 -8.960 101058.8/ C2H5OH<=>C2H5+OH 8.100E+046 -11.300 111053.4 PLOG/ 0.0010 8.100E+046 -11.300 111053.4/ PLOG/ 0.0100 1.860E+056 -13.500 107238.4/ PLOG/ 0.1000 4.650E+063 -15.000 109622.8/ PLOG/ 1.0000 4.460E+065 -14.900 112345.0/ PLOG/ 10.0000 2.790E+061 -13.400 113080.2/ PLOG/ 100.0000 6.170E+051 -10.300 109940.7/ C2H5OH+O2<=>PC2H4OH+HO2 2.000E+013 0.000 52800.0 C2H5OH+O2<=>SC2H4OH+HO2 1.500E+013 0.000 50150.0 C2H5OH+H<=>SC2H4OH+H2 8.790E+004 2.680 2910.0 C2H5OH+H<=>PC2H4OH+H2 5.310E+004 2.810 7490.0 C2H5OH+H<=>C2H5O+H2 9.450E+002 3.140 8701.1 C2H5OH+OH<=>SC2H4OH+H2O 7.170E+004 2.540 -1534.0 C2H5OH+OH<=>PC2H4OH+H2O 5.700E+000 3.380 -2394.3 C2H5OH+OH<=>C2H5O+H2O 5.810E-003 4.280 -3560.0 C2H5OH+HO2<=>SC2H4OH+H2O2 3.500E-005 5.260 7475.1 C2H5OH+HO2<=>PC2H4OH+H2O2 3.986E-002 4.300 15333.0 C2H5OH+HO2<=>C2H5O+H2O2 6.470E-007 5.300 10533.1 C2H5OH+CH3O2<=>PC2H4OH+CH3O2H 1.230E+004 2.550 15750.0 C2H5OH+CH3O2<=>SC2H4OH+CH3O2H 8.200E+003 2.550 10750.0 C2H5OH+CH3O2<=>C2H5O+CH3O2H 2.500E+012 0.000 24000.0 C2H5OH+O<=>PC2H4OH+OH 9.690E+002 3.230 4658.0 C2H5OH+O<=>SC2H4OH+OH 1.450E+005 2.470 876.0 C2H5OH+O<=>C2H5O+OH 1.460E-003 4.730 1727.0 C2H5OH+CH3<=>PC2H4OH+CH4 3.300E+002 3.300 12290.0 C2H5OH+CH3<=>SC2H4OH+CH4 1.993E+001 3.370 7634.0 C2H5OH+CH3<=>C2H5O+CH4 2.035E+000 3.570 7721.0 C2H5OH+C2H5<=>PC2H4OH+C2H6 5.000E+010 0.000 13400.0 C2H5OH+C2H5<=>SC2H4OH+C2H6 5.000E+010 0.000 10400.0 SC2H4OH<=>CH3CHO+H 5.690E+052 -13.380 45049.0 PLOG/ 0.0010 5.690E+052 -13.380 45049.0/ PLOG/ 0.0100 3.290E+056 -14.120 48129.0/ PLOG/ 0.1000 8.580E+057 -14.160 50743.0/ PLOG/ 1.0000 5.360E+055 -13.150 51886.0/ PLOG/ 10.0000 1.660E+048 -10.640 50297.0/ PLOG/ 20.0000 8.260E+044 -9.590 49218.0/ PLOG/ 50.0000 1.010E+040 -8.060 47439.0/ PLOG/ 100.0000 1.100E+036 -6.840 45899.0/ SC2H4OH<=>C2H3OH+H 5.400E+046 -11.630 44323.0 PLOG/ 0.0010 5.400E+046 -11.630 44323.0/ PLOG/ 0.0100 1.210E+051 -12.550 47240.0/ PLOG/ 0.1000 2.870E+054 -13.150 50702.0/ PLOG/ 1.0000 3.790E+053 -12.510 52560.0/ PLOG/ 10.0000 6.330E+046 -10.200 51441.0/ PLOG/ 20.0000 3.870E+043 -9.170 50440.0/ PLOG/ 50.0000 5.080E+038 -7.650 48713.0/ PLOG/ 100.0000 5.120E+034 -6.410 47182.0/ SC2H4OH<=>C2H5O 5.480E+045 -11.630 44328.0 PLOG/ 0.0010 5.480E+045 -11.630 44328.0/ PLOG/ 0.0100 2.540E+049 -12.370 46445.0/ PLOG/ 0.1000 1.650E+054 -13.400 50330.0/ PLOG/ 1.0000 1.810E+055 -13.310 53132.0/ PLOG/ 10.0000 4.580E+049 -11.320 52714.0/ PLOG/ 20.0000 4.110E+046 -10.330 51834.0/ PLOG/ 50.0000 6.680E+041 -8.830 50202.0/ PLOG/ 100.0000 6.540E+037 -7.580 48697.0/ SC2H4OH<=>PC2H4OH 2.650E+036 -8.860 51019.0 PLOG/ 0.0010 2.650E+036 -8.860 51019.0/ PLOG/ 0.0100 3.560E+037 -8.890 51114.0/ PLOG/ 0.1000 4.140E+039 -9.190 51912.0/ PLOG/ 1.0000 5.820E+044 -10.340 55296.0/ PLOG/ 10.0000 4.260E+048 -11.060 59458.0/ PLOG/ 20.0000 8.840E+047 -10.740 59901.0/ PLOG/ 50.0000 2.230E+045 -9.840 59604.0/ PLOG/ 100.0000 1.700E+042 -8.830 58737.0/ O2C2H4OH<=>PC2H4OH+O2 3.900E+016 -1.000 30000.0 O2C2H4OH=>OH+CH2O+CH2O 3.125E+009 0.000 18900.0 SC2H4OH+O2<=>CH3CHO+HO2 5.260E+017 -1.638 869.0 PLOG/ 0.0100 5.260E+017 -1.637 838.0/ PLOG/ 0.1000 5.260E+017 -1.637 838.0/ PLOG/ 1.0000 5.280E+017 -1.638 839.0/ PLOG/ 10.0000 1.540E+018 -1.771 1120.0/ PLOG/ 100.0000 3.780E+020 -2.429 3090.0/ SC2H4OH+O2<=>C2H3OH+HO2 5.512E+003 2.495 -414.0 PLOG/ 0.0100 5.120E+002 2.496 -414.0/ PLOG/ 0.1000 5.330E+002 2.490 -402.0/ PLOG/ 1.0000 7.620E+002 2.446 -296.0/ PLOG/ 10.0000 8.920E+003 2.146 470.0/ PLOG/ 100.0000 4.380E+005 1.699 2330.0/ CH3COCH3<=>CH3CO+CH3 2.050E+058 -12.796 100030.1 PLOG/ 0.0100 2.050E+058 -12.796 100030.1/ PLOG/ 0.1000 3.300E+051 -10.574 98221.2/ PLOG/ 1.0000 1.310E+042 -7.657 94660.6/ PLOG/ 10.0000 2.160E+033 -4.989 90916.5/ PLOG/ 100.0000 9.400E+028 -3.669 89022.8/ CH3COCH3+OH<=>CH3COCH2+H2O 1.250E+005 2.483 445.0 CH3COCH3+H<=>CH3COCH2+H2 9.800E+005 2.430 5160.0 CH3COCH3+O<=>CH3COCH2+OH 5.130E+011 0.211 4890.0 CH3COCH3+CH3<=>CH3COCH2+CH4 3.960E+011 0.000 9784.0 CH3COCH3+CH3O<=>CH3COCH2+CH3OH 4.340E+011 0.000 6460.0 CH3COCH3+O2<=>CH3COCH2+HO2 6.030E+013 0.000 48500.0 CH3COCH3+HO2<=>CH3COCH2+H2O2 1.700E+013 0.000 20460.0 CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H 1.700E+013 0.000 20460.0 CH2CO+CH3<=>CH3COCH2 1.760E+004 2.480 6130.0 CH3COCH2+O2<=>CH3COCH2O2 1.200E+011 0.000 -1100.0 CH3COCH3+CH3COCH2O2<=>CH3COCH2+C3KET21 1.000E+011 0.000 5000.0 CH2O+CH3COCH2O2<=>HCO+C3KET21 1.288E+011 0.000 9000.0 HO2+CH3COCH2O2<=>C3KET21+O2 1.000E+012 0.000 0.0 C2H3+HCO<=>C2H3CHO 1.810E+013 0.000 0.0 C2H3CHO+H<=>C2H3CO+H2 1.340E+013 0.000 3300.0 C2H3CHO+O<=>C2H3CO+OH 5.940E+012 0.000 1868.0 C2H3CHO+OH<=>C2H3CO+H2O 9.240E+006 1.500 -962.0 C2H3CHO+O2<=>C2H3CO+HO2 1.005E+013 0.000 40700.0 C2H3CHO+HO2<=>C2H3CO+H2O2 3.010E+012 0.000 11920.0 C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+006 1.780 5911.0 C2H3CHO+C2H3<=>C2H3CO+C2H4 1.740E+012 0.000 8440.0 C2H3CHO+CH3O<=>C2H3CO+CH3OH 1.000E+012 0.000 3300.0 C2H3CHO+CH3O2<=>C2H3CO+CH3O2H 3.010E+012 0.000 11920.0 C2H3+CO<=>C2H3CO 1.510E+011 0.000 4810.0 C2H5+HCO<=>C2H5CHO 1.810E+013 0.000 0.0 C2H5CHO+H<=>C2H5CO+H2 4.000E+013 0.000 4200.0 C2H5CHO+O<=>C2H5CO+OH 5.000E+012 0.000 1790.0 C2H5CHO+OH<=>C2H5CO+H2O 2.690E+010 0.760 -340.0 C2H5CHO+CH3<=>C2H5CO+CH4 2.608E+006 1.780 5911.0 C2H5CHO+HO2<=>C2H5CO+H2O2 2.800E+012 0.000 13600.0 C2H5CHO+CH3O<=>C2H5CO+CH3OH 1.000E+012 0.000 3300.0 C2H5CHO+CH3O2<=>C2H5CO+CH3O2H 3.010E+012 0.000 11920.0 C2H5CHO+C2H5<=>C2H5CO+C2H6 1.000E+012 0.000 8000.0 C2H5CHO+C2H5O<=>C2H5CO+C2H5OH 6.026E+011 0.000 3300.0 C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H 3.010E+012 0.000 11920.0 C2H5CHO+O2<=>C2H5CO+HO2 1.005E+013 0.000 40700.0 C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H 3.010E+012 0.000 11920.0 C2H5CHO+C2H3<=>C2H5CO+C2H4 1.700E+012 0.000 8440.0 C2H5+CO<=>C2H5CO 1.510E+011 0.000 4810.0 CH3OCH3(+M)<=>CH3+CH3O(+M) 4.380E+021 -1.570 83890.0 LOW/ 7.520E+015 0.000 42790.0/ TROE/ 4.540E-001 1.000E-030 2.510E+003/ CH3OCH3+OH<=>CH3OCH2+H2O 6.324E+006 2.000 -651.7 CH3OCH3+H<=>CH3OCH2+H2 7.721E+006 2.090 3384.0 CH3OCH3+O<=>CH3OCH2+OH 7.750E+008 1.360 2250.0 CH3OCH3+HO2<=>CH3OCH2+H2O2 8.670E+002 3.010 12090.0 CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H 3.120E+002 3.120 13190.0 CH3OCH3+CH3<=>CH3OCH2+CH4 1.445E-006 5.730 5700.0 CH3OCH3+O2<=>CH3OCH2+HO2 4.100E+013 0.000 44910.0 CH3OCH3+CH3O<=>CH3OCH2+CH3OH 6.020E+011 0.000 4074.0 CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H 5.000E+012 0.000 17690.0 CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO 4.425E+004 2.600 13910.0 CH3OCH3+OCHO<=>CH3OCH2+HOCHO 1.000E+013 0.000 17690.0 CH3OCH2<=>CH2O+CH3 1.600E+013 0.000 25500.0 CH3OCH2+CH3O<=>CH3OCH3+CH2O 2.410E+013 0.000 0.0 CH3OCH2+CH2O<=>CH3OCH3+HCO 5.490E+003 2.800 5862.0 CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO 1.260E+012 0.000 8499.0 CH3OCH2+O2<=>CH3OCH2O2 2.000E+012 0.000 0.0 CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO 1.000E+012 0.000 11660.0 CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO 2.800E+012 0.000 13600.0 CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O 1.547E+023 -4.500 0.0 CH3OCH2O+OH<=>CH3OCH2O2H 2.000E+013 0.000 0.0 CH3O+CH2O<=>CH3OCH2O 1.000E+011 0.000 7960.0 CH3OCH2O+O2<=>CH3OCHO+HO2 5.000E+010 0.000 500.0 CH3OCHO+H<=>CH3OCH2O 1.000E+013 0.000 7838.0 CH3OCH2O2<=>CH2OCH2O2H 6.000E+010 0.000 21580.0 CH2OCH2O2H=>OH+CH2O+CH2O 1.500E+013 0.000 20760.0 CH2OCH2O2H+O2<=>O2CH2OCH2O2H 7.000E+011 0.000 0.0 O2CH2OCH2O2H<=>HO2CH2OCHO+OH 4.000E+010 0.000 18580.0 HO2CH2OCHO<=>OCH2OCHO+OH 2.000E+016 0.000 40500.0 CH2O+OCHO<=>OCH2OCHO 1.250E+011 0.000 11900.0 OCH2OCHO<=>HOCH2OCO 1.000E+011 0.000 14000.0 HOCH2O+CO<=>HOCH2OCO 1.500E+011 0.000 4800.0 CH2OH+CO2<=>HOCH2OCO 1.500E+011 0.000 35720.0 CH2OCHO+H<=>CH3OCHO 1.000E+014 0.000 0.0 CH3OCO+H<=>CH3OCHO 1.000E+014 0.000 0.0 CH3OCHO(+M)<=>CH3OH+CO(+M) 1.000E+014 0.000 62500.0 LOW/ 6.143E+060 -12.070 75400.0/ TROE/ 7.800E-001 8.280E+009 4.389E+002 6.700E+008/ CH3O+HCO<=>CH3OCHO 3.000E+013 0.000 0.0 CH3+OCHO<=>CH3OCHO 1.000E+013 0.000 0.0 CH3OCHO+O2<=>CH3OCO+HO2 1.000E+013 0.000 49700.0 CH3OCHO+O2<=>CH2OCHO+HO2 2.050E+013 0.000 52000.0 CH3OCHO+OH<=>CH3OCO+H2O 1.580E+007 1.800 934.0 CH3OCHO+OH<=>CH2OCHO+H2O 5.270E+009 0.970 1586.0 CH3OCHO+HO2<=>CH3OCO+H2O2 4.820E+003 2.600 13910.0 CH3OCHO+HO2<=>CH2OCHO+H2O2 2.380E+004 2.550 16490.0 CH3OCHO+O<=>CH3OCO+OH 2.755E+005 2.450 2830.0 CH3OCHO+O<=>CH2OCHO+OH 9.800E+005 2.430 4750.0 CH3OCHO+H<=>CH3OCO+H2 6.500E+005 2.400 4471.0 CH3OCHO+H<=>CH2OCHO+H2 6.650E+005 2.540 6756.0 CH3OCHO+CH3<=>CH3OCO+CH4 7.550E-001 3.460 5481.0 CH3OCHO+CH3<=>CH2OCHO+CH4 4.520E-001 3.650 7154.0 CH3OCHO+CH3O<=>CH3OCO+CH3OH 5.480E+011 0.000 5000.0 CH3OCHO+CH3O<=>CH2OCHO+CH3OH 2.170E+011 0.000 6458.0 CH3OCHO+CH3O2<=>CH3OCO+CH3O2H 4.820E+003 2.600 13910.0 CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H 2.380E+004 2.550 16490.0 CH3OCHO+HCO<=>CH3OCO+CH2O 5.400E+006 1.900 17010.0 CH3OCHO+HCO<=>CH2OCHO+CH2O 1.025E+005 2.500 18430.0 CH3OCO<=>CH2OCHO 1.629E+012 -0.180 40670.0 CH3+CO2<=>CH3OCO 4.760E+007 1.540 34700.0 CH3O+CO<=>CH3OCO 1.550E+006 2.020 5730.0 CH2O+HCO<=>CH2OCHO 1.500E+011 0.000 11900.0 C3H8(+M)<=>CH3+C2H5(+M) 1.290E+037 -5.840 97380.0 LOW/ 5.640E+074 -15.740 98714.0/ TROE/ 3.100E-001 5.000E+001 3.000E+003 9.000E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ NC3H7+H<=>C3H8 1.000E+014 0.000 0.0 IC3H7+H<=>C3H8 1.000E+014 0.000 0.0 C3H8+O2<=>IC3H7+HO2 2.000E+013 0.000 49640.0 C3H8+O2<=>NC3H7+HO2 6.000E+013 0.000 52290.0 H+C3H8<=>H2+IC3H7 1.300E+006 2.400 4471.0 H+C3H8<=>H2+NC3H7 3.490E+005 2.690 6450.0 C3H8+O<=>IC3H7+OH 5.490E+005 2.500 3140.0 C3H8+O<=>NC3H7+OH 3.710E+006 2.400 5505.0 C3H8+OH<=>NC3H7+H2O 1.054E+010 0.970 1586.0 C3H8+OH<=>IC3H7+H2O 4.670E+007 1.610 -35.0 C3H8+HO2<=>IC3H7+H2O2 6.320E+001 3.370 13720.0 C3H8+HO2<=>NC3H7+H2O2 4.080E+001 3.590 17160.0 CH3+C3H8<=>CH4+IC3H7 6.400E+004 2.170 7520.0 CH3+C3H8<=>CH4+NC3H7 9.040E-001 3.650 7154.0 IC3H7+C3H8<=>NC3H7+C3H8 3.000E+010 0.000 12900.0 C2H3+C3H8<=>C2H4+IC3H7 1.000E+011 0.000 10400.0 C2H3+C3H8<=>C2H4+NC3H7 1.000E+011 0.000 10400.0 C2H5+C3H8<=>C2H6+IC3H7 1.000E+011 0.000 10400.0 C2H5+C3H8<=>C2H6+NC3H7 1.000E+011 0.000 10400.0 C3H8+C3H5-A<=>NC3H7+C3H6 7.940E+011 0.000 20500.0 C3H8+C3H5-A<=>IC3H7+C3H6 7.940E+011 0.000 16200.0 C3H8+CH3O<=>NC3H7+CH3OH 3.000E+011 0.000 7000.0 C3H8+CH3O<=>IC3H7+CH3OH 3.000E+011 0.000 7000.0 CH3O2+C3H8<=>CH3O2H+NC3H7 1.386E+000 3.970 18280.0 CH3O2+C3H8<=>CH3O2H+IC3H7 1.019E+001 3.580 14810.0 C2H5O2+C3H8<=>C2H5O2H+NC3H7 1.386E+000 3.970 18280.0 C2H5O2+C3H8<=>C2H5O2H+IC3H7 1.019E+001 3.580 14810.0 NC3H7O2+C3H8<=>NC3H7O2H+NC3H7 1.700E+013 0.000 20460.0 NC3H7O2+C3H8<=>NC3H7O2H+IC3H7 2.000E+012 0.000 17000.0 IC3H7O2+C3H8<=>IC3H7O2H+NC3H7 1.700E+013 0.000 20460.0 IC3H7O2+C3H8<=>IC3H7O2H+IC3H7 2.000E+012 0.000 17000.0 C3H8+CH3CO3<=>IC3H7+CH3CO3H 2.000E+012 0.000 17000.0 C3H8+CH3CO3<=>NC3H7+CH3CO3H 1.700E+013 0.000 20460.0 C3H8+O2CHO<=>NC3H7+HO2CHO 5.520E+004 2.550 16480.0 C3H8+O2CHO<=>IC3H7+HO2CHO 1.475E+004 2.600 13910.0 H+C3H6<=>IC3H7 4.240E+011 0.510 1230.0 IC3H7+H<=>C2H5+CH3 2.000E+013 0.000 0.0 IC3H7+O2<=>C3H6+HO2 4.500E-019 0.000 5020.0 IC3H7+OH<=>C3H6+H2O 2.410E+013 0.000 0.0 IC3H7+O<=>CH3COCH3+H 4.818E+013 0.000 0.0 IC3H7+O<=>CH3CHO+CH3 4.818E+013 0.000 0.0 CH3+C2H4<=>NC3H7 1.760E+004 2.480 6130.0 H+C3H6<=>NC3H7 2.500E+011 0.510 2620.0 NC3H7+O2<=>C3H6+HO2 3.000E-019 0.000 3000.0 C2H5CHO+NC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 C2H5CHO+IC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 C2H5CHO+C3H5-A<=>C2H5CO+C3H6 1.700E+012 0.000 8440.0 C2H3+CH3(+M)<=>C3H6(+M) 2.500E+013 0.000 0.0 LOW/ 4.270E+058 -11.940 9769.8/ TROE/ 1.750E-001 1.341E+003 6.000E+004 1.014E+004/ C3H5-A+H(+M)<=>C3H6(+M) 2.000E+014 0.000 0.0 LOW/ 1.330E+060 -12.000 5967.8/ TROE/ 2.000E-002 1.097E+003 1.097E+003 6.860E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C3H6<=>C3H5-S+H 7.710E+069 -16.090 140000.0 C3H6<=>C3H5-T+H 5.620E+071 -16.580 139300.0 C3H6+O<=>C2H5+HCO 1.580E+007 1.760 -1216.0 C3H6+O=>CH2CO+CH3+H 2.500E+007 1.760 76.0 C3H6+O=>CH3CHCO+H+H 2.500E+007 1.760 76.0 C3H6+O<=>C3H5-A+OH 5.240E+011 0.700 5884.0 C3H6+O<=>C3H5-S+OH 1.200E+011 0.700 8959.0 C3H6+O<=>C3H5-T+OH 6.030E+010 0.700 7632.0 C3H6+OH<=>C3H5-A+H2O 1.970E+006 2.200 540.0 C3H6+OH<=>C3H5-S+H2O 2.110E+006 2.000 2778.0 C3H6+OH<=>C3H5-T+H2O 1.110E+006 2.000 1451.0 C3H6+HO2<=>C3H5-A+H2O2 2.700E+004 2.500 12340.0 C3H6+HO2<=>C3H5-S+H2O2 1.800E+004 2.500 27620.0 C3H6+HO2<=>C3H5-T+H2O2 9.000E+003 2.500 23590.0 C3H6+H<=>C3H5-A+H2 1.730E+005 2.500 2492.0 C3H6+H<=>C3H5-S+H2 8.040E+005 2.500 12280.0 C3H6+H<=>C3H5-T+H2 4.050E+005 2.500 9794.0 C3H6+H<=>C2H4+CH3 8.800E+016 -1.050 6461.0 PLOG/ 0.1000 8.800E+016 -1.050 6461.0/ PLOG/ 1.0000 8.000E+021 -2.390 11180.0/ PLOG/ 10.0000 3.300E+024 -3.040 15610.0/ C3H6+O2<=>C3H5-A+HO2 4.000E+012 0.000 39900.0 C3H6+O2<=>C3H5-S+HO2 2.000E+012 0.000 62900.0 C3H6+O2<=>C3H5-T+HO2 1.400E+012 0.000 60700.0 C3H6+CH3<=>C3H5-A+CH4 2.210E+000 3.500 5675.0 C3H6+CH3<=>C3H5-S+CH4 1.348E+000 3.500 12850.0 C3H6+CH3<=>C3H5-T+CH4 8.400E-001 3.500 11660.0 C3H6+C2H5<=>C3H5-A+C2H6 1.000E+011 0.000 9800.0 C3H6+CH3CO3<=>C3H5-A+CH3CO3H 3.240E+011 0.000 14900.0 C3H6+CH3O2<=>C3H5-A+CH3O2H 3.240E+011 0.000 14900.0 C3H6+HO2<=>C3H6O1-2+OH 1.290E+012 0.000 14900.0 C3H6+C2H5O2<=>C3H5-A+C2H5O2H 3.240E+011 0.000 14900.0 C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H 3.240E+011 0.000 14900.0 C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H 3.240E+011 0.000 14900.0 C3H6+OH<=>C3H6OH 9.930E+011 0.000 -960.0 C3H6OH+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 HOC3H6O2=>CH3CHO+CH2O+OH 1.250E+010 0.000 18900.0 C2H2+CH3<=>C3H5-A 8.200E+053 -13.320 33200.0 PLOG/ 0.1000 8.200E+053 -13.320 33200.0/ PLOG/ 1.0000 2.680E+053 -12.820 35730.0/ PLOG/ 2.0000 3.640E+052 -12.460 36127.0/ PLOG/ 5.0000 1.040E+051 -11.890 36476.0/ PLOG/ 10.0000 4.400E+049 -11.400 36700.0/ PLOG/ 100.0000 3.800E+044 -9.630 37600.0/ C3H4-A+H<=>C3H5-A 9.600E+061 -14.670 26000.0 PLOG/ 0.1000 9.600E+061 -14.670 26000.0/ PLOG/ 1.0000 1.520E+059 -13.540 26949.0/ PLOG/ 2.0000 3.780E+057 -12.980 26785.0/ PLOG/ 5.0000 7.340E+054 -12.090 26187.0/ PLOG/ 10.0000 2.400E+052 -11.300 25400.0/ PLOG/ 100.0000 6.900E+041 -8.060 21300.0/ C3H5-A+HO2<=>C3H5O+OH 7.000E+012 0.000 -1000.0 C3H5-A+CH3O2<=>C3H5O+CH3O 7.000E+012 0.000 -1000.0 C3H5-A+H<=>C3H4-A+H2 1.232E+003 3.035 2582.0 C3H5-A+O<=>C2H3CHO+H 6.000E+013 0.000 0.0 C3H5-A+OH=>C2H3CHO+H+H 5.300E+037 -6.710 29306.0 PLOG/ 0.1000 5.300E+037 -6.710 29306.0/ PLOG/ 1.0000 4.200E+032 -5.160 30126.0/ PLOG/ 10.0000 1.600E+020 -1.560 26330.0/ C3H5-A+OH<=>C3H4-A+H2O 6.000E+012 0.000 0.0 C3H5-A+CH3<=>C3H4-A+CH4 3.000E+012 -0.320 -131.0 C3H5-A+C2H5<=>C2H6+C3H4-A 4.000E+011 0.000 0.0 C3H5-A+C2H5<=>C2H4+C3H6 4.000E+011 0.000 0.0 C3H5-A+C2H3<=>C2H4+C3H4-A 1.000E+012 0.000 0.0 C3H5-A+C3H5-A<=>C3H4-A+C3H6 8.430E+010 0.000 -262.0 C3H5-A+O2<=>C3H4-A+HO2 4.990E+015 -1.400 22428.0 PLOG/ 1.0000 4.990E+015 -1.400 22428.0/ PLOG/ 10.0000 2.180E+021 -2.850 30755.0/ C3H5-A+O2<=>CH3CO+CH2O 1.190E+015 -1.010 20128.0 PLOG/ 1.0000 1.190E+015 -1.010 20128.0/ PLOG/ 10.0000 7.140E+015 -1.210 21046.0/ C3H5-A+O2<=>C2H3CHO+OH 1.820E+013 -0.410 22859.0 PLOG/ 1.0000 1.820E+013 -0.410 22859.0/ PLOG/ 10.0000 2.470E+013 -0.450 23017.0/ C3H5-A+HCO<=>C3H6+CO 6.000E+013 0.000 0.0 C2H3+CH3<=>C3H5-A+H 1.500E+024 -2.830 18618.0 C3H5-A<=>C3H5-T 3.900E+059 -15.420 75400.0 PLOG/ 0.1000 3.900E+059 -15.420 75400.0/ PLOG/ 1.0000 7.060E+056 -14.080 75868.0/ PLOG/ 2.0000 4.800E+055 -13.590 75949.0/ PLOG/ 5.0000 4.860E+053 -12.810 75883.0/ PLOG/ 10.0000 6.400E+051 -12.120 75700.0/ PLOG/ 100.0000 2.800E+043 -9.270 74000.0/ C3H5-A<=>C3H5-S 1.300E+055 -14.530 73800.0 PLOG/ 0.1000 1.300E+055 -14.530 73800.0/ PLOG/ 1.0000 5.000E+051 -13.020 73300.0/ PLOG/ 10.0000 9.700E+048 -11.730 73700.0/ PLOG/ 100.0000 4.860E+044 -9.840 73400.0/ C2H2+CH3<=>C3H5-S 1.400E+032 -7.140 10000.0 PLOG/ 0.1000 1.400E+032 -7.140 10000.0/ PLOG/ 1.0000 3.200E+035 -7.760 13300.0/ PLOG/ 10.0000 2.400E+038 -8.210 17100.0/ PLOG/ 100.0000 1.400E+039 -8.060 20200.0/ C3H5-S+O2<=>CH3CHO+HCO 1.000E+011 0.000 0.0 C3H5-S+H<=>C3H4-A+H2 3.333E+012 0.000 0.0 C3H5-S+CH3<=>C3H4-A+CH4 1.000E+011 0.000 0.0 C2H2+CH3<=>C3H5-T 6.800E+020 -4.160 18000.0 PLOG/ 0.1000 6.800E+020 -4.160 18000.0/ PLOG/ 1.0000 4.990E+022 -4.390 18850.0/ PLOG/ 2.0000 6.000E+023 -4.600 19571.0/ PLOG/ 5.0000 7.310E+025 -5.060 21150.0/ PLOG/ 10.0000 9.300E+027 -5.550 22900.0/ PLOG/ 100.0000 3.800E+036 -7.580 31300.0/ C3H4-A+H<=>C3H5-T 9.200E+038 -8.650 7000.0 PLOG/ 0.1000 9.200E+038 -8.650 7000.0/ PLOG/ 1.0000 9.460E+042 -9.430 11190.0/ PLOG/ 2.0000 8.470E+043 -9.590 12462.0/ PLOG/ 5.0000 6.980E+044 -9.700 14032.0/ PLOG/ 10.0000 1.500E+045 -9.690 15100.0/ PLOG/ 100.0000 1.800E+043 -8.780 16800.0/ C3H4-P+H<=>C3H5-T 4.600E+044 -10.210 10200.0 PLOG/ 0.1000 4.600E+044 -10.210 10200.0/ PLOG/ 1.0000 1.660E+047 -10.580 13690.0/ PLOG/ 2.0000 5.040E+047 -10.610 14707.0/ PLOG/ 5.0000 9.620E+047 -10.550 15910.0/ PLOG/ 10.0000 7.000E+047 -10.400 16600.0/ PLOG/ 100.0000 3.200E+044 -9.110 17400.0/ C3H5-S+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 C3H5-S+O<=>C2H4+HCO 6.000E+013 0.000 0.0 C3H5-S+OH=>C2H4+HCO+H 5.000E+012 0.000 0.0 C3H5-S+HO2=>C2H4+HCO+OH 2.000E+013 0.000 0.0 C3H5-S+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 C3H5-S+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 C3H5-T<=>C3H5-S 1.600E+044 -12.160 52200.0 PLOG/ 0.1000 1.600E+044 -12.160 52200.0/ PLOG/ 1.0000 1.500E+048 -12.710 53900.0/ PLOG/ 10.0000 5.100E+052 -13.370 57200.0/ PLOG/ 100.0000 5.800E+051 -12.430 59200.0/ C3H4-A+H<=>C3H5-S 1.100E+030 -6.520 15200.0 PLOG/ 0.1000 1.100E+030 -6.520 15200.0/ PLOG/ 1.0000 5.400E+029 -6.090 16300.0/ PLOG/ 10.0000 2.600E+031 -6.230 18700.0/ PLOG/ 100.0000 3.200E+031 -5.880 21500.0/ C3H4-A+C3H4-A<=>C3H5-A+C3H3 5.000E+014 0.000 64746.7 C3H5-T+O2<=>C3H4-A+HO2 1.890E+030 -5.590 15540.0 C3H5-T+O2<=>CH3COCH2+O 3.810E+017 -1.360 5580.0 C3H5-T+O2<=>CH3CO+CH2O 1.000E+011 0.000 0.0 C3H5-T+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 C3H5-T+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 C3H5-T+O<=>CH3+CH2CO 6.000E+013 0.000 0.0 C3H5-T+OH=>CH3+CH2CO+H 5.000E+012 0.000 0.0 C3H5-T+HO2=>CH3+CH2CO+OH 2.000E+013 0.000 0.0 C3H5-T+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 C3H4-P<=>C3H4-A 6.400E+061 -14.590 88200.0 PLOG/ 0.1000 6.400E+061 -14.590 88200.0/ PLOG/ 0.4000 5.810E+062 -14.630 91211.0/ PLOG/ 1.0000 5.150E+060 -13.930 91117.0/ PLOG/ 2.0000 7.640E+059 -13.590 91817.0/ PLOG/ 5.0000 3.120E+058 -13.070 92680.0/ PLOG/ 10.0000 1.900E+057 -12.620 93300.0/ PLOG/ 100.0000 1.400E+052 -10.860 95400.0/ C3H3+HO2<=>C3H4-A+O2 3.000E+011 0.000 0.0 C3H4-A+HO2=>CH2CO+CH2+OH 4.000E+012 0.000 19000.0 C3H4-A+OH<=>CH2CO+CH3 3.120E+012 0.000 -397.0 C3H4-A+OH<=>C3H3+H2O 5.300E+006 2.000 2000.0 C3H4-A+O<=>C2H4+CO 2.000E+007 1.800 1000.0 C3H4-A+O<=>C2H2+CH2O 3.000E-003 4.610 -4243.0 C3H4-A+H<=>C3H3+H2 1.300E+006 2.000 5500.0 C3H4-A+CH3<=>C3H3+CH4 1.300E+012 0.000 7700.0 C3H4-A+C3H5-A<=>C3H3+C3H6 2.000E+011 0.000 7700.0 C3H4-A+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 C3H4-P<=>CC3H4 3.400E+046 -10.970 68900.0 PLOG/ 0.1000 3.400E+046 -10.970 68900.0/ PLOG/ 0.4000 2.840E+045 -10.450 69284.0/ PLOG/ 1.0000 1.200E+044 -9.920 69250.0/ PLOG/ 2.0000 5.470E+042 -9.430 69089.0/ PLOG/ 5.0000 3.920E+040 -8.690 68706.0/ PLOG/ 10.0000 5.300E+038 -8.060 68300.0/ PLOG/ 100.0000 2.800E+031 -5.690 66400.0/ C3H4-P+H<=>C3H4-A+H 2.300E+015 -0.260 7600.0 PLOG/ 0.1000 2.300E+015 -0.260 7600.0/ PLOG/ 1.0000 6.270E+017 -0.910 10079.0/ PLOG/ 2.0000 1.500E+018 -1.000 10756.0/ PLOG/ 5.0000 1.930E+018 -1.010 11523.0/ PLOG/ 10.0000 3.100E+022 -2.180 14800.0/ PLOG/ 100.0000 6.400E+027 -3.580 21200.0/ C3H4-P+H<=>C3H5-S 1.000E+025 -5.000 1800.0 PLOG/ 0.1000 1.000E+025 -5.000 1800.0/ PLOG/ 1.0000 5.500E+028 -5.740 4300.0/ PLOG/ 10.0000 1.000E+034 -6.880 8900.0/ PLOG/ 100.0000 9.700E+037 -7.630 13800.0/ C3H4-P+H<=>C3H5-A 1.100E+060 -14.560 28100.0 PLOG/ 0.1000 1.100E+060 -14.560 28100.0/ PLOG/ 1.0000 4.910E+060 -14.370 31644.0/ PLOG/ 2.0000 3.040E+060 -14.190 32642.0/ PLOG/ 5.0000 9.020E+059 -13.890 33953.0/ PLOG/ 10.0000 2.200E+059 -13.610 34900.0/ PLOG/ 100.0000 1.600E+055 -12.070 37500.0/ C3H4-P+H<=>C3H3+H2 1.300E+006 2.000 5500.0 C3H4-P+C3H3<=>C3H4-A+C3H3 6.140E+006 1.740 10450.0 C3H4-P+O<=>HCCO+CH3 7.300E+012 0.000 2250.0 C3H4-P+O<=>C2H4+CO 1.000E+013 0.000 2250.0 C3H4-P+OH<=>C3H3+H2O 1.000E+006 2.000 100.0 C3H4-P+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 C3H4-P+CH3<=>C3H3+CH4 1.800E+012 0.000 7700.0 C2H2+CH3<=>C3H4-P+H 4.500E+006 1.860 11600.0 PLOG/ 0.1000 4.500E+006 1.860 11600.0/ PLOG/ 1.0000 2.560E+009 1.100 13644.0/ PLOG/ 2.0000 2.070E+010 0.850 14415.0/ PLOG/ 5.0000 2.510E+011 0.560 15453.0/ PLOG/ 10.0000 1.100E+012 0.390 16200.0/ PLOG/ 100.0000 2.100E+012 0.370 18100.0/ CC3H4<=>C3H4-A 2.300E+039 -8.810 47800.0 PLOG/ 0.1000 2.300E+039 -8.810 47800.0/ PLOG/ 0.4000 7.590E+040 -9.070 48831.0/ PLOG/ 1.0000 4.890E+041 -9.170 49594.0/ PLOG/ 2.0000 8.810E+041 -9.150 50073.0/ PLOG/ 5.0000 4.330E+041 -8.930 50475.0/ PLOG/ 10.0000 7.200E+040 -8.600 50600.0/ PLOG/ 100.0000 1.600E+035 -6.640 49500.0/ C3H3+H<=>C3H4-P 1.500E+013 0.000 0.0 C3H3+H<=>C3H4-A 2.500E+012 0.000 0.0 C2H+CH3<=>C3H4-P 8.000E+013 0.000 0.0 C3H3+HO2<=>C3H4-P+O2 2.500E+012 0.000 0.0 C3H4-P+HO2=>C2H4+CO+OH 3.000E+012 0.000 19000.0 C3H4-P+OH<=>CH2CO+CH3 5.000E-004 4.500 -1000.0 C3H4-P+O<=>C2H3+HCO 3.200E+012 0.000 2010.0 C3H4-P+O<=>C3H3+OH 7.650E+008 1.500 8600.0 C3H4-P+C2H3<=>C3H3+C2H4 1.000E+012 0.000 7700.0 C3H4-P+C3H5-A<=>C3H3+C3H6 1.000E+012 0.000 7700.0 C3H3+O<=>CH2O+C2H 2.000E+013 0.000 0.0 C3H3+O2<=>CH2CO+HCO 3.000E+010 0.000 2868.0 C3H3+HO2=>OH+CO+C2H3 8.000E+011 0.000 0.0 C3H3+HCO<=>C3H4-A+CO 2.500E+013 0.000 0.0 C3H3+HCO<=>C3H4-P+CO 2.500E+013 0.000 0.0 C2H5+C2H<=>C3H3+CH3 1.810E+013 0.000 0.0 C3H4-A+HO2=>C2H4+CO+OH 1.000E+012 0.000 14000.0 C3H4-A+HO2<=>C3H3+H2O2 3.000E+013 0.000 14000.0 C2H2+CH3<=>C3H4-A+H 2.400E+009 0.910 20700.0 PLOG/ 0.1000 2.400E+009 0.910 20700.0/ PLOG/ 1.0000 5.140E+009 0.860 22153.0/ PLOG/ 2.0000 1.330E+010 0.750 22811.0/ PLOG/ 5.0000 9.200E+010 0.540 23950.0/ PLOG/ 10.0000 5.100E+011 0.350 25000.0/ PLOG/ 100.0000 7.300E+012 0.110 28500.0/ CH3CHCO+OH<=>C2H5+CO2 1.730E+012 0.000 -1010.0 CH3CHCO+OH<=>SC2H4OH+CO 2.000E+012 0.000 -1010.0 CH3CHCO+H<=>C2H5+CO 4.400E+012 0.000 1459.0 CH3CHCO+O<=>CH3CHO+CO 3.200E+012 0.000 -437.0 NC3H7+HO2<=>NC3H7O+OH 7.000E+012 0.000 -1000.0 IC3H7+HO2<=>IC3H7O+OH 7.000E+012 0.000 -1000.0 CH3O2+NC3H7<=>CH3O+NC3H7O 7.000E+012 0.000 -1000.0 CH3O2+IC3H7<=>CH3O+IC3H7O 7.000E+012 0.000 -1000.0 NC3H7+O2<=>NC3H7O2 4.520E+012 0.000 0.0 IC3H7+O2<=>IC3H7O2 7.540E+012 0.000 0.0 NC3H7O2+CH2O<=>NC3H7O2H+HCO 5.600E+012 0.000 13600.0 NC3H7O2+CH3CHO<=>NC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 IC3H7O2+CH2O<=>IC3H7O2H+HCO 5.600E+012 0.000 13600.0 IC3H7O2+CH3CHO<=>IC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 NC3H7O2+HO2<=>NC3H7O2H+O2 1.750E+010 0.000 -3275.0 IC3H7O2+HO2<=>IC3H7O2H+O2 1.750E+010 0.000 -3275.0 C2H4+NC3H7O2<=>C2H3+NC3H7O2H 1.130E+013 0.000 30430.0 C2H4+IC3H7O2<=>C2H3+IC3H7O2H 1.130E+013 0.000 30430.0 CH3OH+NC3H7O2<=>CH2OH+NC3H7O2H 6.300E+012 0.000 19360.0 CH3OH+IC3H7O2<=>CH2OH+IC3H7O2H 6.300E+012 0.000 19360.0 C2H3CHO+NC3H7O2<=>C2H3CO+NC3H7O2H 2.800E+012 0.000 13600.0 C2H3CHO+IC3H7O2<=>C2H3CO+IC3H7O2H 2.800E+012 0.000 13600.0 CH4+NC3H7O2<=>CH3+NC3H7O2H 1.120E+013 0.000 24640.0 CH4+IC3H7O2<=>CH3+IC3H7O2H 1.120E+013 0.000 24640.0 NC3H7O2+CH3O2=>NC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 H2+NC3H7O2<=>H+NC3H7O2H 3.010E+013 0.000 26030.0 H2+IC3H7O2<=>H+IC3H7O2H 3.010E+013 0.000 26030.0 IC3H7O2+C2H6<=>IC3H7O2H+C2H5 1.700E+013 0.000 20460.0 NC3H7O2+C2H6<=>NC3H7O2H+C2H5 1.700E+013 0.000 20460.0 IC3H7O2+C2H5CHO<=>IC3H7O2H+C2H5CO 2.000E+011 0.000 9500.0 NC3H7O2+C2H5CHO<=>NC3H7O2H+C2H5CO 2.000E+011 0.000 9500.0 IC3H7O2+CH3CO3=>IC3H7O+CH3CO2+O2 1.400E+016 -1.610 1860.0 NC3H7O2+CH3CO3=>NC3H7O+CH3CO2+O2 1.400E+016 -1.610 1860.0 IC3H7O2+C2H5O2=>IC3H7O+C2H5O+O2 1.400E+016 -1.610 1860.0 NC3H7O2+C2H5O2=>NC3H7O+C2H5O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O 1.400E+016 -1.610 1860.0 NC3H7O2+NC3H7O2=>O2+NC3H7O+NC3H7O 1.400E+016 -1.610 1860.0 IC3H7O2+NC3H7O2=>IC3H7O+NC3H7O+O2 1.400E+016 -1.610 1860.0 IC3H7O2+CH3<=>IC3H7O+CH3O 7.000E+012 0.000 -1000.0 IC3H7O2+C2H5<=>IC3H7O+C2H5O 7.000E+012 0.000 -1000.0 IC3H7O2+IC3H7<=>IC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 IC3H7O2+NC3H7<=>IC3H7O+NC3H7O 7.000E+012 0.000 -1000.0 IC3H7O2+C3H5-A<=>IC3H7O+C3H5O 7.000E+012 0.000 -1000.0 NC3H7O2+CH3<=>NC3H7O+CH3O 7.000E+012 0.000 -1000.0 NC3H7O2+C2H5<=>NC3H7O+C2H5O 7.000E+012 0.000 -1000.0 NC3H7O2+IC3H7<=>NC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 NC3H7O2+NC3H7<=>NC3H7O+NC3H7O 7.000E+012 0.000 -1000.0 NC3H7O2+C3H5-A<=>NC3H7O+C3H5O 7.000E+012 0.000 -1000.0 NC3H7O2H<=>NC3H7O+OH 1.500E+016 0.000 42500.0 IC3H7O+OH<=>IC3H7O2H 1.000E+015 -0.800 0.0 C2H5+CH2O<=>NC3H7O 1.000E+011 0.000 3496.0 C2H5CHO+H<=>NC3H7O 4.000E+012 0.000 6260.0 CH3+CH3CHO<=>IC3H7O 1.000E+011 0.000 9256.0 CH3COCH3+H<=>IC3H7O 2.000E+012 0.000 7270.0 IC3H7O+O2<=>CH3COCH3+HO2 9.090E+009 0.000 390.0 NC3H7O2<=>C3H6OOH1-2 6.000E+011 0.000 26850.0 NC3H7O2<=>C3H6OOH1-3 1.125E+011 0.000 24400.0 IC3H7O2<=>C3H6OOH2-1 1.800E+012 0.000 29400.0 IC3H7O2<=>C3H6OOH2-2 1.230E+035 -6.960 48880.0 C3H6OOH1-2<=>C3H6O1-2+OH 6.000E+011 0.000 22000.0 C3H6OOH1-3<=>C3H6O1-3+OH 7.500E+010 0.000 15250.0 C3H6OOH2-1<=>C3H6O1-2+OH 6.000E+011 0.000 22000.0 C3H6+HO2<=>C3H6OOH1-2 1.000E+011 0.000 11000.0 C3H6+HO2<=>C3H6OOH2-1 1.000E+011 0.000 11750.0 C3H6OOH1-3=>OH+CH2O+C2H4 3.035E+015 -0.790 27400.0 C3H6OOH2-1<=>C2H3OOH+CH3 6.540E+027 -5.140 38320.0 C3H6OOH1-2=>C2H4+CH2O+OH 1.310E+033 -7.010 48120.0 C3H6OOH2-2<=>CH3COCH3+OH 9.000E+014 0.000 1500.0 C3H6OOH1-2+O2<=>C3H6OOH1-2O2 5.000E+012 0.000 0.0 C3H6OOH1-3+O2<=>C3H6OOH1-3O2 4.520E+012 0.000 0.0 C3H6OOH2-1+O2<=>C3H6OOH2-1O2 4.520E+012 0.000 0.0 C3H6OOH1-2O2<=>C3KET12+OH 6.000E+011 0.000 26400.0 C3H6OOH1-3O2<=>C3KET13+OH 7.500E+010 0.000 21400.0 C3H6OOH2-1O2<=>C3KET21+OH 3.000E+011 0.000 23850.0 C3H6OOH2-1O2<=>C3H51-2,3OOH 1.125E+011 0.000 24400.0 C3H6OOH1-2O2<=>C3H51-2,3OOH 9.000E+011 0.000 29400.0 C3H51-2,3OOH<=>AC3H5OOH+HO2 2.560E+013 -0.490 17770.0 C3H6OOH1-3O2<=>C3H52-1,3OOH 6.000E+011 0.000 26850.0 C3H52-1,3OOH<=>AC3H5OOH+HO2 1.150E+014 -0.630 17250.0 C3KET12=>CH3CHO+HCO+OH 9.450E+015 0.000 43000.0 C3KET13=>CH2O+CH2CHO+OH 1.000E+016 0.000 43000.0 C3KET21=>CH2O+CH3CO+OH 1.000E+016 0.000 43000.0 C3H5O+OH<=>AC3H5OOH 2.000E+013 0.000 0.0 C3H5O<=>C2H3CHO+H 1.000E+014 0.000 29100.0 C2H3+CH2O<=>C3H5O 1.500E+011 0.000 10600.0 C3H5O+O2<=>C2H3CHO+HO2 1.000E+012 0.000 6000.0 C2H3OOH<=>CH2CHO+OH 8.400E+014 0.000 43000.0 C3H6O1-2<=>C2H4+CH2O 6.000E+014 0.000 60000.0 C3H6O1-2+OH=>CH2O+C2H3+H2O 5.000E+012 0.000 0.0 C3H6O1-2+H=>CH2O+C2H3+H2 2.630E+007 2.000 5000.0 C3H6O1-2+O=>CH2O+C2H3+OH 8.430E+013 0.000 5200.0 C3H6O1-2+HO2=>CH2O+C2H3+H2O2 1.000E+013 0.000 15000.0 C3H6O1-2+CH3O2=>CH2O+C2H3+CH3O2H 1.000E+013 0.000 19000.0 C3H6O1-2+CH3=>CH2O+C2H3+CH4 2.000E+011 0.000 10000.0 C3H6O1-3<=>C2H4+CH2O 6.000E+014 0.000 60000.0 C3H6O1-3+OH=>CH2O+C2H3+H2O 5.000E+012 0.000 0.0 C3H6O1-3+O=>CH2O+C2H3+OH 8.430E+013 0.000 5200.0 C3H6O1-3+H=>CH2O+C2H3+H2 2.630E+007 2.000 5000.0 C3H6O1-3+CH3O2=>CH2O+C2H3+CH3O2H 1.000E+013 0.000 19000.0 C3H6O1-3+HO2=>CH2O+C2H3+H2O2 1.000E+013 0.000 15000.0 C3H6O1-3+CH3=>CH2O+C2H3+CH4 2.000E+011 0.000 10000.0 IC3H7O2<=>C3H6+HO2 1.196E+043 -9.430 41530.0 NC3H7O2<=>C3H6+HO2 4.308E+036 -7.500 39510.0 C4H10(+M)<=>C2H5+C2H5(+M) 1.355E+037 -6.036 92929.0 LOW/ 4.720E+018 0.000 49578.0/ TROE/ 7.998E-002 1.000E-020 3.243E+004 4.858E+003/ C4H10(+M)<=>NC3H7+CH3(+M) 6.600E+052 -10.626 100330.0 LOW/ 5.340E+017 0.000 42959.0/ TROE/ 9.502E-002 1.000E-020 5.348E+003 4.326E+003/ PC4H9+H<=>C4H10 3.610E+013 0.000 0.0 SC4H9+H<=>C4H10 3.610E+013 0.000 0.0 C4H10+O2<=>PC4H9+HO2 6.000E+013 0.000 52340.0 C4H10+O2<=>SC4H9+HO2 4.000E+013 0.000 49800.0 C4H10+C3H5-A<=>PC4H9+C3H6 7.940E+011 0.000 20500.0 C4H10+C3H5-A<=>SC4H9+C3H6 3.160E+011 0.000 16400.0 C4H10+C2H5<=>PC4H9+C2H6 1.580E+011 0.000 12300.0 C4H10+C2H5<=>SC4H9+C2H6 1.000E+011 0.000 10400.0 C4H10+C2H3<=>PC4H9+C2H4 1.000E+012 0.000 18000.0 C4H10+C2H3<=>SC4H9+C2H4 8.000E+011 0.000 16800.0 C4H10+CH3<=>PC4H9+CH4 9.040E-001 3.650 7154.0 C4H10+CH3<=>SC4H9+CH4 3.020E+000 3.460 5481.0 C4H10+H<=>PC4H9+H2 3.490E+005 2.690 6450.0 C4H10+H<=>SC4H9+H2 2.600E+006 2.400 4471.0 C4H10+OH<=>PC4H9+H2O 1.054E+010 0.970 1586.0 C4H10+OH<=>SC4H9+H2O 9.340E+007 1.610 -35.0 C4H10+O<=>PC4H9+OH 1.130E+014 0.000 7850.0 C4H10+O<=>SC4H9+OH 5.620E+013 0.000 5200.0 C4H10+HO2<=>PC4H9+H2O2 4.080E+001 3.590 17160.0 C4H10+HO2<=>SC4H9+H2O2 1.264E+002 3.370 13720.0 C4H10+CH3O<=>PC4H9+CH3OH 3.000E+011 0.000 7000.0 C4H10+CH3O<=>SC4H9+CH3OH 6.000E+011 0.000 7000.0 C4H10+C2H5O<=>PC4H9+C2H5OH 3.000E+011 0.000 7000.0 C4H10+C2H5O<=>SC4H9+C2H5OH 6.000E+011 0.000 7000.0 C4H10+PC4H9<=>SC4H9+C4H10 1.000E+011 0.000 10400.0 C4H10+CH3CO3<=>PC4H9+CH3CO3H 1.700E+013 0.000 20460.0 C4H10+CH3CO3<=>SC4H9+CH3CO3H 1.120E+013 0.000 17700.0 C4H10+O2CHO<=>PC4H9+HO2CHO 1.680E+013 0.000 20440.0 C4H10+O2CHO<=>SC4H9+HO2CHO 1.120E+013 0.000 17690.0 CH3O2+C4H10<=>CH3O2H+PC4H9 1.386E+000 3.970 18280.0 CH3O2+C4H10<=>CH3O2H+SC4H9 2.037E+001 3.580 14810.0 C2H5O2+C4H10<=>C2H5O2H+PC4H9 4.080E+001 3.590 17160.0 C2H5O2+C4H10<=>C2H5O2H+SC4H9 1.264E+002 3.370 13720.0 NC3H7O2+C4H10<=>NC3H7O2H+PC4H9 1.700E+013 0.000 20460.0 NC3H7O2+C4H10<=>NC3H7O2H+SC4H9 1.120E+013 0.000 17700.0 IC3H7O2+C4H10<=>IC3H7O2H+PC4H9 1.700E+013 0.000 20460.0 IC3H7O2+C4H10<=>IC3H7O2H+SC4H9 1.120E+013 0.000 17700.0 PC4H9O2+C3H8<=>PC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 PC4H9O2+C3H8<=>PC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 PC4H9O2+C4H10<=>PC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 PC4H9O2+C4H10<=>PC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 SC4H9O2+C3H8<=>SC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 SC4H9O2+C3H8<=>SC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 SC4H9O2+C4H10<=>SC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 SC4H9O2+C4H10<=>SC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 PC4H9<=>SC4H9 3.560E+010 0.880 37300.0 DUP PC4H9<=>SC4H9 3.800E+010 0.670 36600.0 DUP C2H5+C2H4<=>PC4H9 1.320E+004 2.480 6130.0 C3H6+CH3<=>SC4H9 1.760E+004 2.480 6130.0 C4H8-1+H<=>PC4H9 2.500E+011 0.510 2620.0 C4H8-2+H<=>SC4H9 2.500E+011 0.510 2620.0 C4H8-1+H<=>SC4H9 4.240E+011 0.510 1230.0 PC4H9+O2<=>C4H8-1+HO2 8.370E-001 3.590 11960.0 SC4H9+O2<=>C4H8-1+HO2 5.350E-001 3.710 9322.0 SC4H9+O2<=>C4H8-2+HO2 1.070E+000 3.710 9322.0 C2H3+C2H5<=>C4H8-1 9.000E+012 0.000 0.0 C3H5-A+CH3(+M)<=>C4H8-1(+M) 1.000E+014 -0.320 -262.3 LOW/ 3.910E+060 -12.810 6250.0/ TROE/ 1.040E-001 1.606E+003 6.000E+004 6.118E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ H+C4H71-3<=>C4H8-1 5.000E+013 0.000 0.0 C4H8-1+O2<=>C4H71-3+HO2 2.000E+013 0.000 37190.0 C4H8-1+O<=>C4H71-3+OH 1.750E+011 0.700 5884.0 C4H8-2+O<=>C4H71-3+OH 2.190E+011 0.810 7550.0 C4H8-1+H<=>C4H71-3+H2 1.730E+005 2.500 2492.0 C4H8-1+H<=>C4H71-4+H2 6.651E+005 2.540 6756.0 C4H8-1+OH<=>C4H71-1+H2O 9.000E+005 2.000 2500.0 C4H8-1+OH<=>C4H71-2+H2O 2.220E+006 2.000 1451.0 C4H8-1+OH<=>C4H71-3+H2O 3.120E+006 2.000 -298.0 C4H8-1+OH<=>C4H71-4+H2O 5.270E+009 0.970 1586.0 C4H8-1+CH3<=>C4H71-3+CH4 2.210E+000 3.500 5675.0 C4H8-1+CH3<=>C4H71-4+CH4 4.520E-001 3.650 7154.0 C4H8-1+HO2<=>C4H71-3+H2O2 2.700E+004 0.700 5884.0 C4H8-1+HO2<=>C4H71-4+H2O2 2.380E+003 2.550 16490.0 C4H8-1+CH3O2<=>C4H71-3+CH3O2H 2.700E+004 0.700 5884.0 C4H8-1+CH3O2<=>C4H71-4+CH3O2H 2.380E+003 2.550 16490.0 C4H8-1+CH3O<=>C4H71-3+CH3OH 4.000E+001 2.900 8609.0 C4H8-1+CH3O<=>C4H71-4+CH3OH 2.170E+011 0.000 6458.0 C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H 1.000E+011 0.000 8000.0 C4H8-1+C3H5-A<=>C4H71-3+C3H6 7.900E+010 0.000 12400.0 C4H71-3+C4H71-3<=>C4H8-1+C4H6 1.600E+012 0.000 0.0 C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H 1.400E+012 0.000 14900.0 C4H8-1+NC3H7O2<=>C4H71-3+NC3H7O2H 1.400E+012 0.000 14900.0 C4H8-1+IC3H7O2<=>C4H71-3+IC3H7O2H 1.400E+012 0.000 14900.0 C4H8-1+PC4H9O2<=>C4H71-3+PC4H9O2H 1.400E+012 0.000 14900.0 C4H8-1+SC4H9O2<=>C4H71-3+SC4H9O2H 1.400E+012 0.000 14900.0 C4H8-1+CH3O2<=>C4H8O1-2+CH3O 1.000E+012 0.000 14340.0 H+C4H71-3<=>C4H8-2 5.000E+013 0.000 0.0 C4H8-2+O2<=>C4H71-3+HO2 4.000E+013 0.000 39390.0 C4H8-2+H<=>C4H71-3+H2 4.440E+004 2.810 4414.0 C4H8-2+OH<=>C4H71-3+H2O 5.100E+008 1.400 1250.0 C4H8-2+CH3<=>C4H71-3+CH4 7.140E+000 3.570 7642.0 C4H8-2+HO2<=>C4H71-3+H2O2 5.940E+004 2.570 16140.0 C4H8-2+CH3O2<=>C4H71-3+CH3O2H 5.940E+004 2.570 16140.0 C4H8-2+CH3O<=>C4H71-3+CH3OH 1.800E+001 2.950 11990.0 C4H8-2+C2H5O2<=>C4H71-3+C2H5O2H 3.200E+012 0.000 14900.0 C4H8-2+NC3H7O2<=>C4H71-3+NC3H7O2H 3.200E+012 0.000 14900.0 C4H8-2+IC3H7O2<=>C4H71-3+IC3H7O2H 3.200E+012 0.000 14900.0 C4H8-2+PC4H9O2<=>C4H71-3+PC4H9O2H 3.200E+012 0.000 14900.0 C4H8-2+SC4H9O2<=>C4H71-3+SC4H9O2H 3.200E+012 0.000 14900.0 C4H8-1+HO2<=>C4H8O1-2+OH 1.000E+012 0.000 14340.0 C4H8-2+HO2<=>C4H8O2-3+OH 5.620E+011 0.000 12310.0 C4H8-2+CH3O2<=>C4H8O2-3+CH3O 5.620E+011 0.000 12310.0 C4H8-1+OH<=>PC4H8OH 4.750E+012 0.000 -782.0 C4H8-2+OH<=>SC4H8OH 4.750E+012 0.000 -782.0 PC4H8OH+O2<=>C4H8OH-1O2 2.000E+012 0.000 0.0 SC4H8OH+O2<=>C4H8OH-2O2 2.000E+012 0.000 0.0 C4H8OH-1O2=>C2H5CHO+CH2O+OH 1.000E+016 0.000 25000.0 C4H8OH-2O2=>OH+CH3CHO+CH3CHO 1.000E+016 0.000 25000.0 C2H2+C2H5<=>C4H71-1 2.000E+011 0.000 7800.0 C3H4-A+CH3<=>C4H71-2 2.000E+011 0.000 7800.0 C2H4+C2H3<=>C4H71-4 2.000E+011 0.000 7800.0 C3H4-P+CH3<=>C4H72-2 1.000E+011 0.000 7800.0 C4H6+H<=>C4H71-3 4.000E+013 0.000 1300.0 C4H71-3+C2H5<=>C4H8-1+C2H4 2.590E+012 0.000 -131.0 C4H71-3+CH3O<=>C4H8-1+CH2O 2.410E+013 0.000 0.0 C4H71-3+O<=>C2H3CHO+CH3 6.030E+013 0.000 0.0 C4H71-3+HO2<=>C4H7O+OH 9.640E+012 0.000 0.0 C4H71-3+CH3O2<=>C4H7O+CH3O 9.640E+012 0.000 0.0 C3H5-A+C4H71-3<=>C3H6+C4H6 6.310E+012 0.000 0.0 C4H71-3+O2<=>C4H6+HO2 1.000E+009 0.000 0.0 H+C4H71-3<=>C4H6+H2 3.160E+013 0.000 0.0 C2H5+C4H71-3<=>C4H6+C2H6 3.980E+012 0.000 0.0 C2H3+C4H71-3<=>C2H4+C4H6 3.980E+012 0.000 0.0 C4H71-3+C2H5O2<=>C4H7O+C2H5O 3.800E+012 0.000 -1200.0 IC3H7O2+C4H71-3<=>IC3H7O+C4H7O 3.800E+012 0.000 -1200.0 NC3H7O2+C4H71-3<=>NC3H7O+C4H7O 3.800E+012 0.000 -1200.0 C4H7O<=>CH3CHO+C2H3 7.940E+014 0.000 19000.0 C4H7O<=>C2H3CHO+CH3 7.940E+014 0.000 19000.0 C4H6<=>C4H5-I+H 5.700E+036 -6.270 112353.0 C4H6<=> C4H5-N+H 5.300E+044 -8.620 123608.0 C4H6<=>C4H4+H2 2.500E+015 0.000 94700.0 C4H6+H<=> C4H5-N+H2 1.330E+006 2.530 12240.0 C4H6+H<=>C4H5-I+H2 6.650E+005 2.530 9240.0 C4H6+H<=>C2H4+C2H3 1.460E+030 -4.340 21647.0 PLOG/ 1.0000 1.460E+030 -4.340 21647.0/ PLOG/ 10.0000 5.450E+030 -4.510 21877.0/ C4H6+H<=>C3H4-P+CH3 2.000E+012 0.000 7000.0 C4H6+H<=>C3H4-A+CH3 2.000E+012 0.000 7000.0 C4H6+O<=> C4H5-N+OH 7.500E+006 1.900 3740.0 C4H6+O<=>C4H5-I+OH 7.500E+006 1.900 3740.0 C4H6+O<=>C2H2+C2H4O1-2 1.000E+008 1.450 -860.0 C4H6+O<=>CH3CHCHCO+H 5.000E+007 1.450 -860.0 C4H6+O<=>CH2CHCHCHO+H 4.500E+008 1.450 -860.0 C4H6+OH<=> C4H5-N+H2O 6.200E+006 2.000 3430.0 C4H6+OH<=>C4H5-I+H2O 3.100E+006 2.000 430.0 C4H6+HO2<=>C4H6O25+OH 1.200E+012 0.000 14000.0 C4H6+HO2<=>C2H3CHOCH2+OH 4.800E+012 0.000 14000.0 C4H6+CH3<=> C4H5-N+CH4 2.000E+014 0.000 22800.0 C4H6+CH3<=>C4H5-I+CH4 1.000E+014 0.000 19800.0 C4H6+C2H3<=> C4H5-N+C2H4 5.000E+013 0.000 22800.0 C4H6+C2H3<=>C4H5-I+C2H4 2.500E+013 0.000 19800.0 C4H6+C3H3<=> C4H5-N+C3H4-A 1.000E+013 0.000 22500.0 C4H6+C3H3<=>C4H5-I+C3H4-A 5.000E+012 0.000 19500.0 C4H6+C3H5-A<=> C4H5-N+C3H6 1.000E+013 0.000 22500.0 C4H6+C3H5-A<=>C4H5-I+C3H6 5.000E+012 0.000 19500.0 C4H71-4<=>C4H6+H 2.480E+053 -12.300 52000.0 PLOG/ 1.0000 2.480E+053 -12.300 52000.0/ PLOG/ 10.0000 1.850E+048 -10.500 51770.0/ C2H3+C2H2<=>C4H4+H 7.200E+013 -0.480 6100.0 PLOG/ 0.0132 7.200E+013 -0.480 6100.0/ PLOG/ 0.0263 5.000E+014 -0.710 6700.0/ PLOG/ 0.1200 4.600E+016 -1.250 8400.0/ PLOG/ 1.0000 2.000E+018 -1.680 10600.0/ PLOG/ 10.0000 4.900E+016 -1.130 11800.0/ C2H3+C2H2<=> C4H5-N 1.100E+031 -7.140 5600.0 PLOG/ 0.0132 1.100E+031 -7.140 5600.0/ PLOG/ 0.0263 1.100E+032 -7.330 6200.0/ PLOG/ 0.1200 2.400E+031 -6.950 5600.0/ PLOG/ 1.0000 9.300E+038 -8.760 12000.0/ PLOG/ 10.0000 8.100E+037 -8.090 13400.0/ C2H3+C2H2<=>C4H5-I 5.000E+034 -8.420 7900.0 PLOG/ 0.0132 5.000E+034 -8.420 7900.0/ PLOG/ 0.0263 2.100E+036 -8.780 9100.0/ PLOG/ 0.1200 1.000E+037 -8.770 9800.0/ PLOG/ 1.0000 1.600E+046 -10.980 18600.0/ PLOG/ 10.0000 5.100E+053 -12.640 28800.0/ C2H3+C2H3<=>C4H6 7.000E+057 -13.820 17629.0 PLOG/ 0.0263 7.000E+057 -13.820 17629.0/ PLOG/ 0.1200 1.500E+052 -11.970 16056.0/ PLOG/ 1.0000 1.500E+042 -8.840 12483.0/ C2H3+C2H3<=>C4H5-I+H 1.500E+030 -4.950 12958.0 PLOG/ 0.0263 1.500E+030 -4.950 12958.0/ PLOG/ 0.1200 7.200E+028 -4.490 14273.0/ PLOG/ 1.0000 1.200E+022 -2.440 13654.0/ C2H3+C2H3<=> C4H5-N+H 1.100E+024 -3.280 12395.0 PLOG/ 0.0263 1.100E+024 -3.280 12395.0/ PLOG/ 0.1200 4.600E+024 -3.380 14650.0/ PLOG/ 1.0000 2.400E+020 -2.040 15361.0/ C4H5-N<=>C4H5-I 2.400E+060 -16.080 47500.0 PLOG/ 0.0132 2.400E+060 -16.080 47500.0/ PLOG/ 0.0263 1.300E+062 -16.380 49600.0/ PLOG/ 0.1200 4.900E+066 -17.260 55400.0/ PLOG/ 1.0000 1.500E+067 -16.890 59100.0/ PLOG/ 10.0000 2.000E+060 -14.460 58600.0/ C4H5-N+H<=>C4H5-I+H 3.100E+026 -3.350 17423.0 C4H5-N+H<=>C4H4+H2 1.500E+013 0.000 0.0 C4H5-N+OH<=>C4H4+H2O 2.000E+012 0.000 0.0 C4H5-N+HCO<=>C4H6+CO 5.000E+012 0.000 0.0 C4H5-N+HO2=>C2H3+CH2CO+OH 6.600E+012 0.000 0.0 C4H5-N+H2O2<=>C4H6+HO2 1.210E+010 0.000 -596.0 C4H5-N+HO2<=>C4H6+O2 6.000E+011 0.000 0.0 C4H5-N+O2<=>CH2CHCHCHO+O 3.000E+011 0.290 11.0 C4H5-N+O2<=>HCO+C2H3CHO 9.200E+016 -1.390 1010.0 C4H5-I+H<=>C4H4+H2 3.000E+013 0.000 0.0 C4H5-I+H<=>C3H3+CH3 2.000E+013 0.000 2000.0 C4H5-I+OH<=>C4H4+H2O 4.000E+012 0.000 0.0 C4H5-I+HCO<=>C4H6+CO 5.000E+012 0.000 0.0 C4H5-I+HO2<=>C4H6+O2 6.000E+011 0.000 0.0 C4H5-I+HO2=>C2H3+CH2CO+OH 6.600E+012 0.000 0.0 C4H5-I+H2O2<=>C4H6+HO2 1.210E+010 0.000 -596.0 C4H5-I+O2<=>CH2CO+CH2CHO 2.160E+010 0.000 2500.0 C4H5-2<=>C4H5-I 1.500E+067 -16.890 59100.0 C4H5-2+H<=>C4H5-I+H 3.100E+026 -3.350 17423.0 C4H5-2+HO2=>OH+C2H2+CH3CO 8.000E+011 0.000 0.0 C4H5-2+O2<=>CH3CO+CH2CO 2.160E+010 0.000 2500.0 C4H612<=>C4H5-I+H 4.200E+015 0.000 92600.0 C4H612+H<=>C4H6+H 2.000E+013 0.000 4000.0 C4H612+H<=>C4H5-I+H2 1.700E+005 2.500 2490.0 C4H612+H<=>C3H4-A+CH3 2.000E+013 0.000 2000.0 C4H612+H<=>C3H4-P+CH3 2.000E+013 0.000 2000.0 C4H612+CH3<=>C4H5-I+CH4 7.000E+013 0.000 18500.0 C4H612+O<=>CH2CO+C2H4 1.200E+008 1.650 327.0 C4H612+O<=>C4H5-I+OH 1.800E+011 0.700 5880.0 C4H612+OH<=>C4H5-I+H2O 3.100E+006 2.000 -298.0 C4H612<=>C4H6 3.000E+013 0.000 65000.0 C4H6-2<=>C4H6 3.000E+013 0.000 65000.0 C4H6-2<=>C4H612 3.000E+013 0.000 67000.0 C4H6-2+H<=>C4H612+H 2.000E+013 0.000 4000.0 C4H6-2+H<=>C4H5-2+H2 3.400E+005 2.500 2490.0 C4H6-2+H<=>CH3+C3H4-P 2.600E+005 2.500 1000.0 C4H6-2<=>H+C4H5-2 5.000E+015 0.000 87300.0 C4H6-2+CH3<=>C4H5-2+CH4 1.400E+014 0.000 18500.0 C2H3CHOCH2<=>C4H6O23 2.000E+014 0.000 50600.0 C4H6O23<=>SC3H5CHO 1.950E+013 0.000 49400.0 C4H6O23<=>C2H4+CH2CO 5.750E+015 0.000 69300.0 C4H6O23<=>C2H2+C2H4O1-2 1.000E+016 0.000 75800.0 C4H6O25<=>C4H4O+H2 5.300E+012 0.000 48500.0 C4H4O<=>CO+C3H4-P 1.780E+015 0.000 77500.0 C4H4O<=>C2H2+CH2CO 5.010E+014 0.000 77500.0 SC3H5CHO<=>C3H6+CO 3.900E+014 0.000 69000.0 SC3H5CHO+H<=>CH2CHCHCHO+H2 1.700E+005 2.500 2490.0 SC3H5CHO+H<=>CH3CHCHCO+H2 1.000E+005 2.500 2490.0 SC3H5CHO+H<=>CH3+C2H3CHO 4.000E+021 -2.390 11180.0 SC3H5CHO+H<=>C3H6+HCO 4.000E+021 -2.390 11180.0 SC3H5CHO+CH3<=>CH2CHCHCHO+CH4 2.100E+000 3.500 5675.0 SC3H5CHO+CH3<=>CH3CHCHCO+CH4 1.100E+000 3.500 5675.0 SC3H5CHO+C2H3<=>CH2CHCHCHO+C2H4 2.210E+000 3.500 4682.0 SC3H5CHO+C2H3<=>CH3CHCHCO+C2H4 1.110E+000 3.500 4682.0 CH3CHCHCO<=>C3H5-S+CO 1.000E+014 0.000 30000.0 CH3CHCHCO+H<=>SC3H5CHO 1.000E+014 0.000 0.0 CH2CHCHCHO<=>C3H5-A+CO 1.000E+014 0.000 25000.0 CH2CHCHCHO+H<=>SC3H5CHO 1.000E+014 0.000 0.0 C4H4+H<=> C4H5-N 1.200E+051 -12.570 12300.0 PLOG/ 0.0132 1.200E+051 -12.570 12300.0/ PLOG/ 0.0263 4.200E+050 -12.340 12500.0/ PLOG/ 0.1200 1.100E+050 -11.940 13400.0/ PLOG/ 1.0000 1.300E+051 -11.920 16500.0/ PLOG/ 10.0000 6.200E+045 -10.080 15800.0/ C4H4+H<=>C4H5-I 6.100E+053 -13.190 14200.0 PLOG/ 0.0132 6.100E+053 -13.190 14200.0/ PLOG/ 0.0263 9.600E+052 -12.850 14300.0/ PLOG/ 0.1200 2.100E+052 -12.440 15500.0/ PLOG/ 1.0000 4.900E+051 -11.920 17700.0/ PLOG/ 10.0000 1.500E+048 -10.580 18800.0/ C4H4+H<=>C4H3-N+H2 6.650E+005 2.530 12240.0 C4H4+H<=>C4H3-I+H2 3.330E+005 2.530 9240.0 C4H4+OH<=>C4H3-N+H2O 3.100E+007 2.000 3430.0 C4H4+OH<=>C4H3-I+H2O 1.550E+007 2.000 430.0 C4H4+O<=>C3H3+HCO 6.000E+008 1.450 -860.0 C3H3+HCCO<=>C4H4+CO 2.500E+013 0.000 0.0 C3H3+CH<=>C4H3-I+H 5.000E+013 0.000 0.0 C3H3+CH2<=>C4H4+H 5.000E+013 0.000 0.0 C3H3+CH3(+M)<=>C4H612(+M) 1.500E+012 0.000 0.0 LOW/ 2.600E+057 -11.940 9770.0/ TROE/ 1.750E-001 1.341E+003 6.000E+004 9.770E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C2H2+C2H(+M)<=>C4H3-N(+M) 8.300E+010 0.899 -363.0 LOW/ 1.240E+031 -4.718 1871.0/ TROE/ 1.000E+000 1.000E+002 5.613E+003 1.339E+004/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C4H3-N<=>C4H3-I 4.100E+043 -9.490 53000.0 C4H3-N+H<=>C4H3-I+H 2.500E+020 -1.670 10800.0 C4H3-N+H<=>C2H2+H2CC 6.300E+025 -3.340 10014.0 C4H3-N+H<=>C4H4 2.000E+047 -10.260 13070.0 C4H3-N+H<=>C4H2+H2 3.000E+013 0.000 0.0 C4H3-N+OH<=>C4H2+H2O 2.000E+012 0.000 0.0 C2H2+C2H(+M)<=>C4H3-I(+M) 8.300E+010 0.899 -363.0 LOW/ 1.240E+031 -4.718 1871.0/ TROE/ 1.000E+000 1.000E+002 5.613E+003 1.339E+004/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C4H3-I+H<=>C2H2+H2CC 2.800E+023 -2.550 10780.0 C4H3-I+H<=>C4H4 3.400E+043 -9.010 12120.0 C4H3-I+H<=>C4H2+H2 6.000E+013 0.000 0.0 C4H3-I+OH<=>C4H2+H2O 4.000E+012 0.000 0.0 C4H3-I+O2<=>HCCO+CH2CO 7.860E+016 -1.800 0.0 C4H3-I+CH2<=>C3H4-A+C2H 2.000E+013 0.000 0.0 C2H2+C2H<=>C4H2+H 9.600E+013 0.000 0.0 C4H2+H<=>C4H3-N 1.100E+042 -8.720 15300.0 C4H2+H<=>C4H3-I 1.100E+030 -4.920 10800.0 C4H2+OH<=>H2C4O+H 6.600E+012 0.000 -410.0 H2C4O+H<=>C2H2+HCCO 5.000E+013 0.000 3000.0 H2C4O+OH<=>CH2CO+HCCO 1.000E+007 2.000 2000.0 H2CC+C2H2(+M)<=>C4H4(+M) 3.500E+005 2.055 -2400.0 LOW/ 1.400E+060 -12.599 7417.0/ TROE/ 9.800E-001 5.600E+001 5.800E+002 4.164E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 3.00/ C2H4/ 3.00/ H2CC+C2H4<=>C4H6 1.000E+012 0.000 0.0 C4H8O1-2+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-2+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-2+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-2+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-2+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-2+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O1-3+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-3+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-3+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-3+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-3+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-3+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O1-4+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O1-4+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O1-4+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O1-4+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O1-4+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O1-4+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C4H8O2-3+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 C4H8O2-3+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 C4H8O2-3+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 C4H8O2-3+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 C4H8O2-3+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 C4H8O2-3+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 PC4H9+O2<=>PC4H9O2 4.520E+012 0.000 0.0 SC4H9+O2<=>SC4H9O2 7.540E+012 0.000 0.0 SC4H9O2+CH2O<=>SC4H9O2H+HCO 5.600E+012 0.000 13600.0 SC4H9O2+CH3CHO<=>SC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 SC4H9O2+HO2<=>SC4H9O2H+O2 1.750E+010 0.000 -3275.0 IC3H7O2+PC4H9<=>IC3H7O+PC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+SC4H9<=>IC3H7O+SC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+PC4H9<=>NC3H7O+PC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+SC4H9<=>NC3H7O+SC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+SC4H9O2=>O2+SC4H9O+SC4H9O 1.400E+016 -1.610 1860.0 SC4H9O2+NC3H7O2=>SC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+IC3H7O2=>SC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+C2H5O2=>SC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+CH3O2=>SC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 SC4H9O2+CH3CO3=>SC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 H2+PC4H9O2<=>H+PC4H9O2H 3.010E+013 0.000 26030.0 H2+SC4H9O2<=>H+SC4H9O2H 3.010E+013 0.000 26030.0 C2H6+PC4H9O2<=>C2H5+PC4H9O2H 1.700E+013 0.000 20460.0 C2H6+SC4H9O2<=>C2H5+SC4H9O2H 1.700E+013 0.000 20460.0 PC4H9O2+C2H5CHO<=>PC4H9O2H+C2H5CO 2.000E+011 0.000 9500.0 SC4H9O2+C2H5CHO<=>SC4H9O2H+C2H5CO 2.000E+011 0.000 9500.0 SC4H9O2+CH3<=>SC4H9O+CH3O 7.000E+012 0.000 -1000.0 SC4H9O2+C2H5<=>SC4H9O+C2H5O 7.000E+012 0.000 -1000.0 SC4H9O2+IC3H7<=>SC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 SC4H9O2+NC3H7<=>SC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 SC4H9O2+PC4H9<=>SC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+SC4H9<=>SC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+C3H5-A<=>SC4H9O+C3H5O 7.000E+012 0.000 -1000.0 PC4H9O2+CH2O<=>PC4H9O2H+HCO 5.600E+012 0.000 13600.0 PC4H9O2+CH3CHO<=>PC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 PC4H9O2+HO2<=>PC4H9O2H+O2 1.750E+010 0.000 -3275.0 C3H6+PC4H9O2<=>C3H5-A+PC4H9O2H 3.240E+011 0.000 14900.0 C3H6+SC4H9O2<=>C3H5-A+SC4H9O2H 3.240E+011 0.000 14900.0 C2H4+PC4H9O2<=>C2H3+PC4H9O2H 1.130E+013 0.000 30430.0 C2H4+SC4H9O2<=>C2H3+SC4H9O2H 1.130E+013 0.000 30430.0 CH3OH+PC4H9O2<=>CH2OH+PC4H9O2H 6.300E+012 0.000 19360.0 CH3OH+SC4H9O2<=>CH2OH+SC4H9O2H 6.300E+012 0.000 19360.0 C2H3CHO+PC4H9O2<=>C2H3CO+PC4H9O2H 2.800E+012 0.000 13600.0 C2H3CHO+SC4H9O2<=>C2H3CO+SC4H9O2H 2.800E+012 0.000 13600.0 CH4+PC4H9O2<=>CH3+PC4H9O2H 1.120E+013 0.000 24640.0 CH4+SC4H9O2<=>CH3+SC4H9O2H 1.120E+013 0.000 24640.0 C4H71-3+PC4H9O2<=>C4H7O+PC4H9O 7.000E+012 0.000 -1000.0 C4H71-3+SC4H9O2<=>C4H7O+SC4H9O 7.000E+012 0.000 -1000.0 H2O2+PC4H9O2<=>HO2+PC4H9O2H 2.400E+012 0.000 10000.0 H2O2+SC4H9O2<=>HO2+SC4H9O2H 2.400E+012 0.000 10000.0 PC4H9O2+PC4H9O2=>O2+PC4H9O+PC4H9O 1.400E+016 -1.610 1860.0 PC4H9O2+SC4H9O2=>PC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+NC3H7O2=>PC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+IC3H7O2=>PC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+C2H5O2=>PC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+CH3O2=>PC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 PC4H9O2+CH3CO3=>PC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 PC4H9O2+CH3<=>PC4H9O+CH3O 7.000E+012 0.000 -1000.0 PC4H9O2+C2H5<=>PC4H9O+C2H5O 7.000E+012 0.000 -1000.0 PC4H9O2+IC3H7<=>PC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 PC4H9O2+NC3H7<=>PC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 PC4H9O2+PC4H9<=>PC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+SC4H9<=>PC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+C3H5-A<=>PC4H9O+C3H5O 7.000E+012 0.000 -1000.0 PC4H9+HO2<=>PC4H9O+OH 7.000E+012 0.000 -1000.0 SC4H9+HO2<=>SC4H9O+OH 7.000E+012 0.000 -1000.0 CH3O2+PC4H9<=>CH3O+PC4H9O 7.000E+012 0.000 -1000.0 CH3O2+SC4H9<=>CH3O+SC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2H<=>PC4H9O+OH 1.500E+016 0.000 42500.0 SC4H9O+OH<=>SC4H9O2H 1.000E+015 -0.800 0.0 NC3H7+CH2O<=>PC4H9O 5.000E+010 0.000 3457.0 CH3+C2H5CHO<=>SC4H9O 5.000E+010 0.000 9043.0 C2H5+CH3CHO<=>SC4H9O 3.330E+010 0.000 6397.0 PC4H9O2<=>C4H8OOH1-2 2.000E+011 0.000 31850.0 PC4H9O2<=>C4H8OOH1-3 2.500E+010 0.000 20850.0 PC4H9O2<=>C4H8OOH1-4 4.688E+009 0.000 22350.0 SC4H9O2<=>C4H8OOH2-1 3.000E+011 0.000 34500.0 SC4H9O2<=>C4H8OOH2-3 2.000E+011 0.000 31850.0 SC4H9O2<=>C4H8OOH2-4 3.750E+010 0.000 24400.0 PC4H9O2<=>C4H8-1+HO2 4.308E+036 -7.500 39510.0 SC4H9O2<=>C4H8-1+HO2 5.980E+042 -9.430 41530.0 SC4H9O2<=>C4H8-2+HO2 4.308E+036 -7.500 39510.0 C4H8-1+HO2<=>C4H8OOH1-2 1.000E+011 0.000 11000.0 C4H8-1+HO2<=>C4H8OOH2-1 1.000E+011 0.000 11750.0 C4H8-2+HO2<=>C4H8OOH2-3 1.000E+011 0.000 11750.0 C4H8OOH1-2<=>C4H8O1-2+OH 1.380E+012 0.000 15900.0 C4H8OOH1-3<=>C4H8O1-3+OH 2.040E+011 0.000 19500.0 C4H8OOH1-4<=>C4H8O1-4+OH 5.130E+010 0.000 14800.0 C4H8OOH2-1<=>C4H8O1-2+OH 3.980E+012 0.000 17000.0 C4H8OOH2-3<=>C4H8O2-3+OH 1.380E+012 0.000 15900.0 C4H8OOH2-4<=>C4H8O1-3+OH 4.470E+011 0.000 21900.0 C4H8OOH1-1<=>NC3H7CHO+OH 9.000E+014 0.000 1500.0 C4H8OOH2-2<=>C2H5COCH3+OH 9.000E+014 0.000 1500.0 C4H8OOH1-3=>OH+CH2O+C3H6 6.635E+013 -0.160 29900.0 C4H8OOH2-4=>OH+CH3CHO+C2H4 1.945E+018 -1.630 26790.0 C4H8OOH1-2+O2<=>C4H8OOH1-2O2 7.540E+012 0.000 0.0 C4H8OOH1-3+O2<=>C4H8OOH1-3O2 7.540E+012 0.000 0.0 C4H8OOH1-4+O2<=>C4H8OOH1-4O2 4.520E+012 0.000 0.0 C4H8OOH2-1+O2<=>C4H8OOH2-1O2 4.520E+012 0.000 0.0 C4H8OOH2-3+O2<=>C4H8OOH2-3O2 7.540E+012 0.000 0.0 C4H8OOH2-4+O2<=>C4H8OOH2-4O2 4.520E+012 0.000 0.0 C4H8OOH1-2O2<=>NC4KET12+OH 2.000E+011 0.000 31500.0 C4H8OOH1-3O2<=>NC4KET13+OH 2.500E+010 0.000 21400.0 C4H8OOH1-4O2<=>NC4KET14+OH 3.125E+009 0.000 19350.0 C4H8OOH2-1O2<=>NC4KET21+OH 1.000E+011 0.000 28850.0 C4H8OOH2-3O2<=>NC4KET23+OH 1.000E+011 0.000 28850.0 C4H8OOH2-4O2<=>NC4KET24+OH 1.250E+010 0.000 17850.0 NC4KET12=>C2H5CHO+HCO+OH 1.050E+016 0.000 41600.0 NC4KET13=>CH3CHO+CH2CHO+OH 1.050E+016 0.000 41600.0 NC4KET14=>CH2CH2CHO+CH2O+OH 1.500E+016 0.000 42000.0 NC4KET21=>CH2O+C2H5CO+OH 1.500E+016 0.000 42000.0 NC4KET23=>CH3CHO+CH3CO+OH 1.050E+016 0.000 41600.0 NC4KET24=>CH2O+CH3COCH2+OH 1.500E+016 0.000 42000.0 C2H5COCH3+OH<=>CH2CH2COCH3+H2O 7.550E+009 0.970 1586.0 C2H5COCH3+OH<=>CH3CHCOCH3+H2O 8.450E+011 0.000 -228.0 C2H5COCH3+OH<=>C2H5COCH2+H2O 5.100E+011 0.000 1192.0 C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 2.380E+004 2.550 16490.0 C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 2.000E+011 0.000 8698.0 C2H5COCH3+HO2<=>C2H5COCH2+H2O2 2.380E+004 2.550 14690.0 C2H5COCH3+O<=>CH2CH2COCH3+OH 2.250E+013 0.000 7700.0 C2H5COCH3+O<=>CH3CHCOCH3+OH 3.070E+013 0.000 3400.0 C2H5COCH3+O<=>C2H5COCH2+OH 5.000E+012 0.000 5962.0 C2H5COCH3+H<=>CH2CH2COCH3+H2 9.160E+006 2.000 7700.0 C2H5COCH3+H<=>CH3CHCOCH3+H2 4.460E+006 2.000 3200.0 C2H5COCH3+H<=>C2H5COCH2+H2 9.300E+012 0.000 6357.0 C2H5COCH3+O2<=>CH2CH2COCH3+HO2 2.050E+013 0.000 51310.0 C2H5COCH3+O2<=>CH3CHCOCH3+HO2 1.550E+013 0.000 41970.0 C2H5COCH3+O2<=>C2H5COCH2+HO2 2.050E+013 0.000 49150.0 C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 3.190E+001 3.170 7172.0 C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 1.740E+000 3.460 3680.0 C2H5COCH3+CH3<=>C2H5COCH2+CH4 1.620E+011 0.000 9630.0 C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH 2.170E+011 0.000 6460.0 C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH 1.450E+011 0.000 2771.0 C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH 2.170E+011 0.000 4660.0 C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H 3.010E+012 0.000 19380.0 C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H 2.000E+012 0.000 15250.0 C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H 3.010E+012 0.000 17580.0 C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 5.000E+011 0.000 10400.0 C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 3.000E+011 0.000 3400.0 C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 6.150E+010 0.000 4278.0 C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 5.000E+010 0.000 13400.0 C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 3.000E+010 0.000 8600.0 C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 5.000E+010 0.000 11600.0 CH3CHCOCH3+O2<=>CH3CHOOCOCH3 1.000E+011 0.000 0.0 CH3CHOOCOCH3<=>CH2CHOOHCOCH3 8.900E+012 0.000 29700.0 C2H3COCH3+HO2<=>CH2CHOOHCOCH3 7.000E+010 0.000 7800.0 CH2CH2CHO<=>C2H4+HCO 3.127E+013 -0.520 24590.0 CH2CH2COCH3<=>C2H4+CH3CO 1.000E+014 0.000 18000.0 C2H5COCH2<=>CH2CO+C2H5 1.000E+014 0.000 35000.0 C2H3COCH3+H<=>CH3CHCOCH3 5.000E+012 0.000 1200.0 CH3CHCO+CH3<=>CH3CHCOCH3 1.230E+011 0.000 7800.0 NC3H7CHO+O2<=>NC3H7CO+HO2 1.200E+005 2.500 37560.0 NC3H7CHO+OH<=>NC3H7CO+H2O 2.000E+006 1.800 -1300.0 NC3H7CHO+H<=>NC3H7CO+H2 4.140E+009 1.120 2320.0 NC3H7CHO+O<=>NC3H7CO+OH 5.940E+012 0.000 1868.0 NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.090E+004 2.500 10200.0 NC3H7CHO+CH3<=>NC3H7CO+CH4 2.890E-003 4.620 3210.0 NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+012 0.000 3300.0 NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.090E+004 2.500 10200.0 NC3H7CHO+OH<=>C3H6CHO-1+H2O 5.280E+009 0.970 1586.0 NC3H7CHO+OH<=>C3H6CHO-2+H2O 4.680E+007 1.610 -35.0 NC3H7CHO+OH<=>C3H6CHO-3+H2O 5.520E+002 3.120 -1176.0 NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 2.379E+004 2.550 16490.0 NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 9.640E+003 2.600 13910.0 NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 3.440E+012 0.050 17880.0 NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H 2.379E+004 2.550 16490.0 NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H 9.640E+003 2.600 13910.0 NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H 3.440E+012 0.050 17880.0 NC3H7CO<=>NC3H7+CO 1.000E+011 0.000 9600.0 C3H6CHO-1<=>C2H4+CH2CHO 7.400E+011 0.000 21970.0 C2H5CHCO+H<=>C3H6CHO-3 5.000E+012 0.000 1200.0 C2H3CHO+CH3<=>C3H6CHO-3 1.230E+011 0.000 7800.0 SC3H5CHO+H<=>C3H6CHO-2 5.000E+012 0.000 2900.0 C3H6+HCO<=>C3H6CHO-2 1.000E+011 0.000 6000.0 C2H5CHCO+OH<=>NC3H7+CO2 3.730E+012 0.000 -1010.0 C2H5CHCO+H<=>NC3H7+CO 4.400E+012 0.000 1459.0 C2H5CHCO+O<=>C3H6+CO2 3.200E+012 0.000 -437.0 SC3H5CHO+OH<=>SC3H5CO+H2O 2.690E+010 0.760 -340.0 C3H5-S+CO<=>SC3H5CO 5.000E+012 0.000 8000.0 SC3H5CHO+HO2<=>SC3H5CO+H2O2 1.000E+012 0.000 11920.0 SC3H5CHO+CH3<=>SC3H5CO+CH4 3.980E+012 0.000 8700.0 SC3H5CHO+O<=>SC3H5CO+OH 7.180E+012 0.000 1389.0 SC3H5CHO+O2<=>SC3H5CO+HO2 4.000E+013 0.000 37600.0 SC3H5CHO+H<=>SC3H5CO+H2 2.600E+012 0.000 2600.0 C2H3COCH3+OH<=>CH3CHO+CH3CO 1.000E+011 0.000 0.0 C2H3COCH3+OH=>CH2CO+C2H3+H2O 5.100E+011 0.000 1192.0 C2H3COCH3+HO2=>CH2CHO+CH3CO+OH 6.030E+009 0.000 7949.0 C2H3COCH3+HO2=>CH2CO+C2H3+H2O2 8.500E+012 0.000 20460.0 C2H3COCH3+CH3O2=>CH2CHO+CH3CO+CH3O 3.970E+011 0.000 17050.0 C2H3COCH3+CH3O2=>CH2CO+C2H3+CH3O2H 3.010E+012 0.000 17580.0 IC4H10(+M)<=>CH3+IC3H7(+M) 2.520E+031 -4.102 91495.0 LOW/ 2.410E+019 0.000 52576.0/ TROE/ 3.662E-001 8.153E+002 6.079E+001 1.000E+020/ IC4H10<=>TC4H9+H 2.510E+098 -23.810 145300.0 IC4H10<=>IC4H9+H 9.850E+095 -23.110 147600.0 IC4H10+H<=>TC4H9+H2 6.020E+005 2.400 2583.0 IC4H10+H<=>IC4H9+H2 1.810E+006 2.540 6756.0 IC4H10+CH3<=>TC4H9+CH4 9.040E-001 3.460 4598.0 IC4H10+CH3<=>IC4H9+CH4 1.360E+000 3.650 7154.0 IC4H10+OH<=>TC4H9+H2O 2.925E+004 2.531 -1659.0 IC4H10+OH<=>IC4H9+H2O 6.654E+004 2.665 -168.9 IC4H10+C2H5<=>IC4H9+C2H6 1.510E+012 0.000 10400.0 IC4H10+C2H5<=>TC4H9+C2H6 1.000E+011 0.000 7900.0 IC4H10+HO2<=>IC4H9+H2O2 6.120E+001 3.590 17160.0 IC4H10+HO2<=>TC4H9+H2O2 4.332E+002 3.010 12090.0 IC4H10+O<=>TC4H9+OH 1.968E+005 2.402 1150.0 IC4H10+O<=>IC4H9+OH 4.046E+007 2.034 5136.0 IC4H10+CH3O<=>IC4H9+CH3OH 4.800E+011 0.000 7000.0 IC4H10+CH3O<=>TC4H9+CH3OH 1.900E+010 0.000 2800.0 IC4H10+O2<=>IC4H9+HO2 9.000E+013 0.000 52290.0 IC4H10+O2<=>TC4H9+HO2 1.000E+013 0.000 48200.0 IC4H10+CH3O2<=>IC4H9+CH3O2H 2.079E+000 3.970 18280.0 IC4H10+C2H5O2<=>IC4H9+C2H5O2H 2.550E+013 0.000 20460.0 IC4H10+CH3CO3<=>IC4H9+CH3CO3H 2.550E+013 0.000 20460.0 IC4H10+NC3H7O2<=>IC4H9+NC3H7O2H 2.550E+013 0.000 20460.0 IC4H10+IC3H7O2<=>IC4H9+IC3H7O2H 2.550E+013 0.000 20460.0 IC4H10+IC4H9O2<=>IC4H9+IC4H9O2H 2.550E+013 0.000 20460.0 IC4H10+TC4H9O2<=>IC4H9+TC4H9O2H 2.550E+013 0.000 20460.0 IC4H10+O2CHO<=>IC4H9+HO2CHO 2.520E+013 0.000 20440.0 IC4H10+O2CHO<=>TC4H9+HO2CHO 2.800E+012 0.000 16010.0 IC4H10+SC4H9O2<=>IC4H9+SC4H9O2H 2.250E+013 0.000 20460.0 IC4H10+SC4H9O2<=>TC4H9+SC4H9O2H 2.800E+012 0.000 16000.0 IC4H10+PC4H9O2<=>IC4H9+PC4H9O2H 2.250E+013 0.000 20460.0 IC4H10+PC4H9O2<=>TC4H9+PC4H9O2H 2.800E+012 0.000 16000.0 IC4H10+CH3O2<=>TC4H9+CH3O2H 1.366E+002 3.120 13190.0 IC4H10+C2H5O2<=>TC4H9+C2H5O2H 2.800E+012 0.000 16000.0 IC4H10+CH3CO3<=>TC4H9+CH3CO3H 2.800E+012 0.000 16000.0 IC4H10+NC3H7O2<=>TC4H9+NC3H7O2H 2.800E+012 0.000 16000.0 IC4H10+IC3H7O2<=>TC4H9+IC3H7O2H 2.800E+012 0.000 16000.0 IC4H10+IC4H9O2<=>TC4H9+IC4H9O2H 2.800E+012 0.000 16000.0 IC4H10+TC4H9O2<=>TC4H9+TC4H9O2H 2.800E+012 0.000 16000.0 IC4H10+IC4H9<=>TC4H9+IC4H10 2.500E+010 0.000 7900.0 IC4H9+HO2<=>IC4H9O+OH 7.000E+012 0.000 -1000.0 TC4H9+HO2<=>TC4H9O+OH 7.000E+012 0.000 -1000.0 CH3O2+IC4H9<=>CH3O+IC4H9O 7.000E+012 0.000 -1000.0 CH3O2+TC4H9<=>CH3O+TC4H9O 7.000E+012 0.000 -1000.0 IC4H9<=>TC4H9 3.560E+010 0.880 34600.0 IC4H8+H<=>IC4H9 6.250E+011 0.510 2620.0 C3H6+CH3<=>IC4H9 1.890E+003 2.670 6850.0 H+IC4H8<=>TC4H9 1.060E+012 0.510 1230.0 TC4H9+O2<=>IC4H8+HO2 8.370E-001 3.590 11960.0 IC4H9+O2<=>IC4H8+HO2 1.070E+000 3.710 9322.0 NC3H7O2+IC4H9<=>NC3H7O+IC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+TC4H9<=>NC3H7O+TC4H9O 7.000E+012 0.000 -1000.0 NC3H7O2+IC4H7<=>NC3H7O+IC4H7O 7.000E+012 0.000 -1000.0 SC4H9O2+IC4H9<=>SC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 SC4H9O2+TC4H9<=>SC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+IC4H9<=>PC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+TC4H9<=>PC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 PC4H9O2+IC4H7<=>PC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 SC4H9O2+IC4H7<=>SC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 IC4H9+O2<=>IC4H9O2 2.260E+012 0.000 0.0 TC4H9+O2<=>TC4H9O2 1.410E+013 0.000 0.0 IC4H9O2+C4H10<=>IC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 TC4H9O2+C4H10<=>TC4H9O2H+SC4H9 1.120E+013 0.000 17700.0 IC4H9O2+C4H10<=>IC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 TC4H9O2+C4H10<=>TC4H9O2H+PC4H9 1.700E+013 0.000 20460.0 IC3H7O2+IC4H9<=>IC3H7O+IC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+TC4H9<=>IC3H7O+TC4H9O 7.000E+012 0.000 -1000.0 IC3H7O2+IC4H7<=>IC3H7O+IC4H7O 7.000E+012 0.000 -1000.0 IC4H9O2+C3H6<=>IC4H9O2H+C3H5-A 3.240E+011 0.000 14900.0 TC4H9O2+C3H6<=>TC4H9O2H+C3H5-A 3.240E+011 0.000 14900.0 IC4H9O2+IC4H8<=>IC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 TC4H9O2+IC4H8<=>TC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 PC4H9O2+IC4H8<=>PC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 SC4H9O2+IC4H8<=>SC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 IC3H7O2+IC4H8<=>IC3H7O2H+IC4H7 1.400E+012 0.000 14900.0 NC3H7O2+IC4H8<=>NC3H7O2H+IC4H7 1.400E+012 0.000 14900.0 IC4H9O2+C4H8-1<=>IC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 TC4H9O2+C4H8-1<=>TC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 IC4H9O2+C4H8-2<=>IC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 TC4H9O2+C4H8-2<=>TC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 CC4H8O+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 CC4H8O+H=>CH2O+C3H5-A+H2 3.510E+007 2.000 5000.0 CC4H8O+O=>CH2O+C3H5-A+OH 1.124E+014 0.000 5200.0 CC4H8O+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 CC4H8O+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 CC4H8O+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 C2H4+TC4H9O2<=>C2H3+TC4H9O2H 8.590E+000 3.754 27132.0 TC4H9O2+CH4<=>TC4H9O2H+CH3 1.130E+013 0.000 20460.0 H2+TC4H9O2<=>H+TC4H9O2H 3.010E+013 0.000 26030.0 TC4H9O2+C2H6<=>TC4H9O2H+C2H5 1.700E+013 0.000 20460.0 TC4H9O2+C3H8<=>TC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 TC4H9O2+C3H8<=>TC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 TC4H9O2+CH3OH<=>TC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 TC4H9O2+C2H5OH<=>TC4H9O2H+PC2H4OH 6.300E+012 0.000 19360.0 TC4H9O2+C2H5OH<=>TC4H9O2H+SC2H4OH 4.200E+012 0.000 15000.0 IC4H9O2+CH3CHO<=>IC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 TC4H9O2+CH3CHO<=>TC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 IC4H9O2+C2H3CHO<=>IC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 TC4H9O2+C2H3CHO<=>TC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 IC4H9O2+C2H5CHO<=>IC4H9O2H+C2H5CO 2.800E+012 0.000 13600.0 TC4H9O2+C2H5CHO<=>TC4H9O2H+C2H5CO 2.800E+012 0.000 13600.0 IC4H9O2+HO2<=>IC4H9O2H+O2 1.750E+010 0.000 -3275.0 TC4H9O2+HO2<=>TC4H9O2H+O2 1.750E+010 0.000 -3275.0 IC4H9O2+H2O2<=>IC4H9O2H+HO2 2.400E+012 0.000 10000.0 TC4H9O2+H2O2<=>TC4H9O2H+HO2 2.400E+012 0.000 10000.0 IC4H9O2+CH2O<=>IC4H9O2H+HCO 1.300E+011 0.000 9000.0 TC4H9O2+CH2O<=>TC4H9O2H+HCO 1.300E+011 0.000 9000.0 IC4H9O2+CH3O2=>IC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+CH3O2=>TC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+C2H5O2=>IC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+C2H5O2=>TC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+CH3CO3=>IC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 TC4H9O2+CH3CO3=>TC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 IC4H9O2+IC4H9O2=>O2+IC4H9O+IC4H9O 1.400E+016 -1.610 1860.0 IC4H9O2+TC4H9O2=>IC4H9O+TC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+TC4H9O2=>O2+TC4H9O+TC4H9O 1.400E+016 -1.610 1860.0 IC4H9O2+PC4H9O2=>IC4H9O+PC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+PC4H9O2=>TC4H9O+PC4H9O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+SC4H9O2=>IC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+SC4H9O2=>TC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+NC3H7O2=>IC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+NC3H7O2=>TC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+IC3H7O2=>IC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 TC4H9O2+IC3H7O2=>TC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 IC4H9O2+HO2=>IC4H9O+OH+O2 1.400E+016 -1.610 1860.0 TC4H9O2+HO2=>TC4H9O+OH+O2 1.400E+016 -1.610 1860.0 IC4H9O2+CH3<=>IC4H9O+CH3O 7.000E+012 0.000 -1000.0 IC4H9O2+C2H5<=>IC4H9O+C2H5O 7.000E+012 0.000 -1000.0 IC4H9O2+IC3H7<=>IC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 IC4H9O2+NC3H7<=>IC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 IC4H9O2+PC4H9<=>IC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+SC4H9<=>IC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+IC4H9<=>IC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+TC4H9<=>IC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 IC4H9O2+C3H5-A<=>IC4H9O+C3H5O 7.000E+012 0.000 -1000.0 IC4H9O2+C4H71-3<=>IC4H9O+C4H7O 7.000E+012 0.000 -1000.0 IC4H9O2+IC4H7<=>IC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 TC4H9O2+CH3<=>TC4H9O+CH3O 7.000E+012 0.000 -1000.0 TC4H9O2+C2H5<=>TC4H9O+C2H5O 7.000E+012 0.000 -1000.0 TC4H9O2+IC3H7<=>TC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 TC4H9O2+NC3H7<=>TC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 TC4H9O2+PC4H9<=>TC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+SC4H9<=>TC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+IC4H9<=>TC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+TC4H9<=>TC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 TC4H9O2+C3H5-A<=>TC4H9O+C3H5O 7.000E+012 0.000 -1000.0 TC4H9O2+C4H71-3<=>TC4H9O+C4H7O 7.000E+012 0.000 -1000.0 TC4H9O2+IC4H7<=>TC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 IC4H9O2+C2H4<=>IC4H9O2H+C2H3 2.000E+011 0.000 6000.0 IC4H9O2+CH4<=>IC4H9O2H+CH3 1.130E+013 0.000 20460.0 H2+IC4H9O2<=>H+IC4H9O2H 3.010E+013 0.000 26030.0 IC4H9O2+C2H6<=>IC4H9O2H+C2H5 1.700E+013 0.000 20460.0 IC4H9O2+C3H8<=>IC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 IC4H9O2+C3H8<=>IC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 IC4H9O2+CH3OH<=>IC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 IC4H9O2+C2H5OH<=>IC4H9O2H+PC2H4OH 6.300E+012 0.000 19360.0 IC4H9O2+C2H5OH<=>IC4H9O2H+SC2H4OH 4.200E+012 0.000 15000.0 IC4H9O2H<=>IC4H9O+OH 1.500E+016 0.000 42500.0 TC4H9O2H<=>TC4H9O+OH 5.950E+015 0.000 42540.0 IC4H9O+HO2<=>IC3H7CHO+H2O2 1.000E+012 0.000 0.0 IC4H9O+OH<=>IC3H7CHO+H2O 1.810E+013 0.000 0.0 IC4H9O+CH3<=>IC3H7CHO+CH4 2.400E+013 0.000 0.0 IC4H9O+O<=>IC3H7CHO+OH 6.000E+012 0.000 0.0 IC4H9O+H<=>IC3H7CHO+H2 1.990E+013 0.000 0.0 IC3H7CHO+H<=>IC4H9O 1.000E+012 0.000 5860.0 CH2O+IC3H7<=>IC4H9O 5.000E+010 0.000 2330.0 CH3COCH3+CH3<=>TC4H9O 1.500E+011 0.000 11900.0 IC4H9O+O2<=>IC3H7CHO+HO2 1.930E+011 0.000 1660.0 TC4H9O+O2<=>IC4H8O+HO2 8.100E+011 0.000 4700.0 IC4H8O<=>IC3H7CHO 4.180E+013 0.000 52720.0 IC4H8O+OH<=>IC3H6CHO+H2O 1.250E+012 0.000 0.0 IC4H8O+H<=>IC3H6CHO+H2 1.250E+012 0.000 0.0 IC4H8O+HO2<=>IC3H6CHO+H2O2 2.500E+012 0.000 15000.0 IC4H8O+CH3O2<=>IC3H6CHO+CH3O2H 2.500E+012 0.000 19000.0 IC4H8O+CH3<=>IC3H6CHO+CH4 5.000E+010 0.000 10000.0 IC4H8O+O<=>IC3H6CHO+OH 1.250E+012 0.000 0.0 TC3H6CHO+H<=>IC3H7CHO 2.000E+014 0.000 0.0 IC3H7+HCO<=>IC3H7CHO 1.810E+013 0.000 0.0 IC3H7CHO+HO2<=>IC3H7CO+H2O2 3.000E+012 0.000 11920.0 IC3H7CHO+HO2<=>TC3H6CHO+H2O2 8.000E+010 0.000 11920.0 IC3H7CHO+CH3<=>IC3H7CO+CH4 3.980E+012 0.000 8700.0 IC3H7CHO+O<=>IC3H7CO+OH 7.180E+012 0.000 1389.0 IC3H7CHO+O2<=>IC3H7CO+HO2 4.000E+013 0.000 37600.0 IC3H7CHO+OH<=>IC3H7CO+H2O 2.690E+010 0.760 -340.0 IC3H7CHO+OH<=>TC3H6CHO+H2O 1.684E+012 0.000 -781.0 IC3H7CHO+H<=>IC3H7CO+H2 2.600E+012 0.000 2600.0 IC3H7CHO+OH<=>IC3H6CHO+H2O 3.120E+006 2.000 -298.0 IC3H7CHO+HO2<=>IC3H6CHO+H2O2 2.740E+004 2.550 15500.0 IC3H7CHO+CH3O2<=>IC3H6CHO+CH3O2H 4.760E+004 2.550 16490.0 IC3H7+CO<=>IC3H7CO 1.500E+011 0.000 4810.0 C3H6+HCO<=>IC3H6CHO 1.000E+011 0.000 7800.0 C2H3CHO+CH3<=>IC3H6CHO 1.000E+011 0.000 7800.0 IC4H8+OH<=>IC4H8OH 9.930E+011 0.000 -960.0 IC4H8OH+O2<=>IO2C4H8OH 1.200E+011 0.000 -1100.0 IO2C4H8OH=>CH3COCH3+CH2O+OH 1.250E+010 0.000 18900.0 IC4H9O2<=>IC4H8O2H-I 7.500E+010 0.000 24400.0 TC4H9O2<=>TC4H8O2H-I 9.000E+011 0.000 34500.0 IC4H9O2<=>IC4H8O2H-T 1.000E+011 0.000 29200.0 IC4H9O2<=>IC4H8+HO2 2.265E+035 -7.220 39490.0 TC4H9O2<=>IC4H8+HO2 7.612E+042 -9.410 41490.0 IC4H8O2H-I+O2<=>IC4H8OOH-IO2 2.260E+012 0.000 0.0 TC4H8O2H-I+O2<=>TC4H8OOH-IO2 2.260E+012 0.000 0.0 IC4H8O2H-T+O2<=>IC4H8OOH-TO2 1.410E+013 0.000 0.0 IC4H8OOH-IO2<=>IC4KETII+OH 5.000E+010 0.000 21400.0 IC4H8OOH-TO2<=>IC4KETIT+OH 4.000E+011 0.000 31500.0 TC4H8OOH-IO2<=>TIC4H7Q2-I 7.500E+010 0.000 24400.0 IC4H7OOH+HO2<=>TIC4H7Q2-I 1.000E+011 0.000 10600.0 IC4H8OOH-IO2<=>IIC4H7Q2-I 3.750E+010 0.000 24400.0 IC4H8OOH-IO2<=>IIC4H7Q2-T 1.000E+011 0.000 29200.0 IC4H8OOH-TO2<=>TIC4H7Q2-I 6.000E+011 0.000 34500.0 AC3H5OOH+CH2O2H<=>IIC4H7Q2-I 8.500E+010 0.000 10600.0 IC4H7OOH+HO2<=>IIC4H7Q2-T 1.000E+011 0.000 7800.0 CH2O2H<=>CH2O+OH 9.000E+014 0.000 1500.0 IC4KETII=>CH2O+C2H5CO+OH 1.500E+016 0.000 42000.0 IC4KETIT=>CH3COCH3+HCO+OH 9.500E+015 0.000 42540.0 IC4H8+HO2<=>TC4H8O2H-I 3.970E+011 0.000 12620.0 IC4H8+HO2<=>IC4H8O2H-T 3.970E+011 0.000 12620.0 IC4H8O2H-I<=>CC4H8O+OH 4.470E+011 0.000 21900.0 IC4H8O2H-T<=>IC4H8O+OH 3.090E+012 0.000 13400.0 TC4H8O2H-I<=>IC4H8O+OH 3.980E+012 0.000 17000.0 IC4H8O2H-I=>OH+CH2O+C3H6 8.451E+015 -0.680 29170.0 IC4H8<=>C3H5-T+CH3 1.920E+066 -14.220 128100.0 IC4H8<=>IC4H7+H 3.070E+055 -11.490 114300.0 IC4H8+H<=>C3H6+CH3 5.680E+033 -5.720 20000.0 IC4H8+H<=>IC4H7+H2 3.400E+005 2.500 2492.0 IC4H8+O=>CH2CO+CH3+CH3 3.330E+007 1.760 76.0 IC4H8+O=>IC3H6CO+H+H 1.660E+007 1.760 76.0 IC4H8+O<=>IC4H7+OH 1.206E+011 0.700 7633.0 IC4H8+CH3<=>IC4H7+CH4 4.420E+000 3.500 5675.0 IC4H8+HO2<=>IC4H7+H2O2 1.928E+004 2.600 13910.0 IC4H8+O2CHO<=>IC4H7+HO2CHO 1.928E+004 2.600 13910.0 IC4H8+O2<=>IC4H7+HO2 6.000E+012 0.000 39900.0 IC4H8+C3H5-A<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+C3H5-S<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+C3H5-T<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 IC4H8+OH<=>IC4H7+H2O 5.200E+006 2.000 -298.0 IC4H8+O<=>IC3H7+HCO 1.580E+007 1.760 -1216.0 IC4H8+CH3O2<=>IC4H7+CH3O2H 1.928E+004 2.600 13910.0 IC4H8+HO2<=>IC4H8O+OH 1.290E+012 0.000 13340.0 IC4H7+O2<=>IC3H5CHO+OH 2.470E+013 -0.450 23020.0 IC4H7+O2<=>CH3COCH2+CH2O 7.140E+015 -1.210 21050.0 IC4H7+O2=>C3H4-A+CH2O+OH 7.290E+029 -5.710 21450.0 IC4H7+O<=>IC3H5CHO+H 6.030E+013 0.000 0.0 IC4H7<=>C3H4-A+CH3 1.230E+047 -9.740 74260.0 CH3O2+IC4H7<=>CH3O+IC4H7O 7.000E+012 0.000 -1000.0 IC4H7+HO2<=>IC4H7O+OH 7.000E+012 0.000 -1000.0 C3H5-T+CH2O<=>IC4H7O 1.000E+011 0.000 12600.0 IC4H7O<=>IC4H6OH 1.391E+011 0.000 15600.0 IC4H7O<=>IC3H5CHO+H 5.000E+013 0.000 29100.0 IC4H6OH+H2<=>IC4H7OH+H 2.160E+004 2.380 18990.0 IC4H7OH+O2<=>IC4H6OH+HO2 6.000E+013 0.000 39900.0 IC4H6OH+CH2O<=>IC4H7OH+HCO 6.300E+008 1.900 18190.0 IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 4.700E+002 3.300 19840.0 IC4H6OH+H<=>IC4H7OH 1.000E+014 0.000 0.0 IC4H6OH+H2O2<=>IC4H7OH+HO2 7.830E+005 2.050 13580.0 C3H4-A+CH2OH<=>IC4H6OH 1.000E+011 0.000 9200.0 IC4H7O+O2<=>IC3H5CHO+HO2 3.000E+010 0.000 1649.0 IC4H7O+HO2<=>IC3H5CHO+H2O2 3.000E+011 0.000 0.0 IC4H7O+CH3<=>IC3H5CHO+CH4 2.400E+013 0.000 0.0 IC4H7O+O<=>IC3H5CHO+OH 6.000E+012 0.000 0.0 IC4H7O+OH<=>IC3H5CHO+H2O 1.810E+013 0.000 0.0 IC4H7O+H<=>IC3H5CHO+H2 1.990E+013 0.000 0.0 IC3H5CHO+OH<=>IC3H5CO+H2O 2.690E+010 0.760 -340.0 IC3H5CHO+HO2<=>IC3H5CO+H2O2 1.000E+012 0.000 11920.0 IC3H5CHO+CH3<=>IC3H5CO+CH4 3.980E+012 0.000 8700.0 IC3H5CHO+O<=>IC3H5CO+OH 7.180E+012 0.000 1389.0 IC3H5CHO+O2<=>IC3H5CO+HO2 2.000E+013 0.000 40700.0 IC3H5CHO+H<=>IC3H5CO+H2 2.600E+012 0.000 2600.0 IC3H5CO<=>C3H5-T+CO 1.278E+020 -1.890 34460.0 TC3H6OCHO+OH<=>TC3H6CHO+HO2 2.018E+017 -1.200 21010.0 TC3H6OCHO<=>CH3COCH3+HCO 3.980E+013 0.000 9700.0 IC3H5CHO+H<=>TC3H6CHO 1.300E+013 0.000 1200.0 IC3H6CO+H<=>TC3H6CHO 1.300E+013 0.000 4800.0 TC3H6CHO+H2<=>IC3H7CHO+H 2.160E+005 2.380 18990.0 IC4H7O+OH<=>IC4H7OOH 1.000E+011 0.000 0.0 IC4H7O+H<=>IC4H7OH 4.000E+013 0.000 0.0 IC4H7OH+H<=>IC4H8OH 1.000E+013 0.000 1200.0 IC4H7O+H2<=>IC4H7OH+H 9.050E+006 2.000 17830.0 IC4H7+OH<=>IC4H7OH 3.000E+013 0.000 0.0 IC4H7OH+HCO<=>IC4H7O+CH2O 3.020E+011 0.000 18160.0 TC3H6CHO+CH2O<=>IC3H7CHO+HCO 2.520E+008 1.900 18190.0 TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 4.700E+002 3.300 19840.0 IC3H6CO+OH<=>IC3H7+CO2 1.730E+012 0.000 -1010.0 TC3H6CHO+OH<=>TC3H6OHCHO 5.000E+013 0.000 0.0 TC3H6OH+HCO<=>TC3H6OHCHO 1.810E+013 0.000 0.0 CH3COCH3+H<=>TC3H6OH 8.000E+012 0.000 9500.0 IC3H5OH+H<=>TC3H6OH 6.250E+011 0.510 4020.0 C3H5-T+OH<=>IC3H5OH 5.000E+013 0.000 0.0 TC3H6CHO+O2<=>TC3H6O2CHO 1.990E+017 -2.100 0.0 TC3H6O2CHO<=>IC3H5O2HCHO 6.000E+011 0.000 29880.0 TC3H6O2CHO<=>TC3H6O2HCO 1.000E+011 0.000 25750.0 IC3H5CHO+HO2<=>IC3H5O2HCHO 2.230E+011 0.000 10600.0 TC3H6O2HCO=>CH3COCH3+CO+OH 4.244E+018 -1.430 4800.0 TC3H6OH+O2<=>CH3COCH3+HO2 2.230E+013 0.000 0.0 IC3H6CO+OH<=>TC3H6OH+CO 2.000E+012 0.000 -1010.0 TC3H6CHO+HO2<=>IC3H7CHO+O2 3.675E+012 0.000 1310.0 TC3H6CHO+CH3<=>IC3H5CHO+CH4 3.010E+012 -0.320 -131.0 TC4H8CHO<=>IC3H5CHO+CH3 1.000E+013 0.000 26290.0 TC4H8CHO<=>IC4H8+HCO 8.520E+012 0.000 20090.0 TC4H8CHO+O2<=>O2C4H8CHO 2.000E+012 0.000 0.0 O2C4H8CHO<=>O2HC4H8CO 2.160E+011 0.000 15360.0 IC4H8O2H-T+CO<=>O2HC4H8CO 1.500E+011 0.000 4809.0 IC4H7O+IC4H8<=>IC4H7OH+IC4H7 2.700E+011 0.000 4000.0 IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH 1.446E+013 0.000 0.0 IC4H8+CH2CCH2OH<=>IC4H7+C3H5OH 7.940E+011 0.000 20500.0 CH2CCH2OH+H2O2<=>C3H5OH+HO2 3.010E+009 0.000 2583.0 C3H5OH+OH<=>CH2CCH2OH+H2O 5.060E+012 0.000 5960.0 C3H5OH+H<=>CH2CCH2OH+H2 3.900E+005 2.500 5821.0 C3H5OH+O2<=>CH2CCH2OH+HO2 4.000E+013 0.000 60690.0 C3H5OH+CH3<=>CH2CCH2OH+CH4 2.400E+011 0.000 8030.0 CH2CCH2OH+CH3<=>IC4H7OH 3.000E+013 0.000 0.0 CH2CCH2OH+H<=>C3H5OH 1.000E+014 0.000 0.0 CH2CCH2OH+O2=>CH2OH+CO+CH2O 4.335E+012 0.000 0.0 CH2CCH2OH<=>C2H2+CH2OH 2.163E+040 -8.310 45110.0 C3H4-A+OH<=>CH2CCH2OH 8.500E+012 0.000 2000.0 C3H5-A+C2H2<=>C*CCJC*C 1.000E+012 0.000 6883.4 C3H5-A+C2H3=>C5H6+H+H 1.600E+035 -14.000 61137.7 C3H5-A+C3H3=>C6H6+H+H 5.600E+020 -2.540 1696.9 C3H4-A+C3H3<=>C6H6+H 1.400E+012 0.000 9990.4 C4H6+C2H3=>C6H6+H2+H 5.620E+011 0.000 3240.0 C4H5-N+C2H3<=>C6H6+H2 1.840E-013 7.070 -3611.0 C4H5-2+C2H2<=>C6H6+H 5.000E+014 0.000 25000.0 C4H5-2+C2H4<=>C5H6+CH3 5.000E+014 0.000 25000.0 C4H3-N+C2H2<=>L-C6H4+H 2.500E+014 -0.560 10600.0 C4H3-N+C2H2<=>C6H5 9.600E+070 -17.770 31300.0 C4H3-N+C2H2<=>C-C6H4+H 6.900E+046 -10.010 30100.0 C4H3-I+CH3<=>C5H6 1.000E+012 0.000 0.0 C4H2+C2H<=>C6H2+H 9.600E+013 0.000 0.0 C4H2+C2H<=>C6H3 4.500E+037 -7.680 7100.0 C4H4+C2H<=>L-C6H4+H 1.200E+013 0.000 0.0 !NC5-NC7 MECHANISM! (NC7 WEBSITE)!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! NC5H12<=>C5H11-1+H 1.375E+17 -0.360 1.012E+05 REV/ 3.610E+13 0.000 0.000E+00 / NC5H12<=>C5H11-2+H 3.325E+18 -0.763 9.880E+04 REV/ 3.610E+13 0.000 0.000E+00 / NC5H12<=>C5H11-3+H 1.602E+18 -0.758 9.879E+04 REV/ 3.610E+13 0.000 0.000E+00 / NC5H12<=>CH3+PC4H9 6.101E+22 -1.862 8.943E+04 REV/ 4.000E+12 0.000 -5.960E+02 / NC5H12<=>NC3H7+C2H5 3.082E+24 -2.269 8.844E+04 REV/ 4.000E+12 0.000 -5.960E+02 / NC5H12+H<=>C5H11-1+H2 1.880E+05 2.750 6.280E+03 REV/ 1.972E+01 3.386 8.610E+03 / NC5H12+H<=>C5H11-2+H2 2.600E+06 2.400 4.471E+03 REV/ 1.128E+01 3.439 9.236E+03 / NC5H12+H<=>C5H11-3+H2 1.300E+06 2.400 4.471E+03 REV/ 1.171E+01 3.434 9.244E+03 / NC5H12+OH<=>C5H11-1+H2O 1.054E+10 0.970 1.590E+03 REV/ 1.172E+07 1.500 1.881E+04 / NC5H12+OH<=>C5H11-2+H2O 9.340E+07 1.610 -3.500E+01 REV/ 4.297E+03 2.543 1.962E+04 / NC5H12+OH<=>C5H11-3+H2O 4.670E+07 1.610 -3.500E+01 REV/ 4.459E+03 2.538 1.963E+04 / NC5H12+O<=>C5H11-1+OH 2.092E+06 2.424 4.766E+03 REV/ 1.139E+02 3.041 5.684E+03 / NC5H12+O<=>C5H11-2+OH 1.189E+06 2.439 2.846E+03 REV/ 2.678E+00 3.459 6.199E+03 / NC5H12+O<=>C5H11-3+OH 5.946E+05 2.439 2.846E+03 REV/ 2.779E+00 3.454 6.207E+03 / NC5H12+CH3<=>C5H11-1+CH4 9.040E-01 3.650 7.154E+03 REV/ 8.653E-02 3.840 1.102E+04 / NC5H12+CH3<=>C5H11-2+CH4 1.680E+05 2.133 7.574E+03 REV/ 6.650E+02 2.726 1.388E+04 / NC5H12+CH3<=>C5H11-3+CH4 8.400E+04 2.133 7.574E+03 REV/ 6.901E+02 2.721 1.389E+04 / NC5H12+HO2<=>C5H11-1+H2O2 4.080E+01 3.590 1.716E+04 REV/ 2.477E+00 3.531 3.490E+03 / NC5H12+HO2<=>C5H11-2+H2O2 1.264E+02 3.370 1.372E+04 REV/ 3.173E-01 3.714 2.483E+03 / NC5H12+HO2<=>C5H11-3+H2O2 6.320E+01 3.370 1.372E+04 REV/ 3.293E-01 3.709 2.491E+03 / NC5H12+CH3O2<=>C5H11-1+CH3O2H 4.080E+01 3.590 1.716E+04 REV/ 4.818E+01 3.086 1.895E+03 / NC5H12+CH3O2<=>C5H11-2+CH3O2H 1.264E+02 3.370 1.372E+04 REV/ 6.173E+00 3.269 8.880E+02 / NC5H12+CH3O2<=>C5H11-3+CH3O2H 6.320E+01 3.370 1.372E+04 REV/ 6.406E+00 3.264 8.960E+02 / NC5H12+C2H5<=>C5H11-1+C2H6 1.000E+11 0.000 1.340E+04 REV/ 3.200E+11 0.000 1.230E+04 / NC5H12+C2H5<=>C5H11-2+C2H6 1.000E+11 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / NC5H12+C2H5<=>C5H11-3+C2H6 5.000E+10 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / NC5H12+C2H3<=>C5H11-1+C2H4 1.000E+12 0.000 1.800E+04 REV/ 2.600E+12 0.000 2.540E+04 / NC5H12+C2H3<=>C5H11-2+C2H4 8.000E+11 0.000 1.680E+04 REV/ 2.000E+12 0.000 2.420E+04 / NC5H12+C2H3<=>C5H11-3+C2H4 4.000E+11 0.000 1.680E+04 REV/ 2.000E+12 0.000 2.420E+04 / NC5H12+C5H11-1<=>C5H11-2+NC5H12 1.000E+11 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / NC5H12+C5H11-1<=>C5H11-3+NC5H12 5.000E+10 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / NC5H12+C5H11-2<=>C5H11-3+NC5H12 5.000E+10 0.000 1.230E+04 REV/ 1.000E+11 0.000 1.230E+04 / NC5H12+O2CHO<=>C5H11-1+HO2CHO 1.680E+13 0.000 2.044E+04 REV/ 1.368E+00 3.110 2.295E+03 / NC5H12+O2CHO<=>C5H11-2+HO2CHO 1.120E+13 0.000 1.769E+04 REV/ 4.306E+03 2.130 4.147E+03 / NC5H12+O2CHO<=>C5H11-3+HO2CHO 5.600E+12 0.000 1.769E+04 REV/ 4.318E+03 2.130 4.149E+03 / NC5H12+CH3O<=>C5H11-1+CH3OH 3.000E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / NC5H12+CH3O<=>C5H11-2+CH3OH 2.200E+11 0.000 5.000E+03 REV/ 9.000E+09 0.000 7.200E+03 / NC5H12+CH3O<=>C5H11-3+CH3OH 1.100E+11 0.000 5.000E+03 REV/ 9.000E+09 0.000 7.200E+03 / NC5H12+O2<=>C5H11-1+HO2 4.200E+13 0.000 5.280E+04 REV/ 2.311E+10 0.288 4.460E+02 / NC5H12+O2<=>C5H11-2+HO2 2.800E+13 0.000 5.016E+04 REV/ 6.370E+08 0.691 2.310E+02 / NC5H12+O2<=>C5H11-3+HO2 1.400E+13 0.000 5.016E+04 REV/ 6.611E+08 0.686 2.390E+02 / C5H11-1<=>C2H4+NC3H7 3.205E+12 0.451 2.943E+04 REV/ 8.800E+03 2.480 6.130E+03 / C5H11-1<=>H+C5H10-1 3.354E+11 0.608 3.564E+04 REV/ 2.500E+11 0.510 2.620E+03 / C5H11-1<=>C5H11-2 3.875E+09 0.353 1.976E+04 REV/ 1.602E+08 0.756 2.220E+04 / C5H11-2<=>C3H6+C2H5 1.223E+12 0.635 2.936E+04 REV/ 8.800E+03 2.480 6.130E+03 / C5H11-2<=>C5H10-1+H 2.353E+10 1.011 3.668E+04 REV/ 4.240E+11 0.510 1.230E+03 / C5H11-2<=>C5H10-2+H 3.988E+11 0.410 3.522E+04 REV/ 2.500E+11 0.510 2.620E+03 / C5H11-3<=>C4H8-1+CH3 6.343E+10 1.119 3.046E+04 REV/ 1.760E+04 2.480 6.130E+03 / C5H11-3<=>C5H10-2+H 8.277E+11 0.405 3.523E+04 REV/ 2.500E+11 0.510 2.620E+03 / C5H10-1<=>C2H5+C3H5-A 9.864E+21 -2.086 7.506E+04 REV/ 4.000E+12 0.000 -5.960E+02 / C5H10-1+H<=>C5H91-3+H2 3.376E+05 2.360 2.070E+02 REV/ 3.096E+05 2.530 2.032E+04 / C5H10-1+H<=>C5H91-4+H2 1.300E+06 2.400 4.471E+03 REV/ 2.777E+02 3.170 1.124E+04 / C5H10-1+H<=>C5H91-5+H2 6.650E+05 2.540 6.756E+03 REV/ 2.193E+03 2.960 1.102E+04 / C5H10-1+O<=>C5H91-3+OH 6.600E+05 2.430 1.210E+03 REV/ 2.658E+05 2.600 1.923E+04 / C5H10-1+O<=>C5H91-4+OH 5.510E+05 2.450 2.830E+03 REV/ 5.169E+01 3.220 7.505E+03 / C5H10-1+O<=>C5H91-5+OH 9.800E+05 2.430 4.750E+03 REV/ 1.419E+03 2.850 6.915E+03 / C5H10-1+OH<=>C5H91-3+H2O 2.764E+04 2.640 -1.919E+03 REV/ 1.097E+05 2.810 3.335E+04 / C5H10-1+OH<=>C5H91-4+H2O 4.670E+07 1.610 -3.500E+01 REV/ 4.319E+04 2.380 2.189E+04 / C5H10-1+OH<=>C5H91-5+H2O 5.270E+09 0.970 1.586E+03 REV/ 7.524E+07 1.390 2.100E+04 / C5H10-1+CH3<=>C5H91-3+CH4 3.690E+00 3.310 4.002E+03 REV/ 8.840E+01 3.480 2.459E+04 / C5H10-1+CH3<=>C5H91-4+CH4 1.510E+00 3.460 5.481E+03 REV/ 8.426E-03 4.230 1.273E+04 / C5H10-1+CH3<=>C5H91-5+CH4 4.521E-01 3.650 7.154E+03 REV/ 3.895E-02 4.070 1.189E+04 / C5H10-1+O2<=>C5H91-3+HO2 2.200E+12 0.000 3.722E+04 REV/ 3.665E+10 0.490 -1.520E+02 / C5H10-1+O2<=>C5H91-4+HO2 2.000E+13 0.000 4.964E+04 REV/ 7.760E+07 1.090 -1.072E+03 / C5H10-1+O2<=>C5H91-5+HO2 3.000E+13 0.000 5.229E+04 REV/ 1.797E+09 0.750 -9.320E+02 / C5H10-1+HO2<=>C5H91-3+H2O2 4.820E+03 2.550 1.053E+04 REV/ 1.136E+05 2.390 1.433E+04 / C5H10-1+HO2<=>C5H91-4+H2O2 9.640E+03 2.600 1.391E+04 REV/ 5.292E+01 3.040 4.372E+03 / C5H10-1+HO2<=>C5H91-5+H2O2 2.380E+04 2.550 1.649E+04 REV/ 2.017E+03 2.640 4.446E+03 / C5H10-1+CH3O2<=>C5H91-3+CH3O2H 4.820E+03 2.550 1.053E+04 REV/ 2.366E+05 2.210 1.131E+04 / C5H10-1+CH3O2<=>C5H91-4+CH3O2H 9.640E+03 2.600 1.391E+04 REV/ 1.102E+02 2.860 1.352E+03 / C5H10-1+CH3O2<=>C5H91-5+CH3O2H 2.380E+04 2.550 1.649E+04 REV/ 4.200E+03 2.470 1.426E+03 / C5H10-1+CH3O<=>C5H91-3+CH3OH 4.000E+01 2.900 8.609E+03 REV/ 1.769E+01 3.090 2.699E+04 / C5H10-1+CH3O<=>C5H91-4+CH3OH 1.450E+11 0.000 4.571E+03 REV/ 1.493E+07 0.790 9.611E+03 / C5H10-1+CH3O<=>C5H91-5+CH3OH 2.170E+11 0.000 6.458E+03 REV/ 3.450E+08 0.450 8.988E+03 / C5H10-2+H<=>C5H91-3+H2 1.730E+05 2.500 2.492E+03 REV/ 4.561E+06 2.060 1.975E+04 / C5H10-2+H<=>C5H92-4+H2 3.376E+05 2.360 2.070E+02 REV/ 4.361E+06 2.100 2.033E+04 / C5H10-2+H<=>C5H92-5+H2 6.651E+05 2.540 6.756E+03 REV/ 3.085E+04 2.540 1.103E+04 / C5H10-2+O<=>C5H91-3+OH 4.410E+05 2.420 3.150E+03 REV/ 5.107E+06 1.980 1.831E+04 / C5H10-2+O<=>C5H92-4+OH 9.900E+05 2.430 1.210E+03 REV/ 5.617E+06 2.170 1.924E+04 / C5H10-2+O<=>C5H92-5+OH 9.800E+05 2.430 4.750E+03 REV/ 1.996E+04 2.420 6.931E+03 / C5H10-2+OH<=>C5H91-3+H2O 3.120E+06 2.000 -2.980E+02 REV/ 3.562E+08 1.560 3.211E+04 / C5H10-2+OH<=>C5H92-4+H2O 2.764E+04 2.640 -1.919E+03 REV/ 1.546E+06 2.380 3.336E+04 / C5H10-2+OH<=>C5H92-5+H2O 5.270E+09 0.970 1.586E+03 REV/ 1.058E+09 0.960 2.102E+04 / C5H10-2+CH3<=>C5H91-3+CH4 2.210E+00 3.500 5.675E+03 REV/ 1.522E+03 3.060 2.341E+04 / C5H10-2+CH3<=>C5H92-4+CH4 3.690E+00 3.310 4.002E+03 REV/ 1.245E+03 3.050 2.461E+04 / C5H10-2+CH3<=>C5H92-5+CH4 4.521E-01 3.650 7.154E+03 REV/ 5.478E-01 3.640 1.191E+04 / C5H10-2+O2<=>C5H91-3+HO2 3.300E+12 0.000 3.990E+04 REV/ 1.581E+12 -0.110 -3.260E+02 / C5H10-2+O2<=>C5H92-4+HO2 2.200E+12 0.000 3.722E+04 REV/ 5.163E+11 0.070 -1.360E+02 / C5H10-2+O2<=>C5H92-5+HO2 3.000E+13 0.000 5.229E+04 REV/ 2.528E+10 0.320 -9.160E+02 / C5H10-2+HO2<=>C5H91-3+H2O2 9.639E+03 2.600 1.391E+04 REV/ 6.532E+06 1.840 1.486E+04 / C5H10-2+HO2<=>C5H92-4+H2O2 4.820E+03 2.550 1.053E+04 REV/ 1.600E+06 1.960 1.435E+04 / C5H10-2+HO2<=>C5H92-5+H2O2 2.380E+04 2.550 1.649E+04 REV/ 2.837E+04 2.220 4.462E+03 / C5H10-2+CH3O2<=>C5H91-3+CH3O2H 9.639E+03 2.600 1.391E+04 REV/ 1.360E+07 1.660 1.184E+04 / C5H10-2+CH3O2<=>C5H92-4+CH3O2H 4.820E+03 2.550 1.053E+04 REV/ 3.332E+06 1.790 1.133E+04 / C5H10-2+CH3O2<=>C5H92-5+CH3O2H 2.380E+04 2.550 1.649E+04 REV/ 5.908E+04 2.040 1.442E+03 / C5H10-2+CH3O<=>C5H91-3+CH3OH 9.000E+01 2.950 1.199E+04 REV/ 1.144E+03 2.540 2.751E+04 / C5H10-2+CH3O<=>C5H92-4+CH3OH 4.000E+01 2.900 8.609E+03 REV/ 2.491E+02 2.670 2.701E+04 / C5H10-2+CH3O<=>C5H92-5+CH3OH 2.170E+11 0.000 6.458E+03 REV/ 4.853E+09 0.020 9.004E+03 / C5H91-3+HO2<=>C5H9O1-3+OH 9.640E+12 0.000 0.000E+00 REV/ 6.088E+15 -1.070 1.572E+04 / C5H91-3+CH3O2<=>C5H9O1-3+CH3O 9.640E+12 0.000 0.000E+00 REV/ 5.946E+17 -1.650 2.048E+04 / C5H91-3+C2H5O2<=>C5H9O1-3+C2H5O 9.640E+12 0.000 0.000E+00 REV/ 3.893E+14 -0.720 1.833E+04 / C5H92-4+HO2<=>C5H9O2-4+OH 9.640E+12 0.000 0.000E+00 REV/ 7.027E+15 -1.240 1.589E+04 / C5H92-4+CH3O2<=>C5H9O2-4+CH3O 9.640E+12 0.000 0.000E+00 REV/ 6.863E+17 -1.820 2.065E+04 / C5H92-4+C2H5O2<=>C5H9O2-4+C2H5O 9.640E+12 0.000 0.000E+00 REV/ 4.493E+14 -0.890 1.849E+04 / C5H91-3<=>C4H6+CH3 7.554E+14 -0.520 3.852E+04 REV/ 1.000E+11 0.000 7.800E+03 / C5H91-3<=>C5H81-3+H 4.733E+11 0.636 4.264E+04 REV/ 2.500E+11 0.510 2.620E+03 / C5H91-4<=>C3H6+C2H3 5.814E+11 0.170 3.585E+04 REV/ 1.000E+11 0.000 7.800E+03 / C5H91-5<=>C2H4+C3H5-A 7.157E+16 -1.420 1.775E+04 REV/ 1.000E+11 0.000 7.800E+03 / C5H92-4<=>C5H81-3+H 2.015E+15 -0.340 4.603E+04 REV/ 1.000E+13 0.000 1.200E+03 / C5H92-5<=>C2H4+C3H5-S 8.899E+16 -1.180 4.218E+04 REV/ 2.000E+11 0.000 7.800E+03 / C5H9O1-3<=>C2H3CHO+C2H5 3.131E+19 -1.850 1.067E+04 REV/ 1.000E+11 0.000 9.600E+03 / C5H9O1-3<=>C2H5CHO+C2H3 1.417E+18 -1.560 2.334E+04 REV/ 1.000E+11 0.000 9.600E+03 / C5H81-3+OH<=>CH2O+C4H71-3 1.000E+12 0.000 0.000E+00 REV/ 1.000E+11 0.000 1.500E+04 / C5H81-3+OH<=>C2H3CHO+C2H5 1.000E+12 0.000 0.000E+00 REV/ 1.000E+11 0.000 1.500E+04 / C5H81-3+OH<=>CH3CHO+C3H5-S 1.000E+12 0.000 0.000E+00 REV/ 1.000E+11 0.000 1.500E+04 / C5H9O2-4<=>SC3H5CHO+CH3 5.983E+15 -1.130 9.941E+03 REV/ 1.000E+11 0.000 9.600E+03 / C5H9O2-4<=>CH3CHO+C3H5-S 1.073E+22 -2.660 2.965E+04 REV/ 1.000E+11 0.000 9.600E+03 / C5H10-2<=>CH3+C4H71-3 6.486E+19 -1.367 7.632E+04 REV/ 8.000E+12 0.000 -5.960E+02 / C5H11-1+O2<=>C5H10-1+HO2 8.370E-01 3.590 1.196E+04 REV/ 1.307E+00 3.420 2.781E+04 / C5H11-2+O2<=>C5H10-1+HO2 5.350E-01 3.710 9.322E+03 REV/ 2.021E+01 3.137 2.274E+04 / C5H11-2+O2<=>C5H10-2+HO2 1.070E+00 3.710 9.322E+03 REV/ 1.406E+00 3.738 2.559E+04 / C5H11-3+O2<=>C5H10-2+HO2 2.140E+00 3.710 9.322E+03 REV/ 1.355E+00 3.743 2.558E+04 / C5H11-1+HO2<=>C5H11O-1+OH 9.000E+12 0.000 -1.000E+03 REV/ 1.944E+15 -0.479 2.621E+04 / C5H11-2+HO2<=>C5H11O-2+OH 9.000E+12 0.000 -1.000E+03 REV/ 3.143E+17 -1.132 2.822E+04 / C5H11-3+HO2<=>C5H11O-3+OH 9.000E+12 0.000 -1.000E+03 REV/ 3.019E+17 -1.127 2.821E+04 / C5H11-1+CH3O2<=>C5H11O-1+CH3O 9.000E+12 0.000 -1.000E+03 REV/ 1.216E+14 -0.180 3.045E+04 / C5H11-2+CH3O2<=>C5H11O-2+CH3O 9.000E+12 0.000 -1.000E+03 REV/ 1.966E+16 -0.833 3.246E+04 / C5H11-3+CH3O2<=>C5H11O-3+CH3O 9.000E+12 0.000 -1.000E+03 REV/ 1.889E+16 -0.828 3.245E+04 / C5H11O2-1+NC5H12<=>C5H11O2H-1+C5H11-1 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / C5H11O2-2+NC5H12<=>C5H11O2H-2+C5H11-1 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / C5H11O2-3+NC5H12<=>C5H11O2H-3+C5H11-1 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / C5H11O2-1+NC5H12<=>C5H11O2H-1+C5H11-2 8.064E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / C5H11O2-2+NC5H12<=>C5H11O2H-2+C5H11-2 8.064E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / C5H11O2-3+NC5H12<=>C5H11O2H-3+C5H11-2 8.064E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / C5H11O2-1+NC5H12<=>C5H11O2H-1+C5H11-3 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / C5H11O2-2+NC5H12<=>C5H11O2H-2+C5H11-3 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / C5H11O2-3+NC5H12<=>C5H11O2H-3+C5H11-3 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / C5H11-1+C5H11O2-1<=>C5H11O-1+C5H11O-1 9.000E+12 0.000 -1.000E+03 REV/ 5.940E+13 -0.130 2.991E+04 / C5H11-1+C5H11O2-2<=>C5H11O-1+C5H11O-2 9.000E+12 0.000 -1.000E+03 REV/ 5.285E+13 -0.116 2.960E+04 / C5H11-1+C5H11O2-3<=>C5H11O-1+C5H11O-3 9.000E+12 0.000 -1.000E+03 REV/ 1.053E+14 -0.116 2.960E+04 / C5H11-2+C5H11O2-1<=>C5H11O-2+C5H11O-1 9.000E+12 0.000 -1.000E+03 REV/ 9.604E+15 -0.783 3.192E+04 / C5H11-2+C5H11O2-2<=>C5H11O-2+C5H11O-2 9.000E+12 0.000 -1.000E+03 REV/ 8.544E+15 -0.769 3.162E+04 / C5H11-2+C5H11O2-3<=>C5H11O-2+C5H11O-3 9.000E+12 0.000 -1.000E+03 REV/ 1.703E+16 -0.769 3.162E+04 / C5H11-3+C5H11O2-1<=>C5H11O-3+C5H11O-1 9.000E+12 0.000 -1.000E+03 REV/ 9.225E+15 -0.778 3.192E+04 / C5H11-3+C5H11O2-2<=>C5H11O-3+C5H11O-2 9.000E+12 0.000 -1.000E+03 REV/ 8.206E+15 -0.764 3.161E+04 / C5H11-3+C5H11O2-3<=>C5H11O-3+C5H11O-3 9.000E+12 0.000 -1.000E+03 REV/ 1.636E+16 -0.764 3.161E+04 / C5H11O2-1+C5H11O2-2<=>O2+C5H11O-1+C5H11O-2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / C5H11O2-1+C5H11O2-3<=>O2+C5H11O-1+C5H11O-3 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / C5H11O2-1+CH3O2<=>O2+C5H11O-1+CH3O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / C5H11O2-1+C5H11O2-1<=>O2+C5H11O-1+C5H11O-1 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / H2O2+C5H11O2-1<=>HO2+C5H11O2H-1 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / C5H11O2-1+HO2<=>C5H11O2H-1+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.746E+13 -0.791 3.362E+04 / C5H11O2-2+CH3O2<=>O2+C5H11O-2+CH3O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / C5H11O2-2+C5H11O2-3<=>C5H11O-2+C5H11O-3+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / C5H11O2-2+C5H11O2-2<=>O2+C5H11O-2+C5H11O-2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / H2O2+C5H11O2-2<=>HO2+C5H11O2H-2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / C5H11O2-2+HO2<=>C5H11O2H-2+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.380E+13 -0.812 3.364E+04 / C5H11O2-3+CH3O2<=>O2+C5H11O-3+CH3O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / C5H11O2-3+C5H11O2-3<=>O2+C5H11O-3+C5H11O-3 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / H2O2+C5H11O2-3<=>HO2+C5H11O2H-3 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / C5H11O2-3+HO2<=>C5H11O2H-3+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.380E+13 -0.812 3.364E+04 / C5H11O2H-1<=>C5H11O-1+OH 1.500E+16 0.000 4.250E+04 REV/ 2.927E+07 1.932 -3.022E+03 / C5H11O2H-2<=>C5H11O-2+OH 9.450E+15 0.000 4.160E+04 REV/ 1.403E+07 1.968 -4.252E+03 / C5H11O2H-3<=>C5H11O-3+OH 9.450E+15 0.000 4.160E+04 REV/ 2.797E+07 1.968 -4.252E+03 / C5H11O-1<=>CH2O+PC4H9 5.661E+20 -2.247 2.496E+04 REV/ 6.250E+10 0.000 1.190E+04 / C5H11O-2<=>CH3CHO+NC3H7 1.689E+22 -2.601 1.955E+04 REV/ 7.500E+10 0.000 1.190E+04 / C5H11O-3<=>C2H5+C2H5CHO 1.239E+18 -1.199 1.859E+04 REV/ 8.500E+10 0.000 1.190E+04 / C5H11O2-1<=>C5H11-1+O2 2.338E+20 -1.620 3.583E+04 REV/ 4.520E+12 0.000 0.000E+00 / C5H11O2-2<=>C5H11-2+O2 7.087E+22 -2.287 3.815E+04 REV/ 7.540E+12 0.000 0.000E+00 / C5H11O2-3<=>C5H11-3+O2 3.415E+22 -2.282 3.815E+04 REV/ 7.540E+12 0.000 0.000E+00 / C5H11O2-1<=>C5H10OOH1-2 2.000E+11 0.000 2.685E+04 REV/ 2.083E+10 -0.106 1.385E+04 / C5H11O2-1<=>C5H10OOH1-3 2.500E+10 0.000 2.085E+04 REV/ 2.604E+09 -0.106 7.850E+03 / C5H11O2-1<=>C5H10OOH1-4 3.125E+09 0.000 1.905E+04 REV/ 3.255E+08 -0.106 6.050E+03 / C5H11O2-1<=>C5H10OOH1-5 5.860E+08 0.000 2.555E+04 REV/ 1.379E+09 -0.503 1.009E+04 / C5H11O2-2<=>C5H10OOH2-1 3.000E+11 0.000 2.940E+04 REV/ 7.790E+11 -0.517 1.396E+04 / C5H11O2-2<=>C5H10OOH2-3 2.000E+11 0.000 2.685E+04 REV/ 2.698E+10 -0.140 1.390E+04 / C5H11O2-2<=>C5H10OOH2-4 2.500E+10 0.000 2.085E+04 REV/ 3.372E+09 -0.140 7.900E+03 / C5H11O2-2<=>C5H10OOH2-5 4.688E+09 0.000 2.235E+04 REV/ 1.217E+10 -0.517 6.910E+03 / C5H11O2-3<=>C5H10OOH3-1 7.500E+10 0.000 2.440E+04 REV/ 1.948E+11 -0.517 8.960E+03 / C5H11O2-3<=>C5H10OOH3-2 4.000E+11 0.000 2.685E+04 REV/ 5.396E+10 -0.140 1.390E+04 / C5H11O2-1<=>C5H10-1+HO2 5.044E+38 -8.110 4.049E+04 REV/ 1.523E+31 -6.660 2.051E+04 / C5H11O2-2<=>C5H10-1+HO2 5.075E+42 -9.410 4.149E+04 REV/ 2.039E+34 -7.696 1.675E+04 / C5H11O2-2<=>C5H10-2+HO2 5.044E+38 -8.110 4.049E+04 REV/ 7.050E+28 -5.795 1.860E+04 / C5H11O2-3<=>C5H10-2+HO2 1.009E+39 -8.110 4.049E+04 REV/ 1.410E+29 -5.795 1.860E+04 / C5H10OOH1-2<=>C5H10O1-2+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH1-3<=>C5H10O1-3+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH1-4<=>C5H10O1-4+OH 9.375E+09 0.000 6.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH1-5<=>C5H10O1-5+OH 1.172E+09 0.000 1.800E+03 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH2-1<=>C5H10O1-2+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH2-3<=>C5H10O2-3+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH2-4<=>C5H10O2-4+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH2-5<=>C5H10O1-4+OH 9.375E+09 0.000 6.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH3-2<=>C5H10O2-3+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH3-1<=>C5H10O1-3+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-2+OH<=>CH2CO+NC3H7+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-3+OH<=>C2H4+C2H5CO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-4+OH<=>CH3COCH2+C2H4+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-5+OH<=>CH2CH2CHO+C2H4+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O2-3+OH<=>CH3CHCO+C2H5+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O2-4+OH<=>CH3CO+C3H6+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-2+OH<=>C2H3CHO+C2H5+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-3+OH<=>HCO+C4H8-1+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-4+OH<=>CH2CHO+C3H6+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-5+OH<=>CH2O+C4H71-3+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O2-3+OH<=>C2H3COCH3+CH3+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O2-4+OH<=>CH3CHO+C3H5-S+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-2+HO2<=>CH2CO+NC3H7+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-3+HO2<=>C2H4+C2H5CO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-4+HO2<=>CH3COCH2+C2H4+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-5+HO2<=>CH2CH2CHO+C2H4+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O2-3+HO2<=>CH3CHCO+C2H5+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O2-4+HO2<=>CH3CO+C3H6+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-2+HO2<=>C2H3CHO+C2H5+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-3+HO2<=>HCO+C4H8-1+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-4+HO2<=>CH2CHO+C3H6+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O1-5+HO2<=>CH2O+C4H71-3+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O2-3+HO2<=>C2H3COCH3+CH3+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10O2-4+HO2<=>CH3CHO+C3H5-S+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH1-2<=>C5H10-1+HO2 3.449E+17 -1.556 1.798E+04 REV/ 1.000E+11 0.000 1.100E+04 / C5H10OOH2-1<=>C5H10-1+HO2 6.462E+19 -2.231 2.105E+04 REV/ 1.000E+11 0.000 1.175E+04 / C5H10OOH2-3<=>C5H10-2+HO2 9.651E+19 -2.455 2.068E+04 REV/ 1.000E+11 0.000 1.175E+04 / C5H10OOH3-2<=>C5H10-2+HO2 9.651E+19 -2.455 2.068E+04 REV/ 1.000E+11 0.000 1.175E+04 / C5H10OOH1-3<=>OH+CH2O+C4H8-1 8.283E+13 -0.170 3.009E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH2-4<=>OH+CH3CHO+C3H6 8.312E+17 -1.400 2.717E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH3-1<=>OH+C2H5CHO+C2H4 3.096E+18 -1.730 2.682E+04 REV/ 0.000E+00 0.000 0.000E+00 / C5H10OOH1-2O2<=>C5H10OOH1-2+O2 8.039E+22 -2.295 3.797E+04 REV/ 7.540E+12 0.000 0.000E+00 / C5H10OOH1-3O2<=>C5H10OOH1-3+O2 8.039E+22 -2.295 3.797E+04 REV/ 7.540E+12 0.000 0.000E+00 / C5H10OOH1-4O2<=>C5H10OOH1-4+O2 8.039E+22 -2.295 3.797E+04 REV/ 7.540E+12 0.000 0.000E+00 / C5H10OOH1-5O2<=>C5H10OOH1-5+O2 2.777E+20 -1.623 3.569E+04 REV/ 4.520E+12 0.000 0.000E+00 / C5H10OOH2-1O2<=>C5H10OOH2-1+O2 2.572E+20 -1.620 3.565E+04 REV/ 4.520E+12 0.000 0.000E+00 / C5H10OOH2-3O2<=>C5H10OOH2-3+O2 7.251E+22 -2.290 3.791E+04 REV/ 7.540E+12 0.000 0.000E+00 / C5H10OOH2-4O2<=>C5H10OOH2-4+O2 7.251E+22 -2.290 3.791E+04 REV/ 7.540E+12 0.000 0.000E+00 / C5H10OOH2-5O2<=>C5H10OOH2-5+O2 2.572E+20 -1.620 3.565E+04 REV/ 4.520E+12 0.000 0.000E+00 / C5H10OOH3-1O2<=>C5H10OOH3-1+O2 2.572E+20 -1.620 3.565E+04 REV/ 4.520E+12 0.000 0.000E+00 / C5H10OOH3-2O2<=>C5H10OOH3-2+O2 7.251E+22 -2.290 3.791E+04 REV/ 7.540E+12 0.000 0.000E+00 / C5H10OOH1-2O2<=>NC5KET12+OH 2.000E+11 0.000 2.640E+04 REV/ 2.780E+04 1.354 4.895E+04 / C5H10OOH1-3O2<=>NC5KET13+OH 2.500E+10 0.000 2.140E+04 REV/ 1.109E+03 1.533 4.474E+04 / C5H10OOH1-4O2<=>NC5KET14+OH 3.125E+09 0.000 1.935E+04 REV/ 1.386E+02 1.533 4.269E+04 / C5H10OOH1-5O2<=>NC5KET15+OH 3.907E+08 0.000 2.255E+04 REV/ 2.011E+01 1.504 4.588E+04 / C5H10OOH2-1O2<=>NC5KET21+OH 1.000E+11 0.000 2.385E+04 REV/ 2.785E+02 1.883 5.005E+04 / C5H10OOH2-3O2<=>NC5KET23+OH 1.000E+11 0.000 2.385E+04 REV/ 1.346E+03 1.773 4.912E+04 / C5H10OOH2-4O2<=>NC5KET24+OH 1.250E+10 0.000 1.785E+04 REV/ 5.624E+01 1.946 4.391E+04 / C5H10OOH2-5O2<=>NC5KET25+OH 1.563E+09 0.000 1.605E+04 REV/ 9.716E+00 1.893 4.212E+04 / C5H10OOH3-1O2<=>NC5KET31+OH 1.250E+10 0.000 1.785E+04 REV/ 6.548E+01 1.882 4.422E+04 / C5H10OOH3-2O2<=>NC5KET32+OH 1.000E+11 0.000 2.385E+04 REV/ 9.884E+02 1.781 4.939E+04 / NC5KET12<=>NC3H7CHO+HCO+OH 1.050E+16 0.000 4.160E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC5KET13<=>C2H5CHO+CH2CHO+OH 1.050E+16 0.000 4.160E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC5KET14<=>CH3CHO+CH2CH2CHO+OH 1.050E+16 0.000 4.160E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC5KET15<=>CH2O+C3H6CHO-1+OH 1.500E+16 0.000 4.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC5KET21<=>CH2O+NC3H7CO+OH 1.500E+16 0.000 4.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC5KET23<=>C2H5CHO+CH3CO+OH 1.500E+16 0.000 4.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC5KET24<=>CH3CHO+CH3COCH2+OH 1.500E+16 0.000 4.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC5KET25<=>CH2O+CH2CH2COCH3+OH 1.500E+16 0.000 4.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC5KET31<=>CH2O+C2H5COCH2+OH 1.500E+16 0.000 4.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC5KET32<=>CH3CHO+C2H5CO+OH 1.050E+16 0.000 4.160E+04 REV/ 0.000E+00 0.000 0.000E+00 / !C5H10OH-1<=>C5H10-1+OH 1.500E+13 0.000 2.583E+04 !REV/ 4.750E+12 0.000 -7.820E+02 / !C5H10OH-2<=>C5H10-2+OH 1.500E+13 0.000 2.583E+04 !REV/ 4.750E+12 0.000 -7.820E+02 / !O2C5H10OH-1<=>C5H10OH-1+O2 1.058E+21 -1.840 3.775E+04 !REV/ 2.000E+12 0.000 0.000E+00 / !O2C5H10OH-1<=>NC3H7CHO+CH2O+OH 2.500E+10 0.000 1.886E+04 !REV/ 0.000E+00 0.000 0.000E+00 / !O2C5H10OH-2<=>C5H10OH-2+O2 3.385E+21 -2.010 3.787E+04 !REV/ 2.000E+12 0.000 0.000E+00 / !O2C5H10OH-2<=>C2H5CHO+CH3CHO+OH 2.500E+10 0.000 1.886E+04 !REV/ 0.000E+00 0.000 0.000E+00 / !PENTENE WEBSITE C5H10-1+OH<=>C5H10OH-1 1.000E+13 0.00 0.0000+03 C5H10OH-1+O2<=>O2C5H10OH-1 .600E+13 0.00 .0 O2C5H10OH-1<=>NC3H7CHO+CH2O+OH 2.00E+12 0.00 2.680E+04 C5H10-2+OH<=>C5H10OH-2 1.000E+13 0.00 0.0000+03 C5H10OH-2+O2<=>O2C5H10OH-2 .600E+13 0.00 .0 O2C5H10OH-2<=>C2H5CHO+CH3CHO+OH 2.00E+12 0.00 2.680E+04 ! ! NC6H14<=>C5H11-1+CH3 1.608E+22 -1.61 8.935E+04 REV/ 4.000E+12 0.00 -5.960E+02 / NC6H14<=>NC3H7+NC3H7 2.169E+24 -2.19 8.784E+04 REV/ 4.000E+12 0.00 -5.960E+02 / NC6H14<=>PC4H9+C2H5 1.617E+24 -2.21 8.858E+04 REV/ 4.000E+12 0.00 -5.960E+02 / NC6H14<=>C6H13-1+H 1.356E+17 -0.36 1.012E+05 REV/ 3.610E+13 0.00 0.000E+00 / NC6H14<=>C6H13-2+H 2.088E+18 -0.70 9.871E+04 REV/ 3.610E+13 0.00 0.000E+00 / NC6H14<=>C6H13-3+H 2.088E+18 -0.70 9.871E+04 REV/ 3.610E+13 0.00 0.000E+00 / NC6H14+H<=>C6H13-1+H2 1.880E+05 2.75 6.280E+03 REV/ 1.998E+01 3.38 8.615E+03 / NC6H14+H<=>C6H13-2+H2 2.600E+06 2.40 4.471E+03 REV/ 1.795E+01 3.38 9.318E+03 / NC6H14+H<=>C6H13-3+H2 2.600E+06 2.40 4.471E+03 REV/ 1.795E+01 3.38 9.318E+03 / NC6H14+O<=>C6H13-1+OH 2.092E+06 2.42 4.766E+03 REV/ 1.167E+02 3.04 5.689E+03 / NC6H14+O<=>C6H13-2+OH 1.189E+06 2.44 2.846E+03 REV/ 4.308E+00 3.40 6.281E+03 / NC6H14+O<=>C6H13-3+OH 1.189E+06 2.44 2.846E+03 REV/ 4.308E+00 3.40 6.281E+03 / NC6H14+OH<=>C6H13-1+H2O 2.570E+07 1.80 9.540E+02 REV/ 2.906E+04 2.33 1.818E+04 / NC6H14+OH<=>C6H13-2+H2O 4.900E+06 2.00 -5.960E+02 REV/ 3.599E+02 2.87 1.914E+04 / NC6H14+OH<=>C6H13-3+H2O 4.900E+06 2.00 -5.960E+02 REV/ 3.599E+02 2.87 1.914E+04 / NC6H14+CH3<=>C6H13-1+CH4 9.040E-01 3.65 7.154E+03 REV/ 8.770E-02 3.84 1.103E+04 / NC6H14+CH3<=>C6H13-3+CH4 1.680E+05 2.13 7.574E+03 REV/ 1.058E+03 2.67 1.396E+04 / NC6H14+CH3<=>C6H13-2+CH4 1.680E+05 2.13 7.574E+03 REV/ 1.058E+03 2.67 1.396E+04 / ! ! ! NC6H14+HO2<=>C6H13-1+H2O2 4.080E+01 3.59 1.716E+04 !REV/ 4.983E+03 2.44 3.025E+03 / NC6H14+HO2<=>C6H13-2+H2O2 1.264E+02 3.37 1.372E+04 REV/ 4.699E+02 2.78 3.709E+03 / NC6H14+HO2<=>C6H13-3+H2O2 1.264E+02 3.37 1.372E+04 REV/ 4.699E+02 2.78 3.709E+03 / ! ! ! NC6H14+CH3O<=>C6H13-1+CH3OH 3.160E+11 0.00 7.000E+03 REV/ 1.200E+10 0.00 9.200E+03 / NC6H14+CH3O<=>C6H13-2+CH3OH 2.190E+11 0.00 5.000E+03 REV/ 8.910E+09 0.00 7.200E+03 / NC6H14+CH3O<=>C6H13-3+CH3OH 2.190E+11 0.00 5.000E+03 REV/ 8.910E+09 0.00 7.200E+03 / NC6H14+O2<=>C6H13-1+HO2 4.200E+13 0.00 5.280E+04 REV/ 2.342E+10 0.29 4.510E+02 / NC6H14+O2<=>C6H13-2+HO2 2.800E+13 0.00 5.016E+04 REV/ 1.014E+09 0.63 3.130E+02 / NC6H14+O2<=>C6H13-3+HO2 2.800E+13 0.00 5.016E+04 REV/ 1.014E+09 0.63 3.130E+02 / NC6H14+C2H5<=>C6H13-1+C2H6 1.000E+11 0.00 1.340E+04 REV/ 3.240E+11 0.00 1.230E+04 / NC6H14+C2H5<=>C6H13-2+C2H6 1.000E+11 0.00 1.040E+04 REV/ 1.000E+11 0.00 1.290E+04 / NC6H14+C2H5<=>C6H13-3+C2H6 1.000E+11 0.00 1.040E+04 REV/ 1.000E+11 0.00 1.290E+04 / NC6H14+C2H3<=>C6H13-1+C2H4 1.000E+12 0.00 1.800E+04 REV/ 2.570E+12 0.00 2.540E+04 / NC6H14+C2H3<=>C6H13-2+C2H4 8.000E+11 0.00 1.680E+04 REV/ 2.000E+12 0.00 2.420E+04 / NC6H14+C2H3<=>C6H13-3+C2H4 8.000E+11 0.00 1.680E+04 REV/ 2.000E+12 0.00 2.420E+04 / ! ! ! NC6H14+CH3O2<=>C6H13-1+CH3O2H 1.386E+00 3.97 1.828E+04 !REV/ 9.695E+04 2.00 1.430E+03 / NC6H14+CH3O2<=>C6H13-2+CH3O2H 2.037E+01 3.58 1.481E+04 !REV/ 9.141E+03 2.34 2.114E+03 / NC6H14+CH3O2<=>C6H13-3+CH3O2H 2.037E+01 3.58 1.481E+04 !REV/ 9.141E+03 2.34 2.114E+03 / ! ! ! NC6H14+O2CHO<=>C6H13-1+HO2CHO 1.680E+13 0.00 2.044E+04 REV/ 5.692E+02 2.30 3.060E+03 / NC6H14+O2CHO<=>C6H13-2+HO2CHO 1.120E+13 0.00 1.769E+04 REV/ 2.464E+01 2.64 2.823E+03 / NC6H14+O2CHO<=>C6H13-3+HO2CHO 1.120E+13 0.00 1.769E+04 REV/ 2.464E+01 2.64 2.823E+03 / C6H13O2-1+NC6H14<=>C6H13O2H-1+C6H13-1 1.210E+13 0.00 2.043E+04 REV/ 1.440E+10 0.00 1.500E+04 / C6H13O2-2+NC6H14<=>C6H13O2H-2+C6H13-1 1.210E+13 0.00 2.043E+04 REV/ 1.440E+10 0.00 1.500E+04 / C6H13O2-3+NC6H14<=>C6H13O2H-3+C6H13-1 1.210E+13 0.00 2.043E+04 REV/ 1.440E+10 0.00 1.500E+04 / C6H13O2-1+NC6H14<=>C6H13O2H-1+C6H13-2 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / C6H13O2-2+NC6H14<=>C6H13O2H-2+C6H13-2 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / C6H13O2-3+NC6H14<=>C6H13O2H-3+C6H13-2 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / C6H13O2-1+NC6H14<=>C6H13O2H-1+C6H13-3 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / C6H13O2-2+NC6H14<=>C6H13O2H-2+C6H13-3 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / C6H13O2-3+NC6H14<=>C6H13O2H-3+C6H13-3 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC6H14+C6H13-1<=>NC6H14+C6H13-2 1.000E+11 0.00 1.040E+04 REV/ 1.500E+11 0.00 1.230E+04 / NC6H14+C6H13-1<=>NC6H14+C6H13-3 1.000E+11 0.00 1.040E+04 REV/ 1.500E+11 0.00 1.230E+04 / NC6H14+C6H13-2<=>NC6H14+C6H13-3 1.000E+11 0.00 1.040E+04 REV/ 1.000E+11 0.00 1.040E+04 / C6H13-1+HO2<=>C6H13O-1+OH 7.000E+12 0.00 -1.000E+03 REV/ 3.266E+15 -0.56 2.615E+04 / C6H13-2+HO2<=>C6H13O-2+OH 7.000E+12 0.00 -1.000E+03 REV/ 3.073E+17 -1.15 2.807E+04 / C6H13-3+HO2<=>C6H13O-3+OH 7.000E+12 0.00 -1.000E+03 REV/ 3.073E+17 -1.15 2.807E+04 / C6H13-1+CH3O2<=>C6H13O-1+CH3O 7.000E+12 0.00 -1.000E+03 REV/ 2.043E+14 -0.26 3.039E+04 / C6H13-2+CH3O2<=>C6H13O-2+CH3O 7.000E+12 0.00 -1.000E+03 REV/ 1.922E+16 -0.85 3.231E+04 / C6H13-3+CH3O2<=>C6H13O-3+CH3O 7.000E+12 0.00 -1.000E+03 REV/ 1.922E+16 -0.85 3.231E+04 / C6H13-1+O2<=>C6H12-1+HO2 3.000E-19 0.00 3.000E+03 REV/ 2.000E-19 0.00 1.750E+04 / C6H13-2+O2<=>C6H12-1+HO2 4.500E-19 0.00 5.020E+03 REV/ 2.000E-19 0.00 1.750E+04 / C6H13-2+O2<=>C6H12-2+HO2 3.000E-19 0.00 3.000E+03 REV/ 2.000E-19 0.00 1.750E+04 / C6H13-3+O2<=>C6H12-2+HO2 3.000E-19 0.00 3.000E+03 REV/ 2.000E-19 0.00 1.750E+04 / C6H13-3+O2<=>C6H12-3+HO2 3.000E-19 0.00 3.000E+03 REV/ 2.000E-19 0.00 1.750E+04 / C6H13-1<=>C2H4+PC4H9 6.391E+19 -1.97 3.064E+04 REV/ 3.300E+11 0.00 7.200E+03 / C6H13-1<=>C6H12-1+H 9.621E+13 -0.26 3.600E+04 REV/ 1.000E+13 0.00 2.900E+03 / C6H13-2<=>C3H6+NC3H7 1.827E+19 -1.80 3.017E+04 REV/ 1.500E+11 0.00 7.200E+03 / C6H13-2<=>C6H12-1+H 6.248E+12 0.09 3.682E+04 REV/ 1.000E+13 0.00 1.200E+03 / C6H13-2<=>C6H12-2+H 1.271E+13 -0.09 3.565E+04 REV/ 1.000E+13 0.00 2.900E+03 / C6H13-3<=>C4H8-1+C2H5 1.202E+19 -1.76 3.045E+04 REV/ 1.500E+11 0.00 7.200E+03 / C6H13-3<=>C5H10-1+CH3 1.671E+16 -0.93 3.148E+04 REV/ 1.500E+11 0.00 7.200E+03 / C6H13-3<=>C6H12-2+H 1.271E+13 -0.09 3.565E+04 REV/ 1.000E+13 0.00 2.900E+03 / C6H13-3<=>C6H12-3+H 4.659E+12 -0.02 3.574E+04 REV/ 1.000E+13 0.00 2.900E+03 / C6H13-1<=>C6H13-2 5.478E+08 1.62 3.876E+04 REV/ 3.558E+07 1.97 4.127E+04 / C6H13-1<=>C6H13-3 1.495E+09 0.97 3.376E+04 REV/ 9.709E+07 1.31 3.627E+04 / ! ! !HEXENES ! !MOLECULAR REACTIONS ! O2+C6H12-1=>CH2O+NC4H9CHO .1000E+15 .000 37000.0 C6H12-1<=>C3H6+C3H6 4.000E+12 0.00 5.800E+04 ! RETROENE ! !INITIATIONS ! C6H12-1<=>NC3H7+C3H5-A 1.000E+16 0.00 7.100E+04 C6H12-2<=>C2H5+C4H71-3 1.000E+16 0.00 7.100E+04 C6H12-3<=>CH3+C5H91-3 3.000E+16 0.00 7.200E+04 ! ! C6H111-3+H<=>C6H12-1 1.000E+14 0.00 0.000E+00 C5H91-5+CH3<=>C6H12-1 1.000E+13 0.00 0.000E+00 PC4H9+C2H3<=>C6H12-1 1.000E+13 0.00 0.000E+00 !!1988TS-887 C4H71-4+C2H5<=>C6H12-1 8.000E+12 0.00 0.000E+00 ! ! C6H111-3+H<=>C6H12-2 1.000E+14 0.00 0.000E+00 C6H112-4+H<=>C6H12-2 1.000E+14 0.00 0.000E+00 C5H92-5+CH3<=>C6H12-2 1.000E+13 0.00 0.000E+00 NC3H7+C3H5-T<=>C6H12-2 1.000E+13 0.00 0.000E+00 ! ! C6H112-4+H<=>C6H12-3 1.000E+14 0.00 0.000E+00 C4H71-1+C2H5<=>C6H12-3 1.000E+13 0.00 0.000E+00 ! ! !OTHER REACTIONS ! C6H12-1+OH=>PC4H9+CH3CHO 1.00E+11 0.00 -2.000E+03 C6H12-2+OH=>CH3+NC4H9CHO 0.50E+11 0.00 -2.000E+03 C6H12-2+OH=>C2H5CHO+NC3H7 0.50E+11 0.00 -2.000E+03 C6H12-3+OH=>PC4H9+CH3CHO 1.000E+11 0.00 -4.000E+03 ! ! C5H10-1+OH<=>NC3H7+CH3CHO 1.00E+11 0.00 -2.000E+03 C5H10-2+OH<=>CH3+NC3H7CHO 1.00E+11 0.00 -2.000E+03 ! ! C6H12-1+O<=>C5H11-1+HCO 1.000E+11 0.00 -1.050E+03 C6H12-2+O<=>PC4H9+CH3CO 1.000E+11 0.00 -1.050E+03 ! ! !ABSTRACTIONS ! C6H12-1+H<=>C6H111-3+H2 3.376E+05 2.36 2.070E+02 C6H12-1+H<=>C6H111-4+H2 1.300E+06 2.40 4.471E+03 C6H12-1+H<=>C6H111-5+H2 1.300E+06 2.40 4.471E+03 C6H12-1+H<=>C6H111-6+H2 6.650E+05 2.54 6.756E+03 ! ! C6H12-1+OH<=>C6H111-3+H2O 2.764E+04 2.64 -1.919E+03 C6H12-1+OH<=>C6H111-4+H2O 4.670E+07 1.61 -3.500E+01 C6H12-1+OH<=>C6H111-5+H2O 4.670E+07 1.61 -3.500E+01 C6H12-1+OH<=>C6H111-6+H2O 5.270E+09 0.97 1.586E+03 C6H12-1+CH3<=>C6H111-3+CH4 3.690E+00 3.31 4.002E+03 C6H12-1+CH3<=>C6H111-4+CH4 1.510E+00 3.46 5.481E+03 C6H12-1+CH3<=>C6H111-5+CH4 1.510E+00 3.46 5.481E+03 C6H12-1+CH3<=>C6H111-6+CH4 4.521E-01 3.65 7.154E+03 ! ! ! C6H12-1+HO2<=>C6H111-3+H2O2 9.640E+03 2.55 1.053E+04 C6H12-1+HO2<=>C6H111-4+H2O2 1.264E+02 3.37 1.372E+04 C6H12-1+HO2<=>C6H111-5+H2O2 1.264E+02 3.37 1.372E+04 C6H12-1+HO2<=>C6H111-6+H2O2 4.080E+01 3.59 1.716E+04 ! ! C6H12-1+CH3O2<=>C6H111-3+CH3O2H 4.820E+03 2.55 1.053E+04 C6H12-1+CH3O2<=>C6H111-4+CH3O2H 2.037E+01 3.58 1.481E+04 C6H12-1+CH3O2<=>C6H111-5+CH3O2H 2.037E+01 3.58 1.481E+04 C6H12-1+CH3O2<=>C6H111-6+CH3O2H 1.386E+00 3.97 1.828E+04 ! C6H12-1+CH3O<=>C6H111-3+CH3OH 4.000E+01 2.90 8.609E+03 C6H12-1+CH3O<=>C6H111-4+CH3OH 1.450E+11 0.00 4.571E+03 C6H12-1+CH3O<=>C6H111-5+CH3OH 1.450E+11 0.00 4.571E+03 C6H12-1+CH3O<=>C6H111-6+CH3OH 2.170E+11 0.00 6.458E+03 C6H12-2+H<=>C6H111-3+H2 1.730E+05 2.50 2.492E+03 C6H12-2+H<=>C6H112-4+H2 3.376E+05 2.36 2.070E+02 C6H12-2+H<=>C6H112-5+H2 1.300E+06 2.40 4.471E+03 C6H12-2+H<=>C6H112-6+H2 6.651E+05 2.54 6.756E+03 ! ! C6H12-2+OH<=>C6H111-3+H2O 3.120E+06 2.00 -12.980E+02 C6H12-2+OH<=>C6H112-4+H2O 2.764E+04 2.64 -1.919E+03 C6H12-2+OH<=>C6H112-5+H2O 4.670E+07 1.61 -3.500E+01 C6H12-2+OH<=>C6H112-6+H2O 5.270E+09 0.97 1.586E+03 ! ! C6H12-2+CH3<=>C6H111-3+CH4 2.210E+00 3.50 5.675E+03 C6H12-2+CH3<=>C6H112-4+CH4 3.690E+00 3.31 4.002E+03 C6H12-2+CH3<=>C6H112-5+CH4 1.510E+00 3.46 5.481E+03 C6H12-2+CH3<=>C6H112-6+CH4 4.521E-01 3.65 7.154E+03 ! ! C6H12-2+HO2<=>C6H111-3+H2O2 2.700E+04 2.500 1.234E+04 C6H12-2+HO2<=>C6H112-4+H2O2 9.640E+03 2.55 1.053E+04 C6H12-2+HO2<=>C6H112-5+H2O2 1.264E+02 3.37 1.372E+04 C6H12-2+HO2<=>C6H112-6+H2O2 4.080E+01 3.59 1.716E+04 ! ! ! C6H12-2+CH3O2<=>C6H111-3+CH3O2H 9.639E+03 2.60 1.391E+04 C6H12-2+CH3O2<=>C6H112-4+CH3O2H 4.820E+03 2.55 1.053E+04 C6H12-2+CH3O2<=>C6H112-5+CH3O2H 2.037E+01 3.58 1.481E+04 C6H12-2+CH3O2<=>C6H112-6+CH3O2H 1.386E+00 3.97 1.828E+04 ! ! ! C6H12-2+CH3O<=>C6H111-3+CH3OH 9.000E+01 2.95 1.199E+04 C6H12-2+CH3O<=>C6H112-4+CH3OH 4.000E+01 2.90 8.609E+03 C6H12-2+CH3O<=>C6H112-5+CH3OH 1.450E+11 0.00 4.571E+03 C6H12-2+CH3O<=>C6H112-6+CH3OH 2.170E+11 0.00 6.458E+03 ! ! ! C6H12-3+H<=>C6H113-1+H2 1.330E+06 2.54 6.756E+03 C6H12-3+H<=>C6H112-4+H2 6.752E+05 2.36 2.070E+02 ! C6H12-3+OH<=>C6H113-1+H2O 10.540E+09 0.97 1.586E+03 C6H12-3+OH<=>C6H112-4+H2O 5.528E+04 2.64 -1.919E+03 ! C6H12-3+CH3<=>C6H113-1+CH4 9.042E-01 3.65 7.154E+03 C6H12-3+CH3<=>C6H112-4+CH4 7.380E+00 3.31 4.002E+03 ! C6H12-3+HO2<=>C6H113-1+H2O2 9.520E+04 2.55 1.649E+04 C6H12-3+HO2<=>C6H112-4+H2O2 19.280E+03 2.55 1.053E+04 ! C6H12-3+CH3O2<=>C6H113-1+CH3O2H 2.772E+00 3.97 1.828E+04 C6H12-3+CH3O2<=>C6H112-4+CH3O2H 9.640E+03 2.55 1.053E+04 ! C6H12-3+CH3O<=>C6H113-1+CH3OH 4.340E+11 0.00 6.458E+03 C6H12-3+CH3O<=>C6H112-4+CH3OH 8.000E+01 2.90 8.609E+03 ! ! C6H111-3+HO2<=>C6H11O1-3+OH 9.640E+12 0.00 0.000E+00 C6H111-3+CH3O2<=>C6H11O1-3+CH3O 9.640E+12 0.00 0.000E+00 C6H111-3+C2H5O2<=>C6H11O1-3+C2H5O 9.640E+12 0.00 0.000E+00 ! C6H112-4+HO2<=>C6H11O2-4+OH 9.640E+12 0.00 0.000E+00 C6H112-4+CH3O2<=>C6H11O2-4+CH3O 9.640E+12 0.00 0.000E+00 C6H112-4+C2H5O2<=>C6H11O2-4+C2H5O 9.640E+12 0.00 0.000E+00 ! ! ! !ABSTRACTION REACTIONS (ADDED) ! C6H12-1+O2<=>C6H111-3+HO2 2.200E+12 0.00 3.722E+04 ! C6H12-1+O2<=>C6H111-4+HO2 2.800E+13 0.00 5.015E+04 C6H12-1+O2<=>C6H111-5+HO2 2.800E+13 0.00 5.015E+04 C6H12-1+O2<=>C6H111-6+HO2 4.200E+13 0.00 5.280E+04 ! C6H12-1+O<=>C6H111-3+OH 6.600E+05 2.43 1.210E+03 C6H12-1+O<=>C6H111-4+OH 5.510E+05 2.45 2.830E+03 C6H12-1+O<=>C6H111-5+OH 5.510E+05 2.45 2.830E+03 C6H12-1+O<=>C6H111-6+OH 9.800E+05 2.43 4.750E+03 ! ! C6H12-2+O2<=>C6H111-3+HO2 5.500E+12 0.00 3.990E+04 C6H12-2+O2<=>C6H112-4+HO2 2.200E+12 0.00 3.722E+04 C6H12-2+O2<=>C6H112-5+HO2 2.800E+13 0.00 5.015E+04 C6H12-2+O2<=>C6H112-6+HO2 4.200E+13 0.00 5.280E+04 ! C6H12-2+O<=>C6H111-3+OH 4.410E+05 2.42 3.150E+03 C6H12-2+O<=>C6H112-4+OH 6.600E+05 2.43 1.210E+03 C6H12-2+O<=>C6H112-5+OH 5.510E+05 2.45 2.830E+03 C6H12-2+O<=>C6H112-6+OH 9.800E+05 2.43 4.750E+03 ! ! C6H12-3+O2<=>C6H112-4+HO2 4.400E+12 0.00 3.722E+04 C6H12-3+O2<=>C6H113-1+HO2 4.200E+13 0.00 5.280E+04 ! C6H12-3+O<=>C6H112-4+OH 1.320E+06 2.43 1.210E+03 C6H12-3+O<=>C6H113-1+OH 1.960E+06 2.43 4.750E+03 ! ! !BETA-DECOMPOSITION ! C2H5+C4H6=C6H111-3 8.500E+10 0.000 8300.0 CH3+C5H81-4=C6H111-4 1.000E+11 0.000 7800.0 C3H5-A+C3H6=C6H111-5 4.000E+11 0.000 16900.0 !MM 1996B-R/M-R829-847 !!!! X2 -1000 C4H71-4+C2H4=C6H111-6 8.500E+10 0.000 8300.0 !1.000E+11 0.000 8200.0 CH3+C5H81-3=C6H112-4 1.000E+11 0.000 7800.0 !6.000E+10 0.000 7500.0 !MM 1988PER/RIC621 C3H5-T+C3H6=C6H112-5 6.300E+11 0.000 3100.0 C4H71-3+C2H4=C6H112-6 4.000E+11 0.000 16900.0 !4.000E+11 0.000 13050.0 !MM 2004S-E/REY426-444 C4H71-1+C2H4=C6H113-1 6.300E+11 0.000 3100.0 ! ! !ISOMERIZATION ! C6H111-6<=>C6H111-3 1.00E12 0.0 2.98E04 !!1995HAN/WAL1431-1438 ! ! C6H111-6<=>C6H111-4 3.80E+10 0.670 3.600E+04 C6H111-6<=>C6H111-5 3.56E+10 0.880 3.730E+04 ! ! C6H112-6<=>C6H112-4 3.80E+10 0.670 2.840E+04 !!!!! CHECK!!!!! C6H112-6<=>C6H112-5 3.56E+10 0.880 3.730E+04 ! ! C6H113-1<=>C6H112-4 3.56E+10 0.880 2.960E+04 ! ! !O2 ADDITION ! C6H111-3+O2=C6H112O2-1 .2000E+13 .000 .0 C6H111-3+O2=C6H111O2-3 .2000E+13 .000 .0 C6H111-4+O2=C6H111O2-4 .7540E+13 .000 .0 C6H111-5+O2=C6H111O2-5 .7540E+13 .000 .0 C6H111-6+O2=C6H111O2-6 .4520E+13 .000 .0 ! C6H112-4+O2=C6H113O2-2 .2000E+13 .000 .000 C6H112-4+O2=C6H112O2-4 .2000E+13 .000 .000 C6H112-5+O2=C6H112O2-5 .7540E+13 .000 .0 C6H112-6+O2=C6H112O2-6 .4520E+13 .000 .0 ! C6H113-1+O2=C6H113O2-1 .4520E+13 .000 .0 ! ! !DIRECT ELIMINATION HO2 ! C6H111O2-3=>C6H101-3+HO2 10.040E+38 -8.11 4.05E+04 C6H111O2-4=>C6H101-3+HO2 5.040E+38 -8.11 3.85E+04 C6H111O2-4=>C6H101-4+HO2 10.040E+38 -8.11 4.05E+04 C6H111O2-5=>C6H101-4+HO2 10.040E+38 -8.11 4.05E+04 ! C6H111O2-6=>C6H101-5+HO2 10.040E+38 -8.11 4.05E+04 ! C6H111O2-5=>C6H101-5+HO2 10.080E+42 -9.41 4.15E+04 ! ! C6H112O2-4=>C6H102-4+HO2 10.040E+38 -8.11 4.05E+04 ! C6H112O2-5=>C6H102-4+HO2 5.040E+38 -8.11 3.75E+04 C6H112O2-6=>C6H101-4+HO2 10.040E+38 -8.11 4.05E+04 ! ! ! C6H113O2-2=>C6H101-3+HO2 10.080E+42 -9.41 4.15E+04 C6H113O2-1=>C6H101-3+HO2 5.040E+38 -8.11 3.75E+04 ! ! !ROO ISOMERIZATION ! C6H111O2-3=C6H101OOH3-4 2.000E+11 0.000 2.645E+04 C6H111O2-3=C6H101OOH3-5 2.500E+10 0.000 2.045E+04 C6H111O2-3=C6H101OOH3-6 9.376E+09 0.000 2.195E+04 C6H111O2-4=C6H101OOH4-3 2.000E+11 0.000 2.445E+04 C6H111O2-4=C6H101OOH4-5 2.000E+11 0.000 2.645E+04 C6H111O2-4=C6H101OOH4-6 3.750E+10 0.000 2.400E+04 C6H111O2-5=C6H101OOH5-3 2.500E+10 0.000 1.845E+04 C6H111O2-5=C6H101OOH5-4 2.000E+11 0.000 2.645E+04 C6H111O2-5=C6H101OOH5-6 3.000E+11 0.000 2.900E+04 C6H111O2-6=C6H101OOH6-3 3.125E+09 0.000 1.665E+04 C6H111O2-6=C6H101OOH6-4 2.500E+10 0.000 2.045E+04 C6H111O2-6=C6H101OOH6-5 2.000E+11 0.000 2.645E+04 ! ! C6H112O2-4=C6H102OOH4-5 2.00E+11 0.000 2.645E+04 C6H112O2-4=C6H102OOH4-6 3.75E+10 0.000 2.400E+04 C6H112O2-5=C6H102OOH5-4 2.00E+11 0.000 2.445E+04 C6H112O2-5=C6H102OOH5-6 3.00E+11 0.000 2.900E+04 C6H112O2-6=C6H102OOH6-4 2.50E+10 0.000 1.845E+04 C6H112O2-6=C6H102OOH6-5 2.00E+11 0.000 2.645E+04 ! ! C6H113O2-1=C6H103OOH1-2 2.000E+11 0.000 2.445E+04 C6H113O2-2=C6H103OOH2-1 3.00E+11 0.000 2.900E+04 ! ! !ETEROCYCLE FORMATION ! C6H101OOH3-4=>ETES1+OH 6.000E+11 0.000 22000.0 C6H101OOH3-5=>MVOX+OH 7.500E+10 0.000 15250.0 C6H101OOH3-6=>VTHF+OH 9.375E+09 0.000 07000.0 C6H101OOH4-3=>EDHF+OH 9.375E+09 0.000 07000.0 !MM 9.375E+09 C6H101OOH4-3=>ETES1+OH 6.000E+11 0.000 22000.0 !MM 6.000E+11 C6H101OOH4-5=>ETES1+OH 6.000E+11 0.000 22000.0 C6H101OOH4-6=>ETES1+OH 7.500E+10 0.000 15250.0 C6H101OOH5-3=>MVOX+OH 7.500E+10 0.000 15250.0 !MM 7.500E+10 C6H101OOH5-4=>ETES1+OH 6.000E+11 0.000 22000.0 C6H101OOH5-6=>ETES1+OH 6.000E+11 0.000 22000.0 C6H101OOH6-3=>VTHF+OH 9.375E+09 0.000 07000.0 !MM C6H101OOH6-4=>ETES1+OH 7.500E+10 0.000 15250.0 C6H101OOH6-5=>ETES1+OH 6.000E+11 0.000 22000.0 ! ! C6H102OOH4-5=>ETES1+OH 6.000E+11 0.000 22000.0 C6H102OOH4-6=>ETES1+OH 7.500E+10 0.000 15250.0 C6H102OOH5-4=>ETES1+OH 6.000E+11 0.000 22000.0 !MM C6H102OOH5-6=>ETES1+OH 6.000E+11 0.000 22000.0 C6H102OOH6-4=>ETES1+OH 7.500E+10 0.000 15250.0 !MM C6H102OOH6-5=>ETES1+OH 6.000E+11 0.000 22000.0 ! ! C6H103OOH2-1=>ETES1+OH 6.000E+11 0.000 22000.0 C6H103OOH1-2=>ETES1+OH 6.000E+11 0.000 22000.0 !MM !C6H112O2-1=>EDHF+OH .200E+11 .000 19100.0 !!!DIFFERENT CLASS ! ! !HO2 + DIOLEFIN FORMATION ! HO2+C6H101-3<=>C6H101OOH3-4 4.85E+11 0.000 1.00E+04 HO2+C6H101-3<=>C6H101OOH4-3 4.85E+11 0.000 0.90E+04 HO2+C6H101-4<=>C6H101OOH4-5 3.40E+11 0.000 1.18E+04 !MM /2 HO2+C6H101-4<=>C6H101OOH5-4 3.40E+11 0.000 1.18E+04 !MM /2 HO2+C6H101-5<=>C6H101OOH5-6 1.00E+12 0.000 1.37E+04 HO2+C6H101-5<=>C6H101OOH6-5 1.00E+12 0.000 1.37E+04 ! ! HO2+C6H102-4<=>C6H102OOH4-5 3.80E+11 0.000 8.80E+03 HO2+C6H102-4<=>C6H102OOH5-4 3.80E+11 0.000 7.80E+03 HO2+C6H101-4<=>C6H102OOH5-6 1.00E+12 0.000 1.37E+04 HO2+C6H101-4<=>C6H102OOH6-5 1.00E+12 0.000 1.37E+04 ! ! HO2+C6H101-3<=>C6H103OOH2-1 4.85E+11 0.000 1.00E+04 HO2+C6H101-3<=>C6H103OOH1-2 4.85E+11 0.000 0.90E+04 ! ! !HO2 + OLEFIN FORMATION ! C6H12OOH1-2<=>C6H12-1+HO2 1.018E+19 -2.02 1.972E+04 !!!MOVED FROM HEXANE LOW TEMPERATURE C6H12OOH2-1<=>C6H12-1+HO2 3.701E+21 -2.69 2.203E+04 C6H12OOH2-3<=>C6H12-2+HO2 3.663E+20 -2.48 2.164E+04 C6H12OOH3-2<=>C6H12-2+HO2 3.663E+20 -2.48 2.164E+04 C6H12OOH3-4<=>C6H12-3+HO2 2.682E+20 -2.41 2.173E+04 ! ! !QOOH DECOMPOSITIONS ! C6H101OOH3-4=>CH3+AC3H5OOH+C2H2 .3000E+14 .000 33500.0 C6H101OOH3-5=>OH+C3H6+C2H3CHO .3000E+14 .000 23000.0 C6H101OOH3-6=>HO2+C4H6+C2H4 .3000E+14 .000 30000.0 C6H101OOH4-3=>C2H4+CH3O2H+C3H3 .1000E+14 .000 35000.0 C6H101OOH4-5=>C3H5-A+AC3H5OOH .3000E+14 .000 23000.0 C6H101OOH4-6=>OH+C2H3COCH3+C2H4 .3000E+14 .000 30000.0 C6H101OOH5-3=>OH+C4H6+CH3CHO .1000E+14 .000 35000.0 C6H101OOH5-4=>CH3+CH3O2H+2C2H2 .3000E+14 .000 33500.0 C6H101OOH5-6=>C4H71-4+C2H3OOH .3000E+14 .000 30000.0 C6H101OOH6-3=>HO2+C4H6+C2H4 .1000E+14 .000 35000.0 C6H101OOH6-4=>OH+C5H81-4+CH2O .3000E+14 .000 29500.0 C6H101OOH6-5=>C3H5-A+AC3H5OOH .3000E+14 .000 23000.0 ! ! C6H102OOH4-6=>OH+C2H3COCH3+C2H4 .3000E+14 .000 22000.0 C6H102OOH5-6=>C4H71-3+CH2CHO+OH .3000E+14 .000 22000.0 C6H102OOH6-4=>OH+C5H81-3+CH2O .1000E+14 .000 35000.0 C6H102OOH6-5=>C3H5-T+AC3H5OOH .3000E+14 .000 39000.0 ! ! C6H103OOH2-1=>C4H71-4+CH2CHO+OH .3000E+14 .000 39000.0 ! ! !O2 ADDITION ON QOOH ! C6H101OOH3-4+O2=C6H101OOH3-4O2 .7540E+13 .000 .0 C6H101OOH3-5+O2=C6H101OOH3-5O2 .7540E+13 .000 .0 C6H101OOH3-6+O2=C6H101OOH3-6O2 .4520E+13 .000 .0 C6H101OOH4-3+O2=C6H101OOH4-3O2 .2000E+13 .000 .0 C6H101OOH4-5+O2=C6H101OOH4-5O2 .7540E+13 .000 .0 C6H101OOH4-6+O2=C6H101OOH4-6O2 .4520E+13 .000 .0 C6H101OOH5-3+O2=C6H101OOH5-3O2 .2000E+13 .000 .0 C6H101OOH5-4+O2=C6H101OOH5-4O2 .7540E+13 .000 .0 C6H101OOH5-6+O2=C6H101OOH5-6O2 .4520E+13 .000 .0 C6H101OOH6-3+O2=C6H101OOH6-3O2 .2000E+13 .000 .0 C6H101OOH6-4+O2=C6H101OOH6-4O2 .7540E+13 .000 .0 C6H101OOH6-5+O2=C6H101OOH6-5O2 .7540E+13 .000 .0 ! ! C6H102OOH4-5+O2=C6H102OOH4-5O2 .7540E+13 .000 .0 C6H102OOH4-6+O2=C6H102OOH4-6O2 .4520E+13 .000 .0 C6H102OOH5-4+O2=C6H102OOH5-4O2 .1000E+13 .000 .0 C6H102OOH5-6+O2=C6H102OOH5-6O2 .4520E+13 .000 .0 C6H102OOH6-4+O2=C6H102OOH6-4O2 .1000E+13 .000 .0 C6H102OOH6-5+O2=C6H102OOH6-5O2 .7540E+13 .000 .0 C6H103OOH2-1+O2=C6H103OOH2-1O2 .4520E+13 .000 .0 C6H103OOH1-2+O2=C6H103OOH1-2O2 .1000E+13 .000 .0 ! ! !KETOHYDRO PEROX. FORMATION ! C6H101OOH3-4O2=>NC6D1KET34+OH 1.000E+11 0.000 2.145E+04 ! -2000 C6H101OOH3-5O2=>NC6D1KET35+OH 1.250E+10 0.000 1.545E+04 ! -2000 C6H101OOH3-6O2=>NC6D1KET36+OH 1.563E+09 0.000 1.365E+04 ! -2000 C6H101OOH4-3O2=>NC6D1KET43+OH 1.00E+11 0.000 2.345E+04 C6H101OOH4-5O2=>NC6D1KET45+OH 1.00E+11 0.000 2.345E+04 C6H101OOH4-6O2=>NC6D1KET46+OH 1.25E+10 0.000 1.745E+04 C6H101OOH5-3O2=>NC6D1KET53+OH 1.25E+10 0.000 1.745E+04 C6H101OOH5-4O2=>NC6D1KET54+OH 1.00E+11 0.000 2.345E+04 C6H101OOH5-6O2=>NC6D1KET56+OH 1.00E+11 0.000 2.345E+04 C6H101OOH6-3O2=>NC6D1KET63+OH 3.12E+09 0.000 2.215E+04 C6H101OOH6-4O2=>NC6D1KET64+OH 2.50E+10 0.000 2.100E+04 C6H101OOH6-5O2=>NC6D1KET65+OH 2.00E+11 0.000 2.615E+04 ! ! C6H102OOH4-5O2=>NC6D2KET45+OH 1.000E+11 0.000 2.145E+04 ! -2000 C6H102OOH4-6O2=>NC6D2KET46+OH 1.250E+10 0.000 1.545E+04 ! -2000 C6H102OOH5-4O2=>NC6D2KET54+OH 1.00E+11 0.000 2.345E+04 C6H102OOH5-6O2=>NC6D2KET56+OH 1.00E+11 0.000 2.345E+04 C6H102OOH6-4O2=>NC6D2KET64+OH 2.50E+10 0.000 2.100E+04 C6H102OOH6-5O2=>NC6D2KET65+OH 2.00E+11 0.000 2.600E+04 ! ! C6H103OOH2-1O2=>NC6D3KET21+OH 1.000E+11 0.000 2.145E+04 ! -2000 C6H103OOH1-2O2=>NC6D3KET12+OH 2.00E+11 0.000 2.600E+04 ! ! !KETOHYDROPEROXIDE DECOMPOSITION ! NC6D1KET34=>OH+C2H3+CO+C2H5CHO .1000E+17 .000 39000.0 NC6D1KET35=>OH+CH2CHO+C2H3COCH3 .5000E+16 .000 39000.0 NC6D1KET35=>OH+CH3+CO+C2H3COCH3 .5000E+16 .000 39000.0 NC6D1KET36=>OH+C2H3+CO+CH2O+C2H4 .1000E+17 .000 39000.0 NC6D1KET43=>OH+C3H5O+C2H3CHO .1000E+17 .000 39000.0 NC6D1KET45=>OH+C2H3+CH3CHO+CH2CO .1000E+17 .000 39000.0 NC6D1KET46=>OH+C3H5-A+CO+CH3CHO .1000E+17 .000 39000.0 NC6D1KET53=>OH+C2H5CO+C2H3CHO .1000E+17 .000 39000.0 NC6D1KET54=>OH+C3H5-A+CO+CH3CHO .1000E+17 .000 39000.0 NC6D1KET56=>OH+C3H5-A+CH2CO+CH2O .1000E+17 .000 39000.0 NC6D1KET63=>OH+C2H3CHO+HCO+C2H4 .1000E+17 .000 39000.0 NC6D1KET64=>OH+C3H5-A+CH3CHO+CO .5000E+16 .000 39000.0 NC6D1KET64=>OH+CH2CHO+AC3H5CHO .5000E+16 .000 39000.0 NC6D1KET65=>OH+HCO+CH2CO+C3H6 .1000E+17 .000 39000.0 ! ! NC6D2KET45=>OH+C3H5-T+CO+CH3CHO .1000E+17 .000 39000.0 NC6D2KET46=>OH+C3H5-T+CH2CO+CH2O .1000E+17 .000 39000.0 NC6D2KET54=>OH+CH2CHO+C2H3COCH3 .1000E+17 .000 39000.0 NC6D2KET56=>OH+C3H5-T+CH2O+CH2CO .1000E+17 .000 39000.0 NC6D2KET64=>OH+CH2CHO+C2H3COCH3 .1000E+17 .000 39000.0 NC6D2KET65=>OH+C4H71-3+CO+CH2O .1000E+17 .000 39000.0 ! ! NC6D3KET21=>OH+C4H71-4+CO+CH2O .1000E+17 .000 39000.0 NC6D3KET12=>OH+HCO+C4H7CHO1-4 .1000E+17 .000 39000.0 !! C4H7CHO1-4 NOT ACTUAL PRODUCT ! ! !DECOMPOSITION OF THE HEXENE+OH ADDUCT ! C6H12OH-1=>CH3CHO+PC4H9 1.500E+13 .000 3.000E+04 C6H12OH-1=>C2H5CHO+NC3H7 1.500E+13 .000 3.000E+04 ! ! C6H12OH-2=>NC3H7CHO+C2H5 1.500E+13 .000 3.000E+04 C6H12OH-2=>NC4H9CHO+CH3 1.500E+13 .000 3.000E+04 ! C6H12OH-3=>NC3H7CHO+C2H5 1.500E+13 .000 3.000E+04 ! C6H12-3+O<=>NC3H7+C2H5CO 1.000E+11 0.00 -1.050E+03 ! ! !TERMINATION HO2 ! C6H111-4+HO2=C6H111O2H-4 .9000E+13 .000 .0 C6H111-5+HO2=C6H111O2H-5 .9000E+13 .000 .0 C6H111-6+HO2=C6H111O2H-6 .9000E+13 .000 .0 ! ! C6H112-5+HO2=C6H112O2H-5 .9000E+13 .000 .0 C6H112-6+HO2=C6H112O2H-6 .9000E+13 .000 .0 C6H112-4+HO2=C6H113O2H-2 .9000E+13 .000 .0 C6H112-4+HO2=C6H112O2H-4 .9000E+13 .000 .0 ! C6H113-1+HO2=C6H113O2H-1 .9000E+13 .000 .0 ! ! !OH ELIMINATION ! C6H112O2-1=>C2H3COC3H7+OH .4000E+13 .000 38000.0 !!! KES1-A>C2H3COC3H7 -CTU-LLY C5H9CHO... C6H111O2-3=>C2H3COC3H7+OH .4000E+13 .000 38000.0 !!! KES1-A>C2H3COC3H7 C6H101OOH3-6=>C2H3COC3H7+OH .1000E+12 .000 16700.0 !!! KES1-A>C2H3COC3H7 ! ! !HYDROPEROXIDE DECOMPOSITION ! C6H111O2H-4=>OH+C2H5CHO+C3H5-A .1000E+17 .000 39000.0 C6H111O2H-5=>OH+CH3CHO+C4H71-4 .1000E+17 .000 39000.0 C6H111O2H-6=>OH+CH2O+C5H91-5 .1000E+17 .000 39000.0 ! ! C6H112O2H-4=>OH+C2H3COCH3+C2H5 .1000E+17 .000 39000.0 C6H112O2H-5=>OH+CH3CHO+C4H71-3 .1000E+17 .000 39000.0 C6H112O2H-6=>OH+CH2O+C5H91-5 .1000E+17 .000 39000.0 C6H113O2H-2=>OH+CH3CHO+C4H71-4 .1000E+17 .000 39000.0 C6H113O2H-1=>OH+CH2O+C5H91-3 .1000E+17 .000 39000.0 ! ! !ABSTRACTION ON ETEROCYCLES ! O2 +ETES1=>HO2 +C2H3COCH3+C2H3 .2045E+08 2.0 40722.49 H +ETES1=>H2 +C2H3COCH3+C2H3 .2574E+08 2.0 3950.57 OH +ETES1=>H2O +C2H3COCH3+C2H3 .4793E+07 2.0 -2259.83 O +ETES1=>OH +C2H3COCH3+C2H3 .1624E+08 2.0 2579.54 HO2 +ETES1=>H2O2 +C2H3COCH3+C2H3 .6465E+06 2.0 11887.73 HCO +ETES1=>CH2O +C2H3COCH3+C2H3 .1516E+07 2.0 12360.44 CH3 +ETES1=>CH4 +C2H3COCH3+C2H3 .4684E+06 2.0 4871.29 C2H5 +ETES1=>C2H6 +C2H3COCH3+C2H3 .2758E+06 2.0 7658.07 CH3O +ETES1=>CH3OH +C2H3COCH3+C2H3 .5136E+06 2.0 1583.56 CH3O2 +ETES1=>CH3O2H+C2H3COCH3+C2H3 .9133E+06 2.0 12360.44 O2 +MVOX=>HO2 +C2H3COCH3+C2H3 .2045E+08 2.0 40722.49 H +MVOX=>H2 +C2H3COCH3+C2H3 .2574E+08 2.0 3950.57 OH +MVOX=>H2O +C2H3COCH3+C2H3 .4793E+07 2.0 -2259.83 O +MVOX=>OH +C2H3COCH3+C2H3 .1624E+08 2.0 2579.54 HO2 +MVOX=>H2O2 +C2H3COCH3+C2H3 .6465E+06 2.0 11887.73 HCO +MVOX=>CH2O +C2H3COCH3+C2H3 .1516E+07 2.0 12360.44 CH3 +MVOX=>CH4 +C2H3COCH3+C2H3 .4684E+06 2.0 4871.29 C2H5 +MVOX=>C2H6 +C2H3COCH3+C2H3 .2758E+06 2.0 7658.07 CH3O2 +MVOX=>CH3O2H +C2H3COCH3+C2H3 .9133E+06 2.0 12360.44 C2H3 +MVOX=>C2H4 +C2H3COCH3+C2H3 .8139E+06 2.0 4871.29 CH3O +MVOX=>CH3OH +C2H3COCH3+C2H3 .5136E+06 2.0 1583.56 O2 +VTHF=>HO2 +C2H3COCH3+C2H3 .2045E+08 2.0 40722.49 H +VTHF=>H2 +C2H3COCH3+C2H3 .2574E+08 2.0 3950.57 OH +VTHF=>H2O +C2H3COCH3+C2H3 .4793E+07 2.0 -2259.83 O +VTHF=>OH +C2H3COCH3+C2H3 .1624E+08 2.0 2579.54 HO2 +VTHF=>H2O2 +C2H3COCH3+C2H3 .6465E+06 2.0 11887.73 HCO +VTHF=>CH2O +C2H3COCH3+C2H3 .1516E+07 2.0 12360.44 CH3 +VTHF=>CH4 +C2H3COCH3+C2H3 .4684E+06 2.0 4871.29 C2H5 +VTHF=>C2H6 +C2H3COCH3+C2H3 .2758E+06 2.0 7658.07 CH3O +VTHF=>CH3OH +C2H3COCH3+C2H3 .5136E+06 2.0 1583.56 CH3O2 +VTHF=>CH3O2H +C2H3COCH3+C2H3 .9133E+06 2.0 12360.44 C2H3 +VTHF=>C2H4 +C2H3COCH3+C2H3 .8139E+06 2.0 4871.29 O2 +EDHF=>HO2 +C2H3COCH3+C2H3 .2045E+08 2.0 40722.49 H +EDHF=>H2 +C2H3COCH3+C2H3 .2574E+08 2.0 3950.57 OH +EDHF=>H2O +C2H3COCH3+C2H3 .4793E+07 2.0 -2259.83 O +EDHF=>OH +C2H3COCH3+C2H3 .1624E+08 2.0 2579.54 HO2 +EDHF=>H2O2 +C2H3COCH3+C2H3 .6465E+06 2.0 11887.73 HCO +EDHF=>CH2O +C2H3COCH3+C2H3 .1516E+07 2.0 12360.44 CH3 +EDHF=>CH4 +C2H3COCH3+C2H3 .4684E+06 2.0 4871.29 C2H5 +EDHF=>C2H6 +C2H3COCH3+C2H3 .2758E+06 2.0 7658.07 C2H3 +EDHF=>C2H4 +C2H3COCH3+C2H3 .8139E+06 2.0 4871.29 CH3O2 +EDHF=>CH3O2H +C2H3COCH3+C2H3 .9133E+06 2.0 12360.44 CH3O +EDHF=>CH3OH +C2H3COCH3+C2H3 .5136E+06 2.0 1583.56 ! !ADDITIONAL ABSTRACTION ! O2 +C5H81-4=>HO2 +C3H5-A+C2H2 .5111E+07 2.0 40722.49 H +C5H81-4=>H2 +C3H5-A+C2H2 .6435E+07 2.0 3950.57 OH +C5H81-4=>H2O +C3H5-A+C2H2 .1198E+07 2.0 -2259.83 O +C5H81-4=>OH +C3H5-A+C2H2 .4060E+07 2.0 2579.54 HO2 +C5H81-4=>H2O2 +C3H5-A+C2H2 .1616E+06 2.0 11887.73 HCO +C5H81-4=>CH2O +C3H5-A+C2H2 .3789E+06 2.0 12360.44 CH3 +C5H81-4=>CH4 +C3H5-A+C2H2 .1171E+06 2.0 4871.29 C2H5 +C5H81-4=>C2H6 +C3H5-A+C2H2 .6895E+05 2.0 7658.07 CH3O +C5H81-4=>CH3OH +C3H5-A+C2H2 .1284E+06 2.0 1583.56 CH3O2 +C5H81-4=>CH3O2H+C3H5-A+C2H2 .2283E+06 2.0 12360.44 C2H3 +C5H81-4=>C2H4 +C3H5-A+C2H2 .2035E+06 2.0 4871.29 ! !ADDITION ON DIOLEFIN ! C6H101-3+H<=>C6H111-3 2.50E+11 0.50 2620 C6H101-3+H<=>C6H111-4 2.50E+11 0.50 2620 C6H101-3+H<=>C6H113-1 4.25E+11 0.50 1230 C6H101-3+H<=>C6H112-4 2.50E+11 0.50 2620 ! C6H101-4+H<=>C6H111-4 2.50E+11 0.50 2620 C6H101-4+H<=>C6H111-5 2.50E+11 0.50 2620 C6H101-4+H<=>C6H112-5 4.25E+11 0.50 1230 C6H101-4+H<=>C6H112-6 2.50E+11 0.50 2620 ! C6H101-5+H<=>C6H111-5 4.25E+11 0.50 1230 C6H101-5+H<=>C6H111-6 2.50E+11 0.50 2620 ! ! C6H101-3+O=>C5H91-3+HCO 2.000E+11 0.00 -1.050E+03 C6H101-4+O=>C5H92-5+HCO 2.000E+11 0.00 -1.050E+03 C6H101-5+O=>C5H91-5+HCO 2.000E+11 0.00 -1.050E+03 ! ! C6H101-3+OH=>C5H91-3+CH2O 1.000E+12 0.000 0.000E+00 C6H101-4+OH=>C5H92-5+CH2O 1.000E+12 0.000 0.000E+00 C6H101-5+OH=>C5H91-5+CH2O 1.000E+12 0.000 0.000E+00 ! ! ! C6H101-3+OH=>C2H3+C4H6+H2O 2.764E+04 2.64 -1.919E+03 C6H101-4+OH=>C2H3+C4H6+H2O 2.764E+04 2.64 -1.919E+03 C6H101-5+OH=>C2H3+C4H6+H2O 2.764E+04 2.64 -1.919E+03 ! ! C6H101-3+HO2=>C2H3+C4H6+H2O2 4.820E+03 2.55 1.053E+04 C6H101-4+HO2=>C2H3+C4H6+H2O2 4.820E+03 2.55 1.053E+04 C6H101-5+HO2=>C2H3+C4H6+H2O2 4.820E+03 2.55 1.053E+04 ! C6H101-3+H=>C2H3+C4H6+H2 3.376E+05 2.36 2.070E+02 C6H101-4+H=>C2H3+C4H6+H2 3.376E+05 2.36 2.070E+02 C6H101-5+H=>C2H3+C4H6+H2 3.376E+05 2.36 2.070E+02 ! ! !WADDINGTON ! C6H12-1+OH<=>C6H12OH-1 1.500E+13 0.00 0.0000+03 !!!!!!!!!!!!!!!!WADDINGTON C6H12OH-1+O2<=>O2C6H12OH-1 .600E+13 .000 .0 !!!Puo' essere in posiz. 1 o 2 O2C6H12OH-1<=>NC4H9CHO+CH2O+OH 1.00E+12 0.00 2.680E+04 !2.780E+04 ! ! C6H12-2+OH<=>C6H12OH-2 1.000E+13 0.00 0.0000+03 C6H12OH-2+O2<=>O2C6H12OH-2 .750E+13 .000 .0 O2C6H12OH-2<=>NC3H7CHO+CH3CHO+OH 1.00E+12 0.00 2.680E+04 !2.780E+04 ! ! C6H12-3+OH<=>C6H12OH-3 1.000E+13 0.00 0.0000+03 C6H12OH-3+O2<=>O2C6H12OH-3 .750E+13 .000 .0 O2C6H12OH-3<=>OH+C2H5CHO+C2H5CHO 2.00E+12 0.00 2.680E+04 ! ! ! ! ! C6H111-3+C6H12-2=C6H12-2+C6H112-4 7.900E+10 0.000 1.240E+04 ! !END OF HEXENES ! ! ! C6H11O1-3<=>C2H3CHO+NC3H7 1.427E+20 -2.04 1.123E+04 REV/ 1.000E+11 0.00 9.600E+03 / C6H11O1-3<=>NC3H7CHO+C2H3 2.400E+18 -1.63 2.341E+04 REV/ 1.000E+11 0.00 9.600E+03 / C6H11O2-4<=>SC3H5CHO+C2H5 5.449E+19 -1.92 1.076E+04 REV/ 1.000E+11 0.00 9.600E+03 / C6H11O2-4<=>C2H5CHO+C3H5-S 2.346E+22 -2.58 2.931E+04 REV/ 1.000E+11 0.00 9.600E+03 / C6H13O2-1<=>C6H13-1+O2 5.150E+20 -1.71 3.579E+04 REV/ 4.520E+12 0.00 0.000E+00 / C6H13O2-2<=>C6H13-2+O2 2.180E+23 -2.33 3.804E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H13O2-3<=>C6H13-3+O2 2.180E+23 -2.33 3.804E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H13-1+C6H13O2-1<=>C6H13O-1+C6H13O-1 7.000E+12 0.00 -1.000E+03 REV/ 9.781E+13 -0.21 2.984E+04 / C6H13-1+C6H13O2-2<=>C6H13O-1+C6H13O-2 7.000E+12 0.00 -1.000E+03 REV/ 3.628E+13 -0.17 2.950E+04 / C6H13-1+C6H13O2-3<=>C6H13O-1+C6H13O-3 7.000E+12 0.00 -1.000E+03 REV/ 3.628E+13 -0.17 2.950E+04 / C6H13-2+C6H13O2-1<=>C6H13O-2+C6H13O-1 7.000E+12 0.00 -1.000E+03 REV/ 9.205E+15 -0.79 3.176E+04 / C6H13-2+C6H13O2-2<=>C6H13O-2+C6H13O-2 7.000E+12 0.00 -1.000E+03 REV/ 3.414E+15 -0.76 3.142E+04 / C6H13-2+C6H13O2-3<=>C6H13O-2+C6H13O-3 7.000E+12 0.00 -1.000E+03 REV/ 3.414E+15 -0.76 3.142E+04 / C6H13-3+C6H13O2-1<=>C6H13O-3+C6H13O-1 7.000E+12 0.00 -1.000E+03 REV/ 9.205E+15 -0.79 3.176E+04 / C6H13-3+C6H13O2-2<=>C6H13O-3+C6H13O-2 7.000E+12 0.00 -1.000E+03 REV/ 3.414E+15 -0.76 3.142E+04 / C6H13-3+C6H13O2-3<=>C6H13O-3+C6H13O-3 7.000E+12 0.00 -1.000E+03 REV/ 3.414E+15 -0.76 3.142E+04 / ! ! ! C6H13O2-1<=>C6H12-1+HO2 10.044E+38 -8.11 4.149E+04 !REV/ 9.638E+29 -6.22 2.047E+04 / C6H13O2-2<=>C6H12-1+HO2 10.075E+42 -9.41 4.249E+04 !REV/ 5.885E+32 -7.24 1.670E+04 / C6H13O2-2<=>C6H12-2+HO2 10.044E+38 -8.11 4.149E+04 !REV/ 2.876E+28 -5.77 1.857E+04 / C6H13O2-3<=>C6H12-3+HO2 2.009E+39 -8.11 4.149E+04 !REV/ 1.569E+29 -5.83 1.848E+04 / ! ! ! C6H13O2-1<=>C6H12OOH1-2 2.000E+11 0.00 2.645E+04 !REV/ 2.402E+10 -0.12 1.386E+04 / C6H13O2-1<=>C6H12OOH1-3 2.500E+10 0.00 2.045E+04 !REV/ 3.003E+09 -0.12 7.860E+03 / C6H13O2-1<=>C6H12OOH1-4 3.125E+09 0.00 1.865E+04 !REV/ 3.754E+08 -0.12 6.060E+03 / C6H13O2-1<=>C6H12OOH1-5 3.906E+08 0.00 2.205E+04 !REV/ 4.692E+07 -0.12 9.060E+03 / C6H13O2-2<=>C6H12OOH2-1 3.000E+11 0.00 2.900E+04 !REV/ 7.948E+11 -0.52 1.395E+04 / C6H13O2-2<=>C6H12OOH2-3 2.000E+11 0.00 2.645E+04 !REV/ 2.578E+10 -0.13 1.388E+04 / C6H13O2-2<=>C6H12OOH2-4 2.500E+10 0.00 2.045E+04 !REV/ 3.223E+09 -0.13 7.880E+03 / C6H13O2-2<=>C6H12OOH2-5 3.125E+09 0.00 1.865E+04 !REV/ 4.028E+08 -0.13 6.080E+03 / C6H13O2-2<=>C6H12OOH2-6 5.860E+08 0.00 2.555E+04 !REV/ 1.553E+09 -0.52 1.010E+04 / C6H13O2-3<=>C6H12OOH3-1 3.750E+10 0.00 2.400E+04 !REV/ 9.935E+10 -0.52 8.950E+03 / C6H13O2-3<=>C6H12OOH3-2 2.000E+11 0.00 2.605E+04 !REV/ 2.578E+10 -0.13 1.388E+04 / C6H13O2-3<=>C6H12OOH3-4 2.000E+11 0.00 2.605E+04 !REV/ 2.578E+10 -0.13 1.388E+04 / C6H13O2-3<=>C6H12OOH3-5 2.500E+10 0.00 2.045E+04 !REV/ 3.223E+09 -0.13 7.880E+03 / C6H13O2-3<=>C6H12OOH3-6 4.688E+09 0.00 2.235E+04 !REV/ 1.242E+10 -0.52 6.900E+03 / ! ! ! C6H13O2-1+HO2<=>C6H13O2H-1+O2 1.750E+10 0.00 -3.275E+03 REV/ 3.538E+13 -0.78 3.360E+04 / C6H13O2-2+HO2<=>C6H13O2H-2+O2 1.750E+10 0.00 -3.275E+03 REV/ 4.447E+13 -0.81 3.364E+04 / C6H13O2-3+HO2<=>C6H13O2H-3+O2 1.750E+10 0.00 -3.275E+03 REV/ 4.447E+13 -0.81 3.364E+04 / C6H13O2-1+H2O2<=>C6H13O2H-1+HO2 2.400E+12 0.00 1.000E+04 REV/ 2.400E+12 0.00 1.000E+04 / C6H13O2-2+H2O2<=>C6H13O2H-2+HO2 2.400E+12 0.00 1.000E+04 REV/ 2.400E+12 0.00 1.000E+04 / C6H13O2-3+H2O2<=>C6H13O2H-3+HO2 2.400E+12 0.00 1.000E+04 REV/ 2.400E+12 0.00 1.000E+04 / C6H13O2-1+CH3O2<=>C6H13O-1+CH3O+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H13O2-2+CH3O2<=>C6H13O-2+CH3O+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H13O2-3+CH3O2<=>C6H13O-3+CH3O+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H13O2-1+C6H13O2-1<=>O2+C6H13O-1+C6H13O-1 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H13O2-1+C6H13O2-2<=>O2+C6H13O-1+C6H13O-2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H13O2-1+C6H13O2-3<=>O2+C6H13O-1+C6H13O-3 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H13O2-2+C6H13O2-2<=>O2+C6H13O-2+C6H13O-2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H13O2-2+C6H13O2-3<=>O2+C6H13O-2+C6H13O-3 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H13O2-3+C6H13O2-3<=>O2+C6H13O-3+C6H13O-3 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H13O2H-1<=>C6H13O-1+OH 1.000E+16 0.00 3.900E+04 REV/ 2.025E+07 1.93 -6.512E+03 / C6H13O2H-2<=>C6H13O-2+OH 1.000E+16 0.00 3.900E+04 REV/ 5.977E+06 2.00 -6.892E+03 / C6H13O2H-3<=>C6H13O-3+OH 1.000E+16 0.00 3.900E+04 REV/ 5.977E+06 2.00 -6.892E+03 / C6H13O-1<=>C5H11-1+CH2O 5.226E+20 -2.08 2.483E+04 REV/ 1.000E+11 0.00 1.190E+04 / C6H13O-2<=>PC4H9+CH3CHO 2.365E+22 -2.61 1.962E+04 REV/ 1.000E+11 0.00 1.190E+04 / C6H13O-3<=>C2H5CHO+NC3H7 8.045E+17 -1.17 1.817E+04 REV/ 1.000E+11 0.00 1.190E+04 / C6H12OOH1-2<=>C6H12O1-2+OH 6.000E+11 0.00 2.200E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH1-3<=>C6H12O1-3+OH 7.500E+10 0.00 1.525E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH1-4<=>C6H12O1-4+OH 9.375E+09 0.00 7.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH1-5<=>C6H12O1-5+OH 1.172E+09 0.00 1.800E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH2-1<=>C6H12O1-2+OH 6.000E+11 0.00 2.200E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH2-3<=>C6H12O2-3+OH 6.000E+11 0.00 2.200E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH2-4<=>C6H12O2-4+OH 7.500E+10 0.00 1.525E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH2-5<=>C6H12O2-5+OH 9.375E+09 0.00 7.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH2-6<=>C6H12O1-5+OH 1.172E+09 0.00 1.800E+03 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH3-2<=>C6H12O2-3+OH 6.000E+11 0.00 2.200E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH3-4<=>C6H12O3-4+OH 6.000E+11 0.00 2.200E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH3-1<=>C6H12O1-3+OH 7.500E+10 0.00 1.525E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH3-5<=>C6H12O2-4+OH 7.500E+10 0.00 1.525E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH3-6<=>C6H12O1-4+OH 9.375E+09 0.00 7.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / !C6H12OOH1-2<=>C6H12-1+HO2 1.018E+19 -2.02 1.972E+04 !!!MOVED IN THE HEXENES BLOCK !REV/ 1.620E+11 0.00 1.269E+04 / !C6H12OOH2-1<=>C6H12-1+HO2 3.701E+21 -2.69 2.203E+04 !REV/ 1.620E+11 0.00 1.269E+04 / !C6H12OOH2-3<=>C6H12-2+HO2 3.663E+20 -2.48 2.164E+04 !REV/ 1.620E+11 0.00 1.269E+04 / !C6H12OOH3-2<=>C6H12-2+HO2 3.663E+20 -2.48 2.164E+04 !REV/ 1.620E+11 0.00 1.269E+04 / !C6H12OOH3-4<=>C6H12-3+HO2 2.682E+20 -2.41 2.173E+04 !REV/ 3.236E+11 0.00 1.269E+04 / C6H12OOH1-3<=>OH+CH2O+C5H10-1 7.703E+13 -0.16 3.009E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH2-4<=>OH+CH3CHO+C4H8-1 2.933E+18 -1.70 2.408E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH3-5<=>OH+C2H5CHO+C3H6 1.171E+17 -1.31 2.888E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH3-1<=>OH+CH3CHO+C2H4+C2H4 7.326E+18 -1.74 2.742E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12OOH1-2O2<=>C6H12OOH1-2+O2 8.868E+22 -2.31 3.798E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H12OOH1-3O2<=>C6H12OOH1-3+O2 8.868E+22 -2.31 3.798E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H12OOH1-4O2<=>C6H12OOH1-4+O2 8.868E+22 -2.31 3.798E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H12OOH1-5O2<=>C6H12OOH1-5+O2 8.868E+22 -2.31 3.798E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H12OOH2-1O2<=>C6H12OOH2-1+O2 1.463E+20 -1.64 3.567E+04 REV/ 4.520E+12 0.00 0.000E+00 / C6H12OOH2-3O2<=>C6H12OOH2-3+O2 4.792E+22 -2.33 3.796E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H12OOH2-4O2<=>C6H12OOH2-4+O2 4.792E+22 -2.33 3.796E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H12OOH2-5O2<=>C6H12OOH2-5+O2 4.792E+22 -2.33 3.796E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H12OOH2-6O2<=>C6H12OOH2-6+O2 1.463E+20 -1.64 3.567E+04 REV/ 4.520E+12 0.00 0.000E+00 / C6H12OOH3-1O2<=>C6H12OOH3-1+O2 1.463E+20 -1.64 3.567E+04 REV/ 4.520E+12 0.00 0.000E+00 / C6H12OOH3-2O2<=>C6H12OOH3-2+O2 4.792E+22 -2.33 3.796E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H12OOH3-4O2<=>C6H12OOH3-4+O2 4.792E+22 -2.33 3.796E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H12OOH3-5O2<=>C6H12OOH3-5+O2 4.792E+22 -2.33 3.796E+04 REV/ 7.540E+12 0.00 0.000E+00 / C6H12OOH3-6O2<=>C6H12OOH3-6+O2 1.463E+20 -1.64 3.567E+04 REV/ 4.520E+12 0.00 0.000E+00 / ! ! ! C6H12OOH1-2O2<=>NC6KET12+OH 2.000E+11 0.00 2.600E+04 !REV/ 2.607E-12 6.14 3.970E+04 / C6H12OOH1-3O2<=>NC6KET13+OH 2.500E+10 0.00 2.100E+04 !REV/ 8.825E+02 1.56 4.471E+04 / C6H12OOH1-4O2<=>NC6KET14+OH 3.125E+09 0.00 1.935E+04 !REV/ 1.103E+02 1.56 4.266E+04 / C6H12OOH1-5O2<=>NC6KET15+OH 3.906E+08 0.00 2.255E+04 !REV/ 1.379E+01 1.56 4.586E+04 / C6H12OOH2-1O2<=>NC6KET21+OH 1.000E+11 0.00 2.345E+04 !REV/ 2.253E+02 1.91 5.003E+04 / C6H12OOH2-3O2<=>NC6KET23+OH 1.000E+11 0.00 2.345E+04 !REV/ 1.156E+03 1.79 4.909E+04 / C6H12OOH2-4O2<=>NC6KET24+OH 1.250E+10 0.00 1.745E+04 !REV/ 4.618E+01 1.97 4.388E+04 / C6H12OOH2-5O2<=>NC6KET25+OH 1.563E+09 0.00 1.565E+04 !REV/ 5.774E+00 1.97 4.208E+04 / C6H12OOH2-6O2<=>NC6KET26+OH 3.906E+08 0.00 2.255E+04 !REV/ 1.939E+00 1.92 4.859E+04 / C6H12OOH3-1O2<=>NC6KET31+OH 1.250E+10 0.00 1.745E+04 !REV/ 5.308E+01 1.91 4.419E+04 / C6H12OOH3-2O2<=>NC6KET32+OH 1.000E+11 0.00 2.345E+04 !REV/ 7.384E+02 1.82 4.935E+04 / C6H12OOH3-4O2<=>NC6KET34+OH 1.000E+11 0.00 2.345E+04 !REV/ 7.384E+02 1.82 4.935E+04 / C6H12OOH3-5O2<=>NC6KET35+OH 1.250E+10 0.00 1.745E+04 !REV/ 3.503E+01 1.98 4.416E+04 / C6H12OOH3-6O2<=>NC6KET36+OH 1.563E+09 0.00 1.565E+04 !REV/ 6.638E+00 1.91 4.239E+04 / ! ! ! NC6KET12<=>NC4H9CHO+HCO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET13<=>NC3H7CHO+CH2CHO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET14<=>C2H5CHO+CH2CH2CHO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET15<=>CH3CHO+C3H6CHO-1+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET21<=>CH2O+NC4H9CO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET23<=>NC3H7CHO+CH3CO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET24<=>C2H5CHO+CH3COCH2+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET25<=>CH3CHO+CH2CH2COCH3+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET26<=>CH2O+C3H6COCH3-1+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET31<=>CH2O+NC3H7COCH2+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET32<=>CH3CHO+NC3H7CO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET34<=>C2H5CHO+C2H5CO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET35<=>CH3CHO+C2H5COCH2+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC6KET36<=>CH2O+C2H5COC2H4P+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-2+OH<=>C2H3CHO+NC3H7+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-3+OH<=>C5H10-1+HCO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-4+OH<=>C4H8-1+CH2CHO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-5+OH<=>C3H6+CH2CH2CHO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-3+OH<=>C2H3COCH3+C2H5+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-4+OH<=>C4H8-1+CH3CO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-5+OH<=>C3H6+CH3COCH2+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O3-4+OH<=>C2H5COC2H3+CH3+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-2+OH<=>CH2CO+PC4H9+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-3+OH<=>C2H4+NC3H7CO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-4+OH<=>C2H4+C2H5COCH2+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-5+OH<=>C2H4+CH2CH2COCH3+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-3+OH<=>CH3CHCO+NC3H7+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-4+OH<=>C3H6+C2H5CO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-5+OH<=>CH3CHO+C4H71-3+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O3-4+OH<=>C2H5CHO+C3H5-S+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-2+HO2<=>C2H3CHO+NC3H7+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-3+HO2<=>C5H10-1+HCO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-4+HO2<=>C4H8-1+CH2CHO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-5+HO2<=>C3H6+CH2CH2CHO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-3+HO2<=>C2H3COCH3+C2H5+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-4+HO2<=>C4H8-1+CH3CO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-5+HO2<=>C3H6+CH3COCH2+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O3-4+HO2<=>C2H5COC2H3+CH3+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-2+HO2<=>CH2CO+PC4H9+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-3+HO2<=>C2H4+NC3H7CO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-4+HO2<=>C2H4+C2H5COCH2+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O1-5+HO2<=>C2H4+CH2CH2COCH3+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-3+HO2<=>CH3CHCO+NC3H7+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-4+HO2<=>C3H6+C2H5CO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O2-5+HO2<=>CH3CHO+C4H71-3+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C6H12O3-4+HO2<=>C2H5CHO+C3H5-S+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / ! ! NC4H9CHO+O2<=>NC4H9CO+HO2 2.000E+13 0.50 4.220E+04 REV/ 1.000E+07 0.00 4.000E+04 / NC4H9CHO+OH<=>NC4H9CO+H2O 2.690E+10 0.76 -3.400E+02 REV/ 2.143E+10 0.73 3.124E+04 / NC4H9CHO+H<=>NC4H9CO+H2 4.000E+13 0.00 4.200E+03 REV/ 1.800E+13 0.00 2.400E+04 / NC4H9CHO+O<=>NC4H9CO+OH 5.000E+12 0.00 1.790E+03 REV/ 1.000E+12 0.00 1.900E+04 / NC4H9CHO+HO2<=>NC4H9CO+H2O2 2.800E+12 0.00 1.360E+04 REV/ 1.000E+12 0.00 1.000E+04 / NC4H9CHO+CH3<=>NC4H9CO+CH4 1.700E+12 0.00 8.440E+03 REV/ 1.500E+13 0.00 2.800E+04 / NC4H9CHO+CH3O<=>NC4H9CO+CH3OH 1.150E+11 0.00 1.280E+03 REV/ 3.000E+11 0.00 1.800E+04 / NC4H9CHO+CH3O2<=>NC4H9CO+CH3O2H 1.000E+12 0.00 9.500E+03 REV/ 2.500E+10 0.00 1.000E+04 / NC4H9CHO+OH<=>C4H8CHO-1+H2O 5.270E+09 0.97 1.586E+03 REV/ 1.233E+09 0.95 2.104E+04 / NC4H9CHO+OH<=>C4H8CHO-2+H2O 4.670E+07 1.61 -3.500E+01 REV/ 6.837E+05 1.93 2.192E+04 / NC4H9CHO+OH<=>C4H8CHO-3+H2O 4.670E+07 1.61 -3.500E+01 REV/ 6.837E+05 1.93 2.192E+04 / NC4H9CHO+OH<=>C4H8CHO-4+H2O 4.670E+07 1.61 -3.500E+01 REV/ 1.202E+09 1.34 2.887E+04 / NC4H9CO<=>PC4H9+CO 1.000E+11 0.00 9.600E+03 REV/ 1.000E+11 0.00 0.000E+00 / C4H8CHO-1<=>C2H4+CH2CH2CHO 5.984E+18 -1.60 3.043E+04 REV/ 2.500E+11 0.00 7.800E+03 / C4H8CHO-2<=>C3H6+CH2CHO 2.984E+14 -0.76 2.332E+04 REV/ 1.000E+11 0.00 7.800E+03 / C4H8CHO-3<=>C4H8-1+HCO 4.797E+14 -0.72 2.435E+04 REV/ 1.000E+11 0.00 7.800E+03 / C4H8CHO-3<=>AC3H5CHO+CH3 3.643E+13 -0.36 3.033E+04 REV/ 1.000E+11 0.00 7.800E+03 / C4H8CHO-4<=>C2H3CHO+C2H5 1.863E+18 -1.30 3.083E+04 REV/ 1.000E+11 0.00 7.800E+03 / AC3H5CHO<=>C3H5-A+HCO 1.813E+19 -1.08 6.848E+04 REV/ 1.000E+13 0.00 0.000E+00 / AC3H5CHO+OH<=>AC3H5CO+H2O 2.690E+10 0.76 -3.400E+02 REV/ 1.741E+10 0.76 3.120E+04 / AC3H5CHO+OH<=>C2H3CHCHO+H2O 3.120E+06 2.00 -2.980E+02 REV/ 1.246E+08 1.79 3.493E+04 / AC3H5CHO+HO2<=>AC3H5CO+H2O2 3.000E+12 0.00 1.192E+04 REV/ 1.152E+13 -0.33 1.199E+04 / AC3H5CHO+HO2<=>C2H3CHCHO+H2O2 9.630E+03 2.60 1.391E+04 REV/ 2.283E+06 2.06 1.767E+04 / AC3H5CHO+CH3O2<=>AC3H5CO+CH3O2H 1.000E+12 0.00 1.192E+04 REV/ 1.579E+13 -0.51 1.127E+04 / AC3H5CHO+CH3O2<=>C2H3CHCHO+CH3O2H 1.990E+12 0.00 1.705E+04 REV/ 1.939E+15 -0.72 2.009E+04 / AC3H5CO<=>C3H5-A+CO 6.199E+15 -1.09 -3.300E+02 REV/ 1.500E+11 0.00 4.810E+03 / C2H3CHCHO+HO2=>C2H3CHO+HCO+OH 8.910E+12 0.00 0.000E+00 ! WJP: Reverse rate above collisonal. Make reaction one way. Reaction occurs in 2 steps NC3H7COCH3+OH<=>C3H6COCH3-1+H2O 2.065E+07 1.73 7.530E+02 REV/ 3.604E+06 1.75 2.017E+04 / NC3H7COCH3+OH<=>C3H6COCH3-2+H2O 3.615E+07 1.64 -2.470E+02 REV/ 3.668E+05 2.01 2.166E+04 / NC3H7COCH3+OH<=>C3H6COCH3-3+H2O 8.450E+11 0.00 -2.280E+02 REV/ 2.368E+13 -0.28 2.870E+04 / NC3H7COCH3+OH<=>NC3H7COCH2+H2O 5.100E+11 0.00 1.192E+03 REV/ 9.286E+13 -0.74 2.773E+04 / NC3H7COCH3+HO2<=>C3H6COCH3-1+H2O2 2.380E+04 2.55 1.649E+04 REV/ 2.465E+04 2.24 4.442E+03 / NC3H7COCH3+HO2<=>C3H6COCH3-2+H2O2 5.600E+12 0.00 1.770E+04 REV/ 3.373E+11 0.05 8.142E+03 / NC3H7COCH3+HO2<=>C3H6COCH3-3+H2O2 2.000E+11 0.00 8.698E+03 REV/ 3.327E+13 -0.60 6.160E+03 / NC3H7COCH3+HO2<=>NC3H7COCH2+H2O2 2.380E+04 2.55 1.469E+04 REV/ 2.572E+07 1.48 9.762E+03 / NC3H7COCH3+CH3O2<=>C3H6COCH3-1+CH3O2H 3.010E+12 0.00 1.938E+04 REV/ 1.281E+13 -0.49 6.607E+03 / NC3H7COCH3+CH3O2<=>C3H6COCH3-2+CH3O2H 1.990E+12 0.00 1.705E+04 REV/ 4.926E+11 -0.13 6.774E+03 / NC3H7COCH3+CH3O2<=>C3H6COCH3-3+CH3O2H 2.000E+12 0.00 1.525E+04 REV/ 1.367E+15 -0.78 1.199E+04 / NC3H7COCH3+CH3O2<=>NC3H7COCH2+CH3O2H 3.010E+12 0.00 1.758E+04 REV/ 1.337E+16 -1.25 1.193E+04 / C3H6COCH3-1<=>C2H4+CH3COCH2 2.904E+16 -1.21 2.700E+04 REV/ 1.000E+11 0.00 8.600E+03 / C3H6COCH3-2<=>C3H6+CH3CO 2.719E+16 -1.05 2.559E+04 REV/ 1.000E+11 0.00 7.800E+03 / C3H6COCH3-3<=>C2H3COCH3+CH3 9.615E+15 -0.75 3.239E+04 REV/ 1.000E+11 0.00 7.800E+03 / NC3H7COCH2<=>NC3H7+CH2CO 1.226E+18 -1.40 4.345E+04 REV/ 1.000E+11 0.00 1.160E+04 / C2H5COC2H5+OH<=>C2H5COC2H4P+H2O 1.054E+10 0.97 1.586E+03 REV/ 1.194E+09 0.95 2.103E+04 / C2H5COC2H5+OH<=>C2H5COC2H4S+H2O 1.690E+12 0.00 -2.280E+02 REV/ 3.296E+13 -0.32 2.874E+04 / C2H5COC2H5+HO2<=>C2H5COC2H4P+H2O2 4.760E+04 2.55 1.649E+04 REV/ 3.201E+04 2.20 4.472E+03 / C2H5COC2H5+HO2<=>C2H5COC2H4S+H2O2 4.000E+11 0.00 8.698E+03 REV/ 4.631E+13 -0.65 6.200E+03 / C2H5COC2H5+O2<=>C2H5COC2H4P+HO2 4.100E+13 0.00 5.131E+04 REV/ 1.949E+10 0.31 -1.882E+03 / C2H5COC2H5+O2<=>C2H5COC2H4S+HO2 3.100E+13 0.00 4.197E+04 REV/ 2.537E+12 0.00 -1.702E+03 / C2H5COC2H5+H<=>C2H5COC2H4P+H2 1.832E+07 2.00 7.700E+03 REV/ 4.794E+05 1.98 1.199E+04 / C2H5COC2H5+H<=>C2H5COC2H4S+H2 8.960E+06 2.00 3.200E+03 REV/ 4.036E+07 1.68 1.701E+04 / C2H5COC2H5+C2H3<=>C2H5COC2H4P+C2H4 1.000E+12 0.00 1.040E+04 REV/ 3.850E+08 0.81 1.404E+04 / C2H5COC2H5+C2H3<=>C2H5COC2H4S+C2H4 6.000E+11 0.00 5.600E+03 REV/ 3.976E+10 0.50 1.876E+04 / C2H5COC2H5+C2H5<=>C2H5COC2H4P+C2H6 1.000E+11 0.00 1.340E+04 REV/ 1.070E+13 -0.58 1.400E+04 / C2H5COC2H5+C2H5<=>C2H5COC2H4S+C2H6 6.000E+10 0.00 8.600E+03 REV/ 1.105E+15 -0.89 1.872E+04 / C2H5COC2H5+CH3O<=>C2H5COC2H4P+CH3OH 4.340E+11 0.00 6.460E+03 REV/ 5.475E+09 0.00 9.020E+03 / C2H5COC2H5+CH3O<=>C2H5COC2H4S+CH3OH 2.900E+11 0.00 2.771E+03 REV/ 6.298E+11 -0.30 1.485E+04 / C2H5COC2H5+CH3O2<=>C2H5COC2H4P+CH3O2H 6.020E+12 0.00 1.938E+04 REV/ 1.664E+13 -0.52 6.642E+03 / C2H5COC2H5+CH3O2<=>C2H5COC2H4S+CH3O2H 4.000E+12 0.00 1.525E+04 REV/ 1.903E+15 -0.83 1.203E+04 / C2H5COC2H4P<=>C2H5CO+C2H4 1.769E+17 -1.46 2.954E+04 REV/ 8.000E+10 0.00 1.130E+04 / C2H5COC2H4S<=>C2H5COC2H3+H 8.704E+16 -0.82 4.213E+04 REV/ 1.300E+13 0.00 1.560E+03 / C2H5COC2H3+OH<=>C2H5COCH2+CH2O 1.000E+10 0.00 0.000E+00 REV/ 1.673E+11 -0.39 1.822E+04 / C2H5COC2H3+OH<=>PC2H4COC2H3+H2O 7.550E+09 0.97 1.586E+03 REV/ 1.285E+08 2.53 2.021E+04 / C2H5COC2H3+OH<=>SC2H4COC2H3+H2O 8.450E+11 0.00 -2.280E+02 REV/ 1.350E+13 -0.20 2.860E+04 / C2H5COC2H3+HO2<=>C2H5CO+CH2CHO+OH 6.030E+09 0.00 7.949E+03 REV/ 1.000E+00 0.00 0.000E+00 / C2H5COC2H3+HO2<=>PC2H4COC2H3+H2O2 2.380E+04 2.55 1.649E+04 REV/ 2.405E+03 3.78 3.652E+03 / C2H5COC2H3+HO2<=>SC2H4COC2H3+H2O2 2.000E+11 0.00 8.698E+03 REV/ 1.896E+13 -0.53 6.065E+03 / C2H5COC2H3+CH3O2<=>C2H5CO+CH2CHO+CH3O 3.970E+11 0.00 1.705E+04 REV/ 1.000E+00 0.00 0.000E+00 / C2H5COC2H3+CH3O2<=>PC2H4COC2H3+CH3O2H 3.010E+12 0.00 1.938E+04 REV/ 1.250E+12 1.06 5.822E+03 / C2H5COC2H3+CH3O2<=>SC2H4COC2H3+CH3O2H 2.000E+12 0.00 1.525E+04 REV/ 7.793E+14 -0.71 1.190E+04 / PC2H4COC2H3<=>C2H3CO+C2H4 5.263E+14 0.38 2.146E+04 REV/ 8.000E+10 0.00 1.130E+04 / SC2H4COC2H3<=>CH3CHCO+C2H3 1.637E+16 -0.74 5.459E+04 REV/ 8.000E+10 0.00 1.260E+04 / ! ! ! NC7H16<=>H+C7H15-1 2.680E+88 -21.17 1.428E+05 REV/ 7.264E+84 -20.81 4.156E+04 / NC7H16<=>H+C7H15-2 1.300E+88 -21.01 1.395E+05 REV/ 2.263E+83 -20.31 4.083E+04 / NC7H16<=>H+C7H15-3 1.300E+88 -21.01 1.395E+05 REV/ 2.263E+83 -20.31 4.083E+04 / NC7H16<=>H+C7H15-4 6.500E+87 -21.01 1.395E+05 REV/ 2.255E+83 -20.31 4.083E+04 / NC7H16(+M)<=>C6H13-1+CH3(+M) 4.325E+24 -2.12 8.990E+04 LOW / 4.9630E+42 -7.7800E+00 4.2800E+04 / TROE / 8.9200E-01 1.0000E+10 2.2280E+00 1.7980E+09 / NC7H16(+M)<=>C5H11-1+C2H5(+M) 6.818E+26 -2.70 8.891E+04 LOW / 3.7530E+48 -9.4600E+00 4.1310E+04 / TROE / 9.0000E-02 3.6556E+00 1.0000E+10 9.3300E+09 / NC7H16(+M)<=>PC4H9+NC3H7(+M) 1.362E+26 -2.53 8.876E+04 LOW / 6.5090E+48 -9.5700E+00 4.1290E+04 / TROE / 9.1100E-01 1.0000E+10 2.2382E+01 5.0000E+09 / NC7H16+H<=>C7H15-1+H2 1.880E+05 2.75 6.280E+03 REV/ 2.037E+01 3.38 8.618E+03 / NC7H16+H<=>C7H15-2+H2 2.600E+06 2.40 4.471E+03 REV/ 1.807E+01 3.38 9.318E+03 / NC7H16+H<=>C7H15-3+H2 2.600E+06 2.40 4.471E+03 REV/ 1.807E+01 3.38 9.318E+03 / NC7H16+H<=>C7H15-4+H2 1.300E+06 2.40 4.471E+03 REV/ 1.800E+01 3.38 9.318E+03 / NC7H16+O<=>C7H15-1+OH 1.930E+05 2.68 3.716E+03 REV/ 1.085E+01 3.29 4.642E+03 / NC7H16+O<=>C7H15-2+OH 9.540E+04 2.71 2.106E+03 REV/ 3.481E-01 3.67 5.541E+03 / NC7H16+O<=>C7H15-3+OH 9.540E+04 2.71 2.106E+03 REV/ 3.481E-01 3.67 5.541E+03 / NC7H16+O<=>C7H15-4+OH 4.770E+04 2.71 2.106E+03 REV/ 3.468E-01 3.67 5.541E+03 / NC7H16+OH<=>C7H15-1+H2O 2.570E+07 1.80 9.540E+02 REV/ 2.952E+04 2.33 1.818E+04 / NC7H16+OH<=>C7H15-2+H2O 4.900E+06 2.00 -5.960E+02 REV/ 3.624E+02 2.87 1.914E+04 / NC7H16+OH<=>C7H15-3+H2O 4.900E+06 2.00 -5.960E+02 REV/ 3.624E+02 2.87 1.914E+04 / NC7H16+OH<=>C7H15-4+H2O 2.450E+06 2.00 -5.960E+02 REV/ 3.610E+02 2.87 1.914E+04 / NC7H16+HO2<=>C7H15-1+H2O2 4.080E+01 3.59 1.716E+04 REV/ 2.557E+00 3.53 3.498E+03 / NC7H16+HO2<=>C7H15-2+H2O2 1.264E+02 3.37 1.372E+04 REV/ 4.982E-01 3.66 2.562E+03 / NC7H16+HO2<=>C7H15-3+H2O2 1.264E+02 3.37 1.372E+04 REV/ 4.982E-01 3.66 2.562E+03 / NC7H16+HO2<=>C7H15-4+H2O2 6.320E+01 3.37 1.372E+04 REV/ 4.952E-01 3.66 2.562E+03 / NC7H16+CH3<=>C7H15-1+CH4 9.040E-01 3.65 7.154E+03 REV/ 8.935E-02 3.84 1.103E+04 / NC7H16+CH3<=>C7H15-2+CH4 5.410E+04 2.26 7.287E+03 REV/ 3.432E+02 2.79 1.367E+04 / NC7H16+CH3<=>C7H15-3+CH4 5.410E+04 2.26 7.287E+03 REV/ 3.432E+02 2.79 1.367E+04 / NC7H16+CH3<=>C7H15-4+CH4 2.705E+04 2.26 7.287E+03 REV/ 3.419E+02 2.79 1.367E+04 / NC7H16+O2<=>C7H15-1+HO2 4.200E+13 0.00 5.280E+04 REV/ 2.386E+10 0.28 4.530E+02 / NC7H16+O2<=>C7H15-2+HO2 2.800E+13 0.00 5.015E+04 REV/ 1.000E+09 0.63 3.090E+02 / NC7H16+O2<=>C7H15-3+HO2 2.800E+13 0.00 5.015E+04 REV/ 1.000E+09 0.63 3.090E+02 / NC7H16+O2<=>C7H15-4+HO2 1.400E+13 0.00 5.015E+04 REV/ 9.941E+08 0.63 3.090E+02 / NC7H16+C2H5<=>C7H15-1+C2H6 1.000E+11 0.00 1.340E+04 REV/ 3.200E+11 0.00 1.230E+04 / NC7H16+C2H5<=>C7H15-2+C2H6 1.000E+11 0.00 1.040E+04 REV/ 1.000E+11 0.00 1.290E+04 / NC7H16+C2H5<=>C7H15-3+C2H6 1.000E+11 0.00 1.040E+04 REV/ 1.000E+11 0.00 1.290E+04 / NC7H16+C2H5<=>C7H15-4+C2H6 5.000E+10 0.00 1.040E+04 REV/ 1.000E+11 0.00 1.290E+04 / NC7H16+CH3O<=>C7H15-1+CH3OH 3.160E+11 0.00 7.000E+03 REV/ 1.200E+10 0.00 9.200E+03 / NC7H16+CH3O<=>C7H15-2+CH3OH 2.190E+11 0.00 5.000E+03 REV/ 8.900E+09 0.00 7.200E+03 / NC7H16+CH3O<=>C7H15-3+CH3OH 2.190E+11 0.00 5.000E+03 REV/ 8.900E+09 0.00 7.200E+03 / NC7H16+CH3O<=>C7H15-4+CH3OH 1.095E+11 0.00 5.000E+03 REV/ 8.900E+09 0.00 7.200E+03 / NC7H16+C2H3<=>C7H15-1+C2H4 1.000E+12 0.00 1.800E+04 REV/ 2.570E+12 0.00 2.540E+04 / NC7H16+C2H3<=>C7H15-2+C2H4 8.000E+11 0.00 1.680E+04 REV/ 2.000E+12 0.00 2.420E+04 / NC7H16+C2H3<=>C7H15-3+C2H4 8.000E+11 0.00 1.680E+04 REV/ 2.000E+12 0.00 2.420E+04 / NC7H16+C2H3<=>C7H15-4+C2H4 4.000E+11 0.00 1.680E+04 REV/ 2.000E+12 0.00 2.420E+04 / NC7H16+CH3O2<=>C7H15-1+CH3O2H 1.386E+00 3.97 1.828E+04 REV/ 1.690E+00 3.46 3.024E+03 / NC7H16+CH3O2<=>C7H15-2+CH3O2H 2.037E+01 3.58 1.481E+04 REV/ 1.562E+00 3.42 2.054E+03 / NC7H16+CH3O2<=>C7H15-3+CH3O2H 2.037E+01 3.58 1.481E+04 REV/ 1.562E+00 3.42 2.054E+03 / NC7H16+CH3O2<=>C7H15-4+CH3O2H 1.019E+01 3.58 1.481E+04 REV/ 1.553E+00 3.42 2.054E+03 / NC7H16+O2CHO<=>C7H15-1+HO2CHO 1.680E+13 0.00 2.044E+04 REV/ 1.170E+03 2.25 3.057E+03 / NC7H16+O2CHO<=>C7H15-2+HO2CHO 1.120E+13 0.00 1.769E+04 REV/ 2.482E+01 2.64 2.823E+03 / NC7H16+O2CHO<=>C7H15-3+HO2CHO 1.120E+13 0.00 1.769E+04 REV/ 2.482E+01 2.64 2.823E+03 / NC7H16+O2CHO<=>C7H15-4+HO2CHO 5.600E+12 0.00 1.769E+04 REV/ 2.472E+01 2.64 2.823E+03 / NC7H16+C7H15O2-1<=>C7H15-1+C7H15O2H-1 1.210E+13 0.00 2.043E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-2<=>C7H15-1+C7H15O2H-2 1.210E+13 0.00 2.043E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-3<=>C7H15-1+C7H15O2H-3 1.210E+13 0.00 2.043E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-4<=>C7H15-1+C7H15O2H-4 1.210E+13 0.00 2.043E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-1<=>C7H15-2+C7H15O2H-1 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-2<=>C7H15-2+C7H15O2H-2 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-3<=>C7H15-2+C7H15O2H-3 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-4<=>C7H15-2+C7H15O2H-4 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-1<=>C7H15-3+C7H15O2H-1 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-2<=>C7H15-3+C7H15O2H-2 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-3<=>C7H15-3+C7H15O2H-3 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-4<=>C7H15-3+C7H15O2H-4 8.064E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-1<=>C7H15-4+C7H15O2H-1 4.032E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-2<=>C7H15-4+C7H15O2H-2 4.032E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-3<=>C7H15-4+C7H15O2H-3 4.032E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15O2-4<=>C7H15-4+C7H15O2H-4 4.032E+12 0.00 1.770E+04 REV/ 1.440E+10 0.00 1.500E+04 / NC7H16+C7H15-1<=>C7H15-2+NC7H16 1.000E+11 0.00 1.040E+04 REV/ 1.500E+11 0.00 1.230E+04 / NC7H16+C7H15-1<=>C7H15-3+NC7H16 1.000E+11 0.00 1.040E+04 REV/ 1.500E+11 0.00 1.230E+04 / NC7H16+C7H15-1<=>C7H15-4+NC7H16 5.000E+10 0.00 1.040E+04 REV/ 1.500E+11 0.00 1.230E+04 / NC7H16+C7H15-2<=>C7H15-3+NC7H16 1.000E+11 0.00 1.040E+04 REV/ 1.000E+11 0.00 1.040E+04 / NC7H16+C7H15-2<=>C7H15-4+NC7H16 5.000E+10 0.00 1.040E+04 REV/ 1.000E+11 0.00 1.040E+04 / NC7H16+C7H15-3<=>C7H15-4+NC7H16 5.000E+10 0.00 1.040E+04 REV/ 1.000E+11 0.00 1.040E+04 / C7H15-1<=>C5H11-1+C2H4 1.227E+19 -1.91 3.140E+04 REV/ 1.000E+11 0.00 8.200E+03 / C7H15-1<=>C7H14-1+H 9.648E+13 -0.26 3.601E+04 REV/ 1.000E+13 0.00 2.900E+03 / C7H15-2<=>PC4H9+C3H6 9.764E+18 -1.79 3.136E+04 REV/ 1.000E+11 0.00 8.200E+03 / C7H15-2<=>C7H14-1+H 6.067E+12 0.09 3.681E+04 REV/ 1.000E+13 0.00 1.200E+03 / C7H15-2<=>C7H14-2+H 1.229E+13 -0.08 3.564E+04 REV/ 1.000E+13 0.00 2.900E+03 / C7H15-3<=>C4H8-1+NC3H7 6.165E+18 -1.71 3.096E+04 REV/ 1.000E+11 0.00 7.700E+03 / C7H15-3<=>C6H12-1+CH3 2.698E+17 -1.35 3.148E+04 REV/ 1.750E+11 0.00 7.200E+03 / C7H15-3<=>C7H14-2+H 1.229E+13 -0.08 3.564E+04 REV/ 1.000E+13 0.00 2.900E+03 / C7H15-3<=>C7H14-3+H 9.152E+12 -0.02 3.573E+04 REV/ 1.000E+13 0.00 2.900E+03 / C7H15-4<=>C2H5+C5H10-1 1.143E+18 -1.34 3.143E+04 REV/ 1.000E+11 0.00 8.200E+03 / C7H15-4<=>C7H14-3+H 1.819E+13 -0.02 3.573E+04 REV/ 1.000E+13 0.00 2.900E+03 / C7H15-1+O2<=>C7H14-1+HO2 3.000E-09 0.00 3.000E+03 REV/ 6.517E-10 0.18 1.876E+04 / C7H15-2+O2<=>C7H14-1+HO2 4.500E-09 0.00 5.020E+03 REV/ 1.532E-08 -0.16 1.827E+04 / C7H15-2+O2<=>C7H14-2+HO2 3.000E-09 0.00 3.000E+03 REV/ 5.040E-09 0.01 1.912E+04 / C7H15-3+O2<=>C7H14-2+HO2 3.000E-09 0.00 3.000E+03 REV/ 5.040E-09 0.01 1.912E+04 / C7H15-3+O2<=>C7H14-3+HO2 3.000E-09 0.00 3.000E+03 REV/ 6.769E-09 -0.05 1.903E+04 / C7H15-4+O2<=>C7H14-3+HO2 6.000E-09 0.00 3.000E+03 REV/ 6.795E-09 -0.05 1.903E+04 / C7H15-1<=>C7H15-3 1.386E+09 0.98 3.376E+04 REV/ 8.716E+07 1.33 3.627E+04 / C7H15-1<=>C7H15-4 2.541E+09 0.35 1.976E+04 REV/ 3.176E+08 0.70 2.227E+04 / C7H15-2<=>C7H15-3 9.587E+08 1.39 3.970E+04 REV/ 9.587E+08 1.39 3.970E+04 / C7H15-1<=>C7H15-2 5.478E+08 1.62 3.876E+04 REV/ 3.445E+07 1.97 4.127E+04 / C7H14-1+H<=>C7H131-3+H2 3.376E+05 2.36 2.070E+02 REV/ 4.393E+06 2.10 2.062E+04 / C7H14-1+H<=>C7H131-4+H2 1.300E+06 2.40 4.471E+03 REV/ 3.834E+03 2.74 1.154E+04 / C7H14-1+H<=>C7H131-5+H2 1.300E+06 2.40 4.471E+03 REV/ 3.834E+03 2.74 1.154E+04 / C7H14-1+H<=>C7H131-6+H2 1.300E+06 2.40 4.471E+03 REV/ 3.834E+03 2.74 1.154E+04 / C7H14-1+H<=>C7H131-7+H2 6.650E+05 2.54 6.756E+03 REV/ 3.056E+04 2.54 1.132E+04 / C7H14-1+OH<=>C7H131-3+H2O 2.764E+04 2.64 -1.919E+03 REV/ 1.557E+06 2.38 3.365E+04 / C7H14-1+OH<=>C7H131-4+H2O 4.670E+07 1.61 -3.500E+01 REV/ 5.963E+05 1.95 2.219E+04 / C7H14-1+OH<=>C7H131-5+H2O 4.670E+07 1.61 -3.500E+01 REV/ 5.963E+05 1.95 2.219E+04 / C7H14-1+OH<=>C7H131-6+H2O 4.670E+07 1.61 -3.500E+01 REV/ 5.963E+05 1.95 2.219E+04 / C7H14-1+OH<=>C7H131-7+H2O 5.270E+09 0.97 1.586E+03 REV/ 1.049E+09 0.97 2.130E+04 / C7H14-1+CH3<=>C7H131-3+CH4 3.690E+00 3.31 4.002E+03 REV/ 1.254E+03 3.05 2.489E+04 / C7H14-1+CH3<=>C7H131-4+CH4 1.510E+00 3.46 5.481E+03 REV/ 1.163E-01 3.80 1.303E+04 / C7H14-1+CH3<=>C7H131-5+CH4 1.510E+00 3.46 5.481E+03 REV/ 1.163E-01 3.80 1.303E+04 / C7H14-1+CH3<=>C7H131-6+CH4 1.510E+00 3.46 5.481E+03 REV/ 1.163E-01 3.80 1.303E+04 / C7H14-1+CH3<=>C7H131-7+CH4 4.521E-01 3.65 7.154E+03 REV/ 5.427E-01 3.65 1.219E+04 / C7H14-1+HO2<=>C7H131-3+H2O2 4.820E+03 2.55 1.053E+04 REV/ 1.612E+06 1.96 1.463E+04 / C7H14-1+HO2<=>C7H131-4+H2O2 9.640E+03 2.60 1.391E+04 REV/ 7.307E+02 2.62 4.672E+03 / C7H14-1+HO2<=>C7H131-5+H2O2 9.640E+03 2.60 1.391E+04 REV/ 7.307E+02 2.62 4.672E+03 / C7H14-1+HO2<=>C7H131-6+H2O2 9.640E+03 2.60 1.391E+04 REV/ 7.307E+02 2.62 4.672E+03 / C7H14-1+HO2<=>C7H131-7+H2O2 2.380E+04 2.55 1.649E+04 REV/ 2.811E+04 2.22 4.746E+03 / C7H14-1+CH3O2<=>C7H131-3+CH3O2H 4.820E+03 2.55 1.053E+04 REV/ 3.357E+06 1.79 1.161E+04 / C7H14-1+CH3O2<=>C7H131-4+CH3O2H 9.640E+03 2.60 1.391E+04 REV/ 1.521E+03 2.44 1.652E+03 / C7H14-1+CH3O2<=>C7H131-5+CH3O2H 9.640E+03 2.60 1.391E+04 REV/ 1.521E+03 2.44 1.652E+03 / C7H14-1+CH3O2<=>C7H131-6+CH3O2H 9.640E+03 2.60 1.391E+04 REV/ 1.521E+03 2.44 1.652E+03 / C7H14-1+CH3O2<=>C7H131-7+CH3O2H 2.380E+04 2.55 1.649E+04 REV/ 5.853E+04 2.04 1.726E+03 / C7H14-1+CH3O<=>C7H131-3+CH3OH 4.000E+01 2.90 8.609E+03 REV/ 2.510E+02 2.66 2.729E+04 / C7H14-1+CH3O<=>C7H131-4+CH3OH 1.450E+11 0.00 4.571E+03 REV/ 2.062E+08 0.37 9.911E+03 / C7H14-1+CH3O<=>C7H131-5+CH3OH 1.450E+11 0.00 4.571E+03 REV/ 2.062E+08 0.37 9.911E+03 / C7H14-1+CH3O<=>C7H131-6+CH3OH 1.450E+11 0.00 4.571E+03 REV/ 2.062E+08 0.37 9.911E+03 / C7H14-1+CH3O<=>C7H131-7+CH3OH 2.170E+11 0.00 6.458E+03 REV/ 4.808E+09 0.02 9.288E+03 / C7H14-2+H<=>C7H131-3+H2 1.730E+05 2.50 2.492E+03 REV/ 4.561E+06 2.06 2.003E+04 / C7H14-2+H<=>C7H132-4+H2 3.376E+05 2.36 2.070E+02 REV/ 4.400E+06 2.10 2.059E+04 / C7H14-2+H<=>C7H132-5+H2 1.300E+06 2.40 4.471E+03 REV/ 3.843E+03 2.74 1.152E+04 / C7H14-2+H<=>C7H132-6+H2 1.300E+06 2.40 4.471E+03 REV/ 3.843E+03 2.74 1.152E+04 / C7H14-2+H<=>C7H132-7+H2 6.651E+05 2.54 6.756E+03 REV/ 3.149E+04 2.53 1.130E+04 / C7H14-2+OH<=>C7H131-3+H2O 3.120E+06 2.00 -2.980E+02 REV/ 3.561E+08 1.56 3.240E+04 / C7H14-2+OH<=>C7H132-4+H2O 2.764E+04 2.64 -1.919E+03 REV/ 1.560E+06 2.38 3.362E+04 / C7H14-2+OH<=>C7H132-5+H2O 4.670E+05 1.61 -3.500E+01 REV/ 5.978E+03 1.95 2.217E+04 / C7H14-2+OH<=>C7H132-6+H2O 4.670E+05 1.61 -3.500E+01 REV/ 5.978E+03 1.95 2.217E+04 / C7H14-2+OH<=>C7H132-7+H2O 5.270E+09 0.97 1.586E+03 REV/ 1.080E+09 0.96 2.128E+04 / C7H14-2+CH3<=>C7H131-3+CH4 2.210E+00 3.50 5.675E+03 REV/ 1.522E+03 3.06 2.370E+04 / C7H14-2+CH3<=>C7H132-4+CH4 3.690E+00 3.31 4.002E+03 REV/ 1.256E+03 3.05 2.486E+04 / C7H14-2+CH3<=>C7H132-5+CH4 1.510E+00 3.46 5.481E+03 REV/ 1.166E-01 3.80 1.301E+04 / C7H14-2+CH3<=>C7H132-6+CH4 1.510E+00 3.46 5.481E+03 REV/ 1.166E-01 3.80 1.301E+04 / C7H14-2+CH3<=>C7H132-7+CH4 4.521E-01 3.65 7.154E+03 REV/ 5.591E-01 3.64 1.217E+04 / C7H14-2+HO2<=>C7H131-3+H2O2 9.639E+03 2.60 1.391E+04 REV/ 6.531E+06 1.84 1.514E+04 / C7H14-2+HO2<=>C7H132-4+H2O2 4.820E+03 2.55 1.053E+04 REV/ 1.615E+06 1.96 1.460E+04 / C7H14-2+HO2<=>C7H132-5+H2O2 9.640E+03 2.60 1.391E+04 REV/ 7.325E+02 2.62 4.652E+03 / C7H14-2+HO2<=>C7H132-6+H2O2 9.640E+03 2.60 1.391E+04 REV/ 7.325E+02 2.62 4.652E+03 / C7H14-2+HO2<=>C7H132-7+H2O2 2.380E+04 2.55 1.649E+04 REV/ 2.896E+04 2.21 4.726E+03 / C7H14-2+CH3O2<=>C7H131-3+CH3O2H 9.639E+03 2.60 1.391E+04 REV/ 1.360E+07 1.66 1.212E+04 / C7H14-2+CH3O2<=>C7H132-4+CH3O2H 4.820E+03 2.55 1.053E+04 REV/ 3.362E+06 1.79 1.158E+04 / C7H14-2+CH3O2<=>C7H132-5+CH3O2H 9.640E+03 2.60 1.391E+04 REV/ 1.525E+03 2.44 1.632E+03 / C7H14-2+CH3O2<=>C7H132-6+CH3O2H 9.640E+03 2.60 1.391E+04 REV/ 1.525E+03 2.44 1.632E+03 / C7H14-2+CH3O2<=>C7H132-7+CH3O2H 2.380E+04 2.55 1.649E+04 REV/ 6.030E+04 2.04 1.706E+03 / C7H14-2+CH3O<=>C7H131-3+CH3OH 9.000E+01 2.95 1.199E+04 REV/ 1.144E+03 2.54 2.780E+04 / C7H14-2+CH3O<=>C7H132-4+CH3OH 4.000E+01 2.90 8.609E+03 REV/ 2.513E+02 2.66 2.726E+04 / C7H14-2+CH3O<=>C7H132-5+CH3OH 1.450E+11 0.00 4.571E+03 REV/ 2.067E+08 0.37 9.891E+03 / C7H14-2+CH3O<=>C7H132-6+CH3OH 1.450E+11 0.00 4.571E+03 REV/ 2.067E+08 0.37 9.891E+03 / C7H14-2+CH3O<=>C7H132-7+CH3OH 2.170E+11 0.00 6.458E+03 REV/ 4.953E+09 0.02 9.268E+03 / C7H14-3+H<=>C7H133-1+H2 6.651E+05 2.54 6.756E+03 REV/ 3.097E+04 2.53 1.126E+04 / C7H14-3+H<=>C7H132-4+H2 3.376E+05 2.36 2.070E+02 REV/ 3.276E+06 2.16 2.068E+04 / C7H14-3+H<=>C7H133-5+H2 3.376E+05 2.36 2.070E+02 REV/ 4.380E+06 2.10 2.056E+04 / C7H14-3+H<=>C7H133-6+H2 1.300E+06 2.40 4.471E+03 REV/ 3.916E+03 2.74 1.149E+04 / C7H14-3+H<=>C7H133-7+H2 6.651E+05 2.54 6.756E+03 REV/ 3.097E+04 2.53 1.126E+04 / C7H14-3+OH<=>C7H133-1+H2O 1.054E+10 0.97 1.586E+03 REV/ 2.125E+09 0.96 2.124E+04 / C7H14-3+OH<=>C7H132-4+H2O 2.764E+04 2.64 -1.919E+03 REV/ 1.161E+06 2.44 3.371E+04 / C7H14-3+OH<=>C7H133-5+H2O 2.764E+04 2.64 -1.919E+03 REV/ 1.552E+06 2.38 3.359E+04 / C7H14-3+OH<=>C7H133-6+H2O 4.670E+07 1.61 -3.500E+01 REV/ 6.091E+05 1.95 2.214E+04 / C7H14-3+OH<=>C7H133-7+H2O 1.054E+10 0.97 1.586E+03 REV/ 2.125E+09 0.96 2.124E+04 / C7H14-3+CH3<=>C7H133-1+CH4 9.042E-01 3.65 7.154E+03 REV/ 1.100E+00 3.64 1.213E+04 / C7H14-3+CH3<=>C7H132-4+CH4 3.690E+00 3.31 4.002E+03 REV/ 9.355E+02 3.11 2.495E+04 / C7H14-3+CH3<=>C7H133-5+CH4 3.690E+00 3.31 4.002E+03 REV/ 1.251E+03 3.05 2.483E+04 / C7H14-3+CH3<=>C7H133-6+CH4 1.510E+00 3.46 5.481E+03 REV/ 1.188E-01 3.80 1.298E+04 / C7H14-3+CH3<=>C7H133-7+CH4 9.042E-01 3.65 7.154E+03 REV/ 1.100E+00 3.64 1.213E+04 / C7H14-3+HO2<=>C7H133-1+H2O2 4.760E+04 2.55 1.649E+04 REV/ 5.697E+04 2.22 4.686E+03 / C7H14-3+HO2<=>C7H132-4+H2O2 4.820E+03 2.55 1.053E+04 REV/ 1.202E+06 2.03 1.469E+04 / C7H14-3+HO2<=>C7H133-5+H2O2 4.820E+03 2.55 1.053E+04 REV/ 1.607E+06 1.96 1.457E+04 / C7H14-3+HO2<=>C7H133-6+H2O2 9.640E+03 2.60 1.391E+04 REV/ 7.464E+02 2.61 4.622E+03 / C7H14-3+HO2<=>C7H133-7+H2O2 4.760E+04 2.55 1.649E+04 REV/ 5.697E+04 2.22 4.686E+03 / C7H14-3+CH3O2<=>C7H133-1+CH3O2H 4.760E+04 2.55 1.649E+04 REV/ 1.186E+05 2.04 1.666E+03 / C7H14-3+CH3O2<=>C7H132-4+CH3O2H 4.820E+03 2.55 1.053E+04 REV/ 2.503E+06 1.85 1.167E+04 / C7H14-3+CH3O2<=>C7H133-5+CH3O2H 4.820E+03 2.55 1.053E+04 REV/ 3.346E+06 1.79 1.155E+04 / C7H14-3+CH3O2<=>C7H133-6+CH3O2H 9.640E+03 2.60 1.391E+04 REV/ 1.554E+03 2.44 1.602E+03 / C7H14-3+CH3O2<=>C7H133-7+CH3O2H 4.760E+04 2.55 1.649E+04 REV/ 1.186E+05 2.04 1.666E+03 / C7H14-3+CH3O<=>C7H133-1+CH3OH 4.340E+11 0.00 6.458E+03 REV/ 9.743E+09 0.02 9.228E+03 / C7H14-3+CH3O<=>C7H132-4+CH3OH 4.000E+01 2.90 8.609E+03 REV/ 1.871E+02 2.73 2.735E+04 / C7H14-3+CH3O<=>C7H133-5+CH3OH 4.000E+01 2.90 8.609E+03 REV/ 2.502E+02 2.66 2.723E+04 / C7H14-3+CH3O<=>C7H133-6+CH3OH 1.450E+11 0.00 4.571E+03 REV/ 2.106E+08 0.37 9.861E+03 / C7H14-3+CH3O<=>C7H133-7+CH3OH 4.340E+11 0.00 6.458E+03 REV/ 9.743E+09 0.02 9.228E+03 / C7H131-3+HO2<=>C7H13O1-3+OH 9.640E+12 0.00 0.000E+00 REV/ 4.435E+15 -1.02 1.540E+04 / C7H131-3+CH3O2<=>C7H13O1-3+CH3O 9.640E+12 0.00 0.000E+00 REV/ 4.332E+17 -1.60 2.016E+04 / C7H131-3+C2H5O2<=>C7H13O1-3+C2H5O 9.640E+12 0.00 0.000E+00 REV/ 2.836E+14 -0.68 1.800E+04 / C7H131-3<=>C4H6+NC3H7 1.105E+19 -1.53 4.070E+04 REV/ 8.500E+10 0.00 8.300E+03 / C7H131-4<=>C5H10-1+C2H3 2.492E+12 0.03 3.730E+04 REV/ 8.500E+10 0.00 8.300E+03 / C7H131-4<=>C5H81-3+C2H5 2.289E+14 -0.68 2.205E+04 REV/ 8.500E+10 0.00 8.300E+03 / C7H131-5<=>C4H8-1+C3H5-A 6.177E+15 -1.18 1.798E+04 REV/ 5.000E+10 0.00 8.300E+03 / C7H131-6<=>C3H6+C4H71-4 1.238E+17 -1.17 3.074E+04 REV/ 1.000E+11 0.00 8.300E+03 / C7H131-7<=>C2H4+C5H91-5 9.416E+17 -1.56 3.118E+04 REV/ 1.000E+11 0.00 8.300E+03 / C7H132-4+HO2<=>C7H13O2-4+OH 9.640E+12 0.00 0.000E+00 REV/ 4.273E+15 -1.02 1.543E+04 / C7H132-4+CH3O2<=>C7H13O2-4+CH3O 9.640E+12 0.00 0.000E+00 REV/ 4.173E+17 -1.59 2.019E+04 / C7H132-4+C2H5O2<=>C7H13O2-4+C2H5O 9.640E+12 0.00 0.000E+00 REV/ 2.732E+14 -0.67 1.803E+04 / C7H132-5<=>C4H8-1+C3H5-S 9.419E+17 -1.49 4.426E+04 REV/ 1.000E+11 0.00 8.300E+03 / C7H132-6<=>C3H6+C4H71-3 2.189E+14 -0.74 1.774E+04 REV/ 1.000E+11 0.00 8.300E+03 / C7H132-7<=>C2H4+C5H92-5 9.786E+17 -1.57 3.116E+04 REV/ 1.000E+11 0.00 8.300E+03 / C7H133-1<=>C2H4+C5H91-1 1.007E+17 -1.32 4.399E+04 REV/ 1.000E+11 0.00 8.300E+03 / C7H133-5+HO2<=>C7H13O3-5+OH 9.640E+12 0.00 0.000E+00 REV/ 1.182E+15 -0.84 1.527E+04 / C7H133-5+CH3O2<=>C7H13O3-5+CH3O 9.640E+12 0.00 0.000E+00 REV/ 1.155E+17 -1.42 2.003E+04 / C7H133-5+C2H5O2<=>C7H13O3-5+C2H5O 9.640E+12 0.00 0.000E+00 REV/ 7.559E+13 -0.50 1.787E+04 / C7H133-6<=>C3H6+C4H71-1 1.354E+16 -0.92 4.356E+04 REV/ 1.000E+11 0.00 8.300E+03 / C7H133-7<=>C2H4+C5H91-3 2.274E+15 -1.20 1.805E+04 REV/ 1.000E+11 0.00 8.300E+03 / C7H13O1-3<=>C2H3CHO+PC4H9 9.625E+19 -1.96 1.085E+04 REV/ 1.000E+11 0.00 9.600E+03 / C7H13O1-3<=>NC4H9CHO+C2H3 1.026E+18 -1.51 2.330E+04 REV/ 1.000E+11 0.00 9.600E+03 / C7H13O2-4<=>SC3H5CHO+NC3H7 6.319E+19 -1.93 1.113E+04 REV/ 1.000E+11 0.00 9.600E+03 / C7H13O2-4<=>NC3H7CHO+C3H5-S 1.012E+22 -2.46 2.919E+04 REV/ 1.000E+11 0.00 9.600E+03 / C7H13O3-5<=>C4H7CHO1-1+C2H5 6.033E+18 -1.62 1.045E+04 REV/ 1.000E+11 0.00 9.600E+03 / C7H13O3-5<=>C2H5CHO+C4H71-1 6.425E+21 -2.43 3.009E+04 REV/ 1.000E+11 0.00 9.600E+03 / C7H14-1+OH<=>CH2O+C6H13-1 1.000E+11 0.00 -4.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14-1+OH<=>CH3CHO+C5H11-1 1.000E+11 0.00 -4.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14-2+OH<=>CH3CHO+C5H11-1 1.000E+11 0.00 -4.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14-2+OH<=>C2H5CHO+PC4H9 1.000E+11 0.00 -4.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14-3+OH<=>C2H5CHO+PC4H9 1.000E+11 0.00 -4.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14-1+O<=>CH2CHO+C5H11-1 1.000E+11 0.00 -1.050E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14-2+O<=>CH3CHO+C5H10-1 1.000E+11 0.00 -1.050E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14-3+O<=>CH3CHO+C5H10-1 1.000E+11 0.00 -1.050E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14-1<=>PC4H9+C3H5-A 3.170E+21 -1.62 7.533E+04 REV/ 1.000E+13 0.00 0.000E+00 / C7H14-2<=>C4H71-3+NC3H7 3.735E+21 -1.74 7.571E+04 REV/ 1.000E+13 0.00 0.000E+00 / C7H14-3<=>C5H91-3+C2H5 5.947E+21 -1.85 7.579E+04 REV/ 1.000E+13 0.00 0.000E+00 / C7H15O2-1<=>C7H15-1+O2 2.657E+20 -1.67 3.540E+04 REV/ 4.520E+12 0.00 0.000E+00 / C7H15O2-2<=>C7H15-2+O2 1.357E+23 -2.36 3.767E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H15O2-3<=>C7H15-3+O2 1.357E+23 -2.36 3.767E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H15O2-4<=>C7H15-4+O2 1.357E+23 -2.36 3.767E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H15-1+C7H15O2-1<=>C7H15O-1+C7H15O-1 7.000E+12 0.00 -1.000E+03 REV/ 1.116E+14 -0.23 3.025E+04 / C7H15-1+C7H15O2-2<=>C7H15O-1+C7H15O-2 7.000E+12 0.00 -1.000E+03 REV/ 6.348E+13 -0.16 2.988E+04 / C7H15-1+C7H15O2-3<=>C7H15O-1+C7H15O-3 7.000E+12 0.00 -1.000E+03 REV/ 6.348E+13 -0.16 2.988E+04 / C7H15-1+C7H15O2-4<=>C7H15O-1+C7H15O-4 7.000E+12 0.00 -1.000E+03 REV/ 6.348E+13 -0.16 2.988E+04 / C7H15-2+C7H15O2-1<=>C7H15O-2+C7H15O-1 7.000E+12 0.00 -1.000E+03 REV/ 9.689E+15 -0.80 3.216E+04 / C7H15-2+C7H15O2-2<=>C7H15O-2+C7H15O-2 7.000E+12 0.00 -1.000E+03 REV/ 5.510E+15 -0.73 3.179E+04 / C7H15-2+C7H15O2-3<=>C7H15O-2+C7H15O-3 7.000E+12 0.00 -1.000E+03 REV/ 5.510E+15 -0.73 3.179E+04 / C7H15-2+C7H15O2-4<=>C7H15O-2+C7H15O-4 7.000E+12 0.00 -1.000E+03 REV/ 5.510E+15 -0.73 3.179E+04 / C7H15-3+C7H15O2-1<=>C7H15O-3+C7H15O-1 7.000E+12 0.00 -1.000E+03 REV/ 9.689E+15 -0.80 3.216E+04 / C7H15-3+C7H15O2-2<=>C7H15O-3+C7H15O-2 7.000E+12 0.00 -1.000E+03 REV/ 5.510E+15 -0.73 3.179E+04 / C7H15-3+C7H15O2-3<=>C7H15O-3+C7H15O-3 7.000E+12 0.00 -1.000E+03 REV/ 5.510E+15 -0.73 3.179E+04 / C7H15-3+C7H15O2-4<=>C7H15O-3+C7H15O-4 7.000E+12 0.00 -1.000E+03 REV/ 5.510E+15 -0.73 3.179E+04 / C7H15-4+C7H15O2-1<=>C7H15O-4+C7H15O-1 7.000E+12 0.00 -1.000E+03 REV/ 9.689E+15 -0.80 3.216E+04 / C7H15-4+C7H15O2-2<=>C7H15O-4+C7H15O-2 7.000E+12 0.00 -1.000E+03 REV/ 5.510E+15 -0.73 3.179E+04 / C7H15-4+C7H15O2-3<=>C7H15O-4+C7H15O-3 7.000E+12 0.00 -1.000E+03 REV/ 5.510E+15 -0.73 3.179E+04 / C7H15-4+C7H15O2-4<=>C7H15O-4+C7H15O-4 7.000E+12 0.00 -1.000E+03 REV/ 5.511E+15 -0.73 3.179E+04 / C7H15-1+HO2<=>C7H15O-1+OH 7.000E+12 0.00 -1.000E+03 REV/ 3.549E+15 -0.57 2.616E+04 / C7H15-2+HO2<=>C7H15O-2+OH 7.000E+12 0.00 -1.000E+03 REV/ 3.081E+17 -1.15 2.807E+04 / C7H15-3+HO2<=>C7H15O-3+OH 7.000E+12 0.00 -1.000E+03 REV/ 3.081E+17 -1.15 2.807E+04 / C7H15-4+HO2<=>C7H15O-4+OH 7.000E+12 0.00 -1.000E+03 REV/ 3.081E+17 -1.15 2.807E+04 / C7H15-1+CH3O2<=>C7H15O-1+CH3O 7.000E+12 0.00 -1.000E+03 REV/ 2.220E+14 -0.28 3.040E+04 / C7H15-2+CH3O2<=>C7H15O-2+CH3O 7.000E+12 0.00 -1.000E+03 REV/ 1.927E+16 -0.85 3.231E+04 / C7H15-3+CH3O2<=>C7H15O-3+CH3O 7.000E+12 0.00 -1.000E+03 REV/ 1.927E+16 -0.85 3.231E+04 / C7H15-4+CH3O2<=>C7H15O-4+CH3O 7.000E+12 0.00 -1.000E+03 REV/ 1.927E+16 -0.85 3.231E+04 / C7H15O2-1<=>C7H14-1+HO2 10.044E+38 -8.11 4.149E+04 REV/ 9.291E+29 -6.22 2.086E+04 / C7H15O2-2<=>C7H14-1+HO2 10.075E+42 -9.41 4.249E+04 REV/ 9.596E+32 -7.21 1.707E+04 / C7H15O2-2<=>C7H14-2+HO2 10.044E+38 -8.11 4.149E+04 REV/ 4.708E+28 -5.74 1.894E+04 / C7H15O2-3<=>C7H14-2+HO2 10.044E+38 -8.11 4.149E+04 REV/ 4.708E+28 -5.74 1.894E+04 / C7H15O2-3<=>C7H14-3+HO2 10.044E+38 -8.11 4.149E+04 REV/ 6.323E+28 -5.80 1.885E+04 / C7H15O2-4<=>C7H14-3+HO2 2.009E+39 -8.11 4.149E+04 REV/ 6.348E+28 -5.80 1.885E+04 / C7H15O2-1<=>C7H14OOH1-2 2.000E+11 0.00 2.645E+04 C7H15O2-1<=>C7H14OOH1-3 2.500E+10 0.00 2.045E+04 C7H15O2-1<=>C7H14OOH1-4 3.125E+09 0.00 1.865E+04 C7H15O2-1<=>C7H14OOH1-5 3.906E+08 0.00 2.165E+04 C7H15O2-2<=>C7H14OOH2-1 3.000E+11 0.00 2.900E+04 C7H15O2-2<=>C7H14OOH2-3 2.000E+11 0.00 2.645E+04 C7H15O2-2<=>C7H14OOH2-4 2.500E+10 0.00 2.045E+04 C7H15O2-2<=>C7H14OOH2-5 3.125E+09 0.00 1.865E+04 C7H15O2-2<=>C7H14OOH2-6 3.906E+08 0.00 2.165E+04 C7H15O2-3<=>C7H14OOH3-1 3.750E+10 0.00 2.400E+04 C7H15O2-3<=>C7H14OOH3-2 2.000E+11 0.00 2.645E+04 C7H15O2-3<=>C7H14OOH3-4 2.000E+11 0.00 2.645E+04 C7H15O2-3<=>C7H14OOH3-5 2.500E+10 0.00 2.045E+04 C7H15O2-3<=>C7H14OOH3-6 3.125E+09 0.00 1.865E+04 C7H15O2-3<=>C7H14OOH3-7 5.860E+08 0.00 2.515E+04 C7H15O2-4<=>C7H14OOH4-1 9.376E+09 0.00 2.195E+04 C7H15O2-4<=>C7H14OOH4-2 5.000E+10 0.00 2.045E+04 C7H15O2-4<=>C7H14OOH4-3 4.000E+11 0.00 2.645E+04 C7H15O2-1+HO2<=>C7H15O2H-1+O2 1.750E+10 0.00 -3.275E+03 REV/ 3.782E+13 -0.79 3.401E+04 / C7H15O2-2+HO2<=>C7H15O2H-2+O2 1.750E+10 0.00 -3.275E+03 REV/ 4.496E+13 -0.82 3.404E+04 / C7H15O2-3+HO2<=>C7H15O2H-3+O2 1.750E+10 0.00 -3.275E+03 REV/ 4.496E+13 -0.82 3.404E+04 / C7H15O2-4+HO2<=>C7H15O2H-4+O2 1.750E+10 0.00 -3.275E+03 REV/ 4.497E+13 -0.82 3.404E+04 / H2O2+C7H15O2-1<=>HO2+C7H15O2H-1 2.400E+12 0.00 1.000E+04 REV/ 2.400E+12 0.00 1.000E+04 / H2O2+C7H15O2-2<=>HO2+C7H15O2H-2 2.400E+12 0.00 1.000E+04 REV/ 2.400E+12 0.00 1.000E+04 / H2O2+C7H15O2-3<=>HO2+C7H15O2H-3 2.400E+12 0.00 1.000E+04 REV/ 2.400E+12 0.00 1.000E+04 / H2O2+C7H15O2-4<=>HO2+C7H15O2H-4 2.400E+12 0.00 1.000E+04 REV/ 2.400E+12 0.00 1.000E+04 / C7H15O2-1+CH3O2<=>C7H15O-1+CH3O+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-2+CH3O2<=>C7H15O-2+CH3O+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-3+CH3O2<=>C7H15O-3+CH3O+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-4+CH3O2<=>C7H15O-4+CH3O+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-1+C7H15O2-1<=>O2+C7H15O-1+C7H15O-1 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-1+C7H15O2-2<=>C7H15O-1+C7H15O-2+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-1+C7H15O2-3<=>C7H15O-1+C7H15O-3+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-1+C7H15O2-4<=>C7H15O-1+C7H15O-4+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-2+C7H15O2-2<=>O2+C7H15O-2+C7H15O-2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-2+C7H15O2-3<=>C7H15O-2+C7H15O-3+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-2+C7H15O2-4<=>C7H15O-2+C7H15O-4+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-3+C7H15O2-3<=>O2+C7H15O-3+C7H15O-3 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-3+C7H15O2-4<=>C7H15O-3+C7H15O-4+O2 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2-4+C7H15O2-4<=>O2+C7H15O-4+C7H15O-4 1.400E+16 -1.61 1.860E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H15O2H-1<=>C7H15O-1+OH 1.000E+16 0.00 3.900E+04 REV/ 1.989E+07 1.93 -6.522E+03 / C7H15O2H-2<=>C7H15O-2+OH 1.000E+16 0.00 3.900E+04 REV/ 9.517E+06 2.03 -6.922E+03 / C7H15O2H-3<=>C7H15O-3+OH 1.000E+16 0.00 3.900E+04 REV/ 9.517E+06 2.03 -6.922E+03 / C7H15O2H-4<=>C7H15O-4+OH 1.000E+16 0.00 3.900E+04 REV/ 9.516E+06 2.03 -6.922E+03 / C7H15O-1<=>CH2O+C6H13-1 6.023E+20 -2.18 2.483E+04 REV/ 1.000E+11 0.00 1.190E+04 / C7H15O-2<=>CH3CHO+C5H11-1 1.475E+22 -2.55 2.037E+04 REV/ 1.000E+11 0.00 1.290E+04 / C7H15O-3<=>C2H5CHO+PC4H9 6.573E+17 -1.16 1.937E+04 REV/ 1.000E+11 0.00 1.290E+04 / C7H15O-4<=>NC3H7CHO+NC3H7 4.769E+22 -2.58 2.182E+04 REV/ 1.000E+11 0.00 1.290E+04 / C7H14-1+HO2=C7H14OOH1-2 2.50E+03 2.500 1.12E+04 C7H14-1+HO2=C7H14OOH2-1 2.70E+03 2.500 1.05E+04 C7H14-2+HO2=C7H14OOH2-3 2.70E+03 2.500 1.05E+04 C7H14-2+HO2=C7H14OOH3-2 2.70E+03 2.500 1.05E+04 C7H14-3+HO2=C7H14OOH3-4 2.70E+03 2.500 1.05E+04 C7H14-3+HO2=C7H14OOH4-3 2.70E+03 2.500 1.05E+04 C7H14OOH1-2<=>C7H14O1-2+OH 6.000E+11 0.00 2.200E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH1-3<=>C7H14O1-3+OH 7.500E+10 0.00 1.525E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH1-4<=>C7H14O1-4+OH 9.375E+09 0.00 7.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH1-5<=>C7H14O1-5+OH 1.172E+09 0.00 1.800E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH2-1<=>C7H14O1-2+OH 6.000E+11 0.00 2.200E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH2-3<=>C7H14O2-3+OH 6.000E+11 0.00 2.200E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH2-4<=>C7H14O2-4+OH 7.500E+10 0.00 1.525E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH2-5<=>C7H14O2-5+OH 9.375E+09 0.00 7.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH2-6<=>C7H14O2-6+OH 1.172E+09 0.00 1.800E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH3-1<=>C7H14O1-3+OH 7.500E+10 0.00 1.525E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH3-2<=>C7H14O2-3+OH 6.000E+11 0.00 2.200E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH3-4<=>C7H14O3-4+OH 6.000E+11 0.00 2.200E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH3-5<=>C7H14O3-5+OH 7.500E+10 0.00 1.525E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH3-6<=>C7H14O2-5+OH 9.375E+09 0.00 7.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH3-7<=>C7H14O1-5+OH 1.172E+09 0.00 1.800E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH4-1<=>C7H14O1-4+OH 9.375E+09 0.00 7.000E+03 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH4-2<=>C7H14O2-4+OH 7.500E+10 0.00 1.525E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH4-3<=>C7H14O3-4+OH 6.000E+11 0.00 2.200E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH1-3<=>OH+CH2O+C6H12-1 2.147E+09 1.23 3.037E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH2-4<=>OH+CH3CHO+C5H10-1 1.548E+12 0.59 3.009E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH3-1<=>OH+NC4H9CHO+C2H4 8.182E+13 -0.13 3.133E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH3-5<=>OH+C2H5CHO+C4H8-1 2.661E+13 0.13 3.043E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH4-2<=>OH+NC3H7CHO+C3H6 6.186E+13 0.09 3.084E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH1-3<=>C4H7OOH1-4+NC3H7 1.609E+12 0.54 2.774E+04 REV/ 2.200E+03 2.48 6.130E+03 / C7H14OOH1-4<=>C5H10-1+C2H4+HO2 1.446E+11 0.69 3.082E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OOH1-4<=>C5H9OOH1-5+C2H5 1.721E+12 0.51 2.790E+04 REV/ 2.200E+03 2.48 6.130E+03 / C7H14OOH2-4<=>C5H9OOH1-4+C2H5 4.080E+12 0.32 2.923E+04 REV/ 2.200E+03 2.48 6.130E+03 / C7H14OOH2-5<=>C4H8-1+C3H6OOH2-1 6.856E+13 0.03 3.138E+04 REV/ 2.200E+03 2.48 6.130E+03 / C7H14OOH2-5<=>C6H11OOH1-5+CH3 7.417E+10 0.75 3.026E+04 REV/ 2.200E+03 2.48 6.130E+03 / C7H14OOH3-5<=>C6H11OOH1-4+CH3 7.417E+10 0.75 3.026E+04 REV/ 2.200E+03 2.48 6.130E+03 / C7H14OOH3-6<=>C4H8OOH2-1+C3H6 4.578E+11 0.60 2.917E+04 REV/ 2.200E+03 2.48 6.130E+03 / C7H14OOH4-1<=>C5H10OOH2-1+C2H4 1.643E+12 0.44 2.932E+04 REV/ 2.200E+03 2.48 6.130E+03 / C7H14OOH1-2O2<=>C7H14OOH1-2+O2 1.367E+23 -2.37 3.764E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH1-3O2<=>C7H14OOH1-3+O2 1.367E+23 -2.37 3.764E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH1-4O2<=>C7H14OOH1-4+O2 1.367E+23 -2.37 3.764E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH1-5O2<=>C7H14OOH1-5+O2 1.367E+23 -2.37 3.764E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH2-1O2<=>C7H14OOH2-1+O2 3.323E+20 -1.65 3.528E+04 REV/ 4.520E+12 0.00 0.000E+00 / C7H14OOH2-3O2<=>C7H14OOH2-3+O2 1.389E+23 -2.38 3.760E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH2-4O2<=>C7H14OOH2-4+O2 1.389E+23 -2.38 3.760E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH2-5O2<=>C7H14OOH2-5+O2 1.389E+23 -2.38 3.760E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH2-6O2<=>C7H14OOH2-6+O2 1.389E+23 -2.38 3.760E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH3-1O2<=>C7H14OOH3-1+O2 3.323E+20 -1.65 3.528E+04 REV/ 4.520E+12 0.00 0.000E+00 / C7H14OOH3-2O2<=>C7H14OOH3-2+O2 1.389E+23 -2.38 3.760E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH3-4O2<=>C7H14OOH3-4+O2 1.389E+23 -2.38 3.760E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH3-5O2<=>C7H14OOH3-5+O2 1.389E+23 -2.38 3.760E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH3-6O2<=>C7H14OOH3-6+O2 1.389E+23 -2.38 3.760E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH3-7O2<=>C7H14OOH3-7+O2 3.323E+20 -1.65 3.528E+04 REV/ 4.520E+12 0.00 0.000E+00 / C7H14OOH4-1O2<=>C7H14OOH4-1+O2 1.668E+20 -1.65 3.528E+04 REV/ 4.520E+12 0.00 0.000E+00 / C7H14OOH4-2O2<=>C7H14OOH4-2+O2 6.969E+22 -2.38 3.760E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH4-3O2<=>C7H14OOH4-3+O2 6.969E+22 -2.38 3.760E+04 REV/ 7.540E+12 0.00 0.000E+00 / C7H14OOH1-2O2<=>NC7KET12+OH 2.000E+11 0.00 2.600E+04 C7H14OOH1-3O2<=>NC7KET13+OH 2.500E+10 0.00 2.100E+04 C7H14OOH1-4O2<=>NC7KET14+OH 3.125E+09 0.00 1.895E+04 C7H14OOH1-5O2<=>NC7KET15+OH 3.906E+08 0.00 2.215E+04 C7H14OOH2-1O2<=>NC7KET21+OH 1.000E+11 0.00 2.345E+04 C7H14OOH2-3O2<=>NC7KET23+OH 1.000E+11 0.00 2.345E+04 C7H14OOH2-4O2<=>NC7KET24+OH 1.250E+10 0.00 1.745E+04 C7H14OOH2-5O2<=>NC7KET25+OH 1.563E+09 0.00 1.565E+04 C7H14OOH2-6O2<=>NC7KET26+OH 1.953E+08 0.00 1.865E+04 C7H14OOH3-1O2<=>NC7KET31+OH 1.250E+10 0.00 1.745E+04 C7H14OOH3-2O2<=>NC7KET32+OH 1.000E+11 0.00 2.345E+04 C7H14OOH3-4O2<=>NC7KET34+OH 1.000E+11 0.00 2.345E+04 C7H14OOH3-5O2<=>NC7KET35+OH 1.250E+10 0.00 1.745E+04 C7H14OOH3-6O2<=>NC7KET36+OH 1.563E+09 0.00 1.565E+04 C7H14OOH3-7O2<=>NC7KET37+OH 1.953E+08 0.00 1.865E+04 C7H14OOH4-1O2<=>NC7KET41+OH 1.563E+09 0.00 1.565E+04 C7H14OOH4-2O2<=>NC7KET42+OH 1.250E+10 0.00 1.745E+04 C7H14OOH4-3O2<=>NC7KET43+OH 1.000E+11 0.00 2.345E+04 NC7KET12<=>NC5H11CHO+HCO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET13<=>NC4H9CHO+CH2CHO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET14<=>NC3H7CHO+CH2CH2CHO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET15<=>C2H5CHO+C3H6CHO-1+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET21<=>CH2O+NC5H11CO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET23<=>NC4H9CHO+CH3CO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET24<=>NC3H7CHO+CH3COCH2+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET25<=>C2H5CHO+CH2CH2COCH3+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET26<=>CH3CHO+C3H6COCH3-1+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET31<=>CH2O+NC4H9COCH2+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET32<=>CH3CHO+NC4H9CO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET34<=>NC3H7CHO+C2H5CO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET35<=>C2H5CHO+C2H5COCH2+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET36<=>CH3CHO+C2H5COC2H4P+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET37<=>CH2O+C3H6COC2H5-1+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET41<=>CH2O+NC3H7COC2H4P+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET42<=>CH3CHO+NC3H7COCH2+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC7KET43<=>C2H5CHO+NC3H7CO+OH 1.000E+16 0.00 3.900E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-2+OH<=>PC4H9+C2H3CHO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-3+OH<=>C6H12-1+HCO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-4+OH<=>C5H10-1+CH2CHO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-5+OH<=>C4H8-1+CH2CH2CHO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-3+OH<=>C2H3COCH3+NC3H7+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-4+OH<=>CH3CO+C5H10-1+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-5+OH<=>CH3COCH2+C4H8-1+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-6+OH<=>CH2CH2COCH3+C3H6+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O3-4+OH<=>C2H5COC2H3+C2H5+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O3-5+OH<=>C2H5CO+C4H8-1+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-2+OH<=>CH2CO+C5H11-1+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-3+OH<=>C2H4+NC4H9CO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-4+OH<=>C2H4+NC3H7COCH2+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-5+OH<=>C2H4+C2H5COC2H4P+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-3+OH<=>CH3CHCO+PC4H9+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-4+OH<=>C3H6+NC3H7CO+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-5+OH<=>C3H6+C2H5COCH2+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-6+OH<=>CH3CHO+C5H91-4+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O3-4+OH<=>C2H5CHCO+NC3H7+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O3-5+OH<=>C2H5CHO+C4H71-2+H2O 2.500E+12 0.00 0.000E+00 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-2+HO2<=>PC4H9+C2H3CHO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-3+HO2<=>C6H12-1+HCO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-4+HO2<=>C5H10-1+CH2CHO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-5+HO2<=>C4H8-1+CH2CH2CHO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-3+HO2<=>C2H3COCH3+NC3H7+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-4+HO2<=>CH3CO+C5H10-1+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-5+HO2<=>CH3COCH2+C4H8-1+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-6+HO2<=>CH2CH2COCH3+C3H6+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O3-4+HO2<=>C2H5COC2H3+C2H5+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O3-5+HO2<=>C2H5CO+C4H8-1+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-2+HO2<=>CH2CO+C5H11-1+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-3+HO2<=>C2H4+NC4H9CO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-4+HO2<=>C2H4+NC3H7COCH2+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O1-5+HO2<=>C2H4+C2H5COC2H4P+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-3+HO2<=>CH3CHCO+PC4H9+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-4+HO2<=>C3H6+NC3H7CO+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-5+HO2<=>C3H6+C2H5COCH2+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O2-6+HO2<=>CH3CHO+C5H91-4+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O3-4+HO2<=>C2H5CHCO+NC3H7+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14O3-5+HO2<=>C2H5CHO+C4H71-2+H2O2 5.000E+12 0.00 1.770E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OH-1<=>C7H14-1+OH 5.430E+14 -0.53 2.783E+04 REV/ 1.000E+12 0.00 -1.042E+03 / O2C7H14OH-1<=>C7H14OH-1+O2 2.983E+21 -1.98 3.782E+04 REV/ 2.000E+12 0.00 0.000E+00 / O2C7H14OH-1<=>NC5H11CHO+CH2O+OH 2.500E+10 0.00 1.886E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OH-2<=>C7H14-2+OH 1.044E+16 -1.00 2.940E+04 REV/ 1.000E+12 0.00 -1.042E+03 / O2C7H14OH-2<=>C7H14OH-2+O2 4.775E+21 -2.06 3.786E+04 REV/ 2.000E+12 0.00 0.000E+00 / O2C7H14OH-1<=>NC4H9CHO+CH3CHO+OH 2.500E+10 0.00 1.886E+04 REV/ 0.000E+00 0.00 0.000E+00 / C7H14OH-3<=>C7H14-3+OH 7.773E+15 -0.93 2.949E+04 REV/ 1.000E+12 0.00 -1.042E+03 / O2C7H14OH-3<=>C7H14OH-3+O2 4.775E+21 -2.06 3.786E+04 REV/ 2.000E+12 0.00 0.000E+00 / O2C7H14OH-3<=>NC3H7CHO+C2H5CHO+OH 2.500E+10 0.00 1.886E+04 REV/ 0.000E+00 0.00 0.000E+00 / NC5H11CHO+O2<=>NC5H11CO+HO2 2.000E+13 0.50 4.220E+04 REV/ 1.000E+07 0.00 4.000E+04 / NC5H11CHO+OH<=>NC5H11CO+H2O 2.690E+10 0.76 -3.400E+02 REV/ 1.740E+10 0.76 3.120E+04 / NC5H11CHO+H<=>NC5H11CO+H2 4.000E+13 0.00 4.200E+03 REV/ 1.800E+13 0.00 2.400E+04 / NC5H11CHO+O<=>NC5H11CO+OH 5.000E+12 0.00 1.790E+03 REV/ 1.000E+12 0.00 1.900E+04 / NC5H11CHO+HO2<=>NC5H11CO+H2O2 2.800E+12 0.00 1.360E+04 REV/ 1.000E+12 0.00 1.000E+04 / NC5H11CHO+CH3<=>NC5H11CO+CH4 1.700E+12 0.00 8.440E+03 REV/ 1.500E+13 0.00 2.800E+04 / NC5H11CHO+CH3O<=>NC5H11CO+CH3OH 1.150E+11 0.00 1.280E+03 REV/ 3.000E+11 0.00 1.800E+04 / NC5H11CHO+CH3O2<=>NC5H11CO+CH3O2H 1.000E+12 0.00 9.500E+03 REV/ 2.500E+10 0.00 1.000E+04 / NC5H11CHO+OH<=>C5H10CHO-1+H2O 5.270E+09 0.97 1.586E+03 REV/ 1.071E+09 0.96 2.101E+04 / NC5H11CHO+OH<=>C5H10CHO-2+H2O 4.670E+07 1.61 -3.500E+01 REV/ 1.752E+06 1.85 2.388E+04 / NC5H11CHO+OH<=>C5H10CHO-3+H2O 4.670E+07 1.61 -3.500E+01 REV/ 1.752E+06 1.85 2.388E+04 / NC5H11CHO+OH<=>C5H10CHO-4+H2O 4.670E+07 1.61 -3.500E+01 REV/ 1.752E+06 1.85 2.388E+04 / NC5H11CHO+OH<=>C5H10CHO-5+H2O 4.670E+07 1.61 -3.500E+01 REV/ 3.317E+09 1.25 3.084E+04 / NC5H11CO<=>C5H11-1+CO 1.000E+11 0.00 9.600E+03 REV/ 1.000E+11 0.00 0.000E+00 / NC5H11CHO+HO2<=>C5H10CHO-1+H2O2 2.760E+04 2.55 1.648E+04 REV/ 3.330E+04 2.22 4.442E+03 / NC5H11CHO+HO2<=>C5H10CHO-2+H2O2 1.475E+04 2.60 1.391E+04 REV/ 3.285E+03 2.51 6.362E+03 / NC5H11CHO+HO2<=>C5H10CHO-3+H2O2 1.475E+04 2.60 1.391E+04 REV/ 3.285E+03 2.51 6.362E+03 / NC5H11CHO+HO2<=>C5H10CHO-4+H2O2 1.475E+04 2.60 1.391E+04 REV/ 3.285E+03 2.51 6.362E+03 / NC5H11CHO+HO2<=>C5H10CHO-5+H2O2 2.950E+04 2.60 1.391E+04 REV/ 1.244E+07 1.91 1.332E+04 / NC5H11CHO+CH3O2<=>C5H10CHO-1+CH3O2H 6.030E+12 0.00 1.938E+04 REV/ 2.990E+13 -0.51 6.617E+03 / NC5H11CHO+CH3O2<=>C5H10CHO-2+CH3O2H 1.990E+12 0.00 1.705E+04 REV/ 1.821E+12 -0.26 8.784E+03 / NC5H11CHO+CH3O2<=>C5H10CHO-3+CH3O2H 1.990E+12 0.00 1.705E+04 REV/ 1.821E+12 -0.26 8.784E+03 / NC5H11CHO+CH3O2<=>C5H10CHO-4+CH3O2H 1.990E+12 0.00 1.705E+04 REV/ 1.821E+12 -0.26 8.784E+03 / NC5H11CHO+CH3O2<=>C5H10CHO-5+CH3O2H 3.980E+12 0.00 1.705E+04 REV/ 6.897E+15 -0.86 1.574E+04 / C5H10CHO-1<=>C2H4+C3H6CHO-1 2.680E+18 -1.58 3.041E+04 REV/ 2.500E+11 0.00 7.800E+03 / C5H10CHO-2<=>C3H6+CH2CH2CHO 9.380E+17 -1.31 3.197E+04 REV/ 1.000E+11 0.00 7.800E+03 / C5H10CHO-3<=>C4H8-1+CH2CHO 6.270E+16 -1.43 2.599E+04 REV/ 1.000E+11 0.00 7.800E+03 / C5H10CHO-3<=>C4H7CHO1-4+CH3 2.373E+14 -0.56 3.132E+04 REV/ 1.000E+11 0.00 7.800E+03 / C5H10CHO-4<=>AC3H5CHO+C2H5 7.188E+17 -1.37 3.323E+04 REV/ 1.000E+11 0.00 7.800E+03 / C5H10CHO-4<=>C5H10-1+HCO 1.057E+14 -0.41 2.633E+04 REV/ 1.000E+11 0.00 7.800E+03 / C5H10CHO-5<=>C2H3CHO+NC3H7 1.564E+19 -1.53 3.331E+04 REV/ 1.000E+11 0.00 7.800E+03 / C4H7CHO1-4+OH<=>C4H7CO1-4+H2O 3.370E+12 0.00 -6.160E+02 REV/ 2.398E+12 -0.02 3.094E+04 / C4H7CHO1-4+OH<=>C4H6CHO1-43+H2O 2.080E+06 2.00 -2.980E+02 REV/ 1.187E+08 1.74 3.498E+04 / C4H7CHO1-4+OH<=>C4H6CHO1-44+H2O 4.670E+07 1.61 -3.500E+01 REV/ 1.502E+09 1.31 2.890E+04 / C4H7CHO1-4+OH<=>CH3CHO+CH2CH2CHO 1.000E+11 0.00 0.000E+00 REV/ 5.344E+06 0.97 1.926E+04 / C4H7CHO1-4+HO2<=>C4H7CO1-4+H2O2 1.000E+12 0.00 1.192E+04 REV/ 4.225E+12 -0.35 1.201E+04 / C4H7CHO1-4+HO2<=>C4H6CHO1-43+H2O2 9.640E+03 2.60 1.391E+04 REV/ 3.265E+06 2.01 1.773E+04 / C4H7CHO1-4+HO2<=>C4H6CHO1-44+H2O2 1.475E+04 2.60 1.391E+04 REV/ 2.815E+06 1.97 1.138E+04 / C4H7CHO1-4+CH3O2<=>C4H7CO1-4+CH3O2H 2.800E+12 0.00 1.360E+04 REV/ 4.861E+13 -0.52 1.297E+04 / C4H7CHO1-4+CH3O2<=>C4H6CHO1-43+CH3O2H 1.990E+12 0.00 1.705E+04 REV/ 2.770E+15 -0.77 2.015E+04 / C4H7CHO1-4+CH3O2<=>C4H6CHO1-44+CH3O2H 1.990E+12 0.00 1.705E+04 REV/ 1.561E+15 -0.80 1.380E+04 / C4H7CO1-4<=>C4H71-4+CO 7.372E+18 -1.76 1.523E+04 REV/ 1.500E+11 0.00 4.810E+03 / C4H6CHO1-43<=>C4H6+HCO 4.834E+15 -0.79 3.354E+04 REV/ 1.000E+11 0.00 7.800E+03 / C4H6CHO1-44<=>C2H3CHO+C2H3 2.118E+14 -0.39 3.716E+04 REV/ 1.000E+11 0.00 7.800E+03 / NC4H9COCH3+OH<=>C4H8COCH3-1+H2O 2.065E+07 1.73 7.530E+02 REV/ 4.278E+06 1.72 2.019E+04 / NC4H9COCH3+OH<=>C4H8COCH3-2+H2O 3.615E+07 1.64 -2.470E+02 REV/ 3.070E+05 2.04 2.163E+04 / NC4H9COCH3+OH<=>C4H8COCH3-3+H2O 3.615E+07 1.64 -2.470E+02 REV/ 3.070E+05 2.04 2.163E+04 / NC4H9COCH3+OH<=>C4H8COCH3-4+H2O 8.450E+11 0.00 -2.280E+02 REV/ 1.633E+13 -0.23 2.864E+04 / NC4H9COCH3+OH<=>NC4H9COCH2+H2O 5.100E+11 0.00 1.192E+03 REV/ 6.786E+13 -0.70 2.768E+04 / NC4H9COCH3+HO2<=>C4H8COCH3-1+H2O2 2.380E+04 2.55 1.649E+04 REV/ 2.927E+04 2.21 4.462E+03 / NC4H9COCH3+HO2<=>C4H8COCH3-2+H2O2 5.600E+12 0.00 1.770E+04 REV/ 2.823E+11 0.07 8.112E+03 / NC4H9COCH3+HO2<=>C4H8COCH3-3+H2O2 5.600E+12 0.00 1.770E+04 REV/ 2.823E+11 0.07 8.112E+03 / NC4H9COCH3+HO2<=>C4H8COCH3-4+H2O2 2.000E+11 0.00 8.698E+03 REV/ 2.294E+13 -0.56 6.100E+03 / NC4H9COCH3+HO2<=>NC4H9COCH2+H2O2 2.380E+04 2.55 1.469E+04 REV/ 1.880E+07 1.52 9.712E+03 / NC4H9COCH3+CH3O2<=>C4H8COCH3-1+CH3O2H 3.010E+12 0.00 1.938E+04 REV/ 1.521E+13 -0.51 6.627E+03 / NC4H9COCH3+CH3O2<=>C4H8COCH3-2+CH3O2H 1.990E+12 0.00 1.705E+04 REV/ 4.123E+11 -0.11 6.744E+03 / NC4H9COCH3+CH3O2<=>C4H8COCH3-3+CH3O2H 1.990E+12 0.00 1.705E+04 REV/ 4.123E+11 -0.11 6.744E+03 / NC4H9COCH3+CH3O2<=>C4H8COCH3-4+CH3O2H 2.000E+12 0.00 1.525E+04 REV/ 9.429E+14 -0.73 1.193E+04 / NC4H9COCH3+CH3O2<=>NC4H9COCH2+CH3O2H 3.010E+12 0.00 1.758E+04 REV/ 9.770E+15 -1.21 1.188E+04 / C4H8COCH3-1<=>CH2CH2COCH3+C2H4 1.133E+18 -1.59 3.091E+04 REV/ 1.000E+11 0.00 8.300E+03 / C4H8COCH3-2<=>C3H6+CH3COCH2 3.175E+15 -0.79 2.622E+04 REV/ 1.000E+11 0.00 8.300E+03 / C4H8COCH3-3<=>C4H8-1+CH3CO 1.714E+18 -1.61 2.825E+04 REV/ 1.000E+11 0.00 9.800E+03 / C4H8COCH3-4<=>C2H3COCH3+C2H5 4.691E+19 -1.61 3.375E+04 REV/ 1.000E+11 0.00 8.300E+03 / NC4H9COCH2<=>PC4H9+CH2CO 1.554E+18 -1.41 4.314E+04 REV/ 1.000E+11 0.00 1.160E+04 / C4H7OOH1-4<=>C4H7O1-4+OH 2.021E+20 -1.53 4.704E+04 REV/ 2.000E+13 0.00 0.000E+00 / C5H9OOH1-4<=>C5H9O1-4+OH 1.178E+20 -1.38 4.605E+04 REV/ 2.000E+13 0.00 0.000E+00 / C5H9OOH1-5<=>C5H9O1-5+OH 1.594E+20 -1.50 4.699E+04 REV/ 2.000E+13 0.00 0.000E+00 / C6H11OOH1-4<=>C6H11O1-4+OH 1.234E+20 -1.39 4.605E+04 REV/ 2.000E+13 0.00 0.000E+00 / C6H11OOH1-5<=>C6H11O1-5+OH 1.234E+20 -1.39 4.605E+04 REV/ 2.000E+13 0.00 0.000E+00 / C4H7O1-4<=>CH2O+C3H5-A 2.412E+16 -1.14 7.550E+03 REV/ 1.000E+11 0.00 1.190E+04 / C5H9O1-4<=>CH3CHO+C3H5-A 7.715E+20 -2.43 5.890E+03 REV/ 5.000E+10 0.00 9.600E+03 / C5H9O1-4<=>AC3H5CHO+CH3 1.112E+17 -1.21 1.796E+04 REV/ 1.000E+11 0.00 9.600E+03 / C5H9O1-5<=>CH2O+C4H71-4 4.310E+17 -1.33 1.794E+04 REV/ 1.000E+11 0.00 9.600E+03 / C6H11O1-4<=>AC3H5CHO+C2H5 7.268E+20 -2.10 1.887E+04 REV/ 1.000E+11 0.00 9.600E+03 / C6H11O1-4<=>C2H5CHO+C3H5-A 1.211E+21 -2.46 5.641E+03 REV/ 5.000E+10 0.00 9.600E+03 / C6H11O1-5<=>C4H7CHO1-4+CH3 2.399E+17 -1.30 1.696E+04 REV/ 1.000E+11 0.00 9.600E+03 / C6H11O1-5<=>CH3CHO+C4H71-4 1.999E+22 -2.58 1.853E+04 REV/ 1.000E+11 0.00 9.600E+03 / C5H91-1<=>C2H2+NC3H7 2.755E+15 -0.67 3.080E+04 REV/ 2.000E+11 0.00 7.800E+03 / C4H7CHO1-1+OH<=>C4H7CO1-1+H2O 3.370E+12 0.00 -6.160E+02 REV/ 5.203E+12 0.03 3.680E+04 / C4H7CHO1-1+OH<=>C4H6CHO1-14+H2O 5.270E+09 0.97 1.586E+03 REV/ 1.067E+09 0.96 2.102E+04 / C4H7CHO1-1+OH<=>C4H6CHO1-13+H2O 3.120E+06 2.00 -2.980E+02 REV/ 1.251E+08 1.79 3.493E+04 / C4H7CHO1-1+OH<=>C2H5CHO+CH2CHO 1.000E+11 0.00 0.000E+00 REV/ 1.076E+07 1.10 1.702E+04 / C4H7CHO1-1+HO2<=>C4H7CO1-1+H2O2 1.000E+12 0.00 1.192E+04 REV/ 9.165E+12 -0.30 1.787E+04 / C4H7CHO1-1+HO2<=>C4H6CHO1-14+H2O2 2.760E+04 2.55 1.648E+04 REV/ 3.317E+04 2.22 4.452E+03 / C4H7CHO1-1+HO2<=>C4H6CHO1-13+H2O2 9.640E+03 2.60 1.391E+04 REV/ 2.295E+06 2.06 1.768E+04 / C4H7CHO1-1+CH3O2<=>C4H7CO1-1+CH3O2H 2.800E+12 0.00 1.360E+04 REV/ 1.055E+14 -0.47 1.883E+04 / C4H7CHO1-1+CH3O2<=>C4H6CHO1-14+CH3O2H 6.030E+12 0.00 1.938E+04 REV/ 2.978E+13 -0.51 6.627E+03 / C4H7CHO1-1+CH3O2<=>C4H6CHO1-13+CH3O2H 1.990E+12 0.00 1.705E+04 REV/ 1.947E+15 -0.72 2.010E+04 / C4H7CO1-1<=>C4H71-1+CO 8.510E+20 -2.12 4.032E+04 REV/ 1.500E+11 0.00 4.810E+03 / C4H6CHO1-14<=>C2H4+CHCHCHO 9.050E+16 -1.33 4.687E+04 REV/ 8.000E+10 0.00 1.140E+04 / C4H6CHO1-13<=>C4H6+HCO 8.954E+17 -1.28 4.623E+04 REV/ 8.000E+10 0.00 1.140E+04 / NC3H7COC2H5+OH<=>C3H6COC2H5-1+H2O 2.065E+07 1.73 7.530E+02 REV/ 5.173E+06 1.70 2.022E+04 / NC3H7COC2H5+OH<=>C3H6COC2H5-2+H2O 3.615E+07 1.64 -2.470E+02 REV/ 7.233E+05 1.92 2.176E+04 / NC3H7COC2H5+OH<=>C3H6COC2H5-3+H2O 8.450E+11 0.00 -2.280E+02 REV/ 3.313E+13 -0.32 2.874E+04 / NC3H7COC2H5+OH<=>NC3H7COC2H4P+H2O 5.100E+11 0.00 1.192E+03 REV/ 1.278E+11 -0.03 2.066E+04 / NC3H7COC2H5+OH<=>NC3H7COC2H4S+H2O 8.450E+11 0.00 -2.280E+02 REV/ 3.313E+13 -0.32 2.874E+04 / NC3H7COC2H5+HO2<=>C3H6COC2H5-1+H2O2 2.380E+04 2.55 1.649E+04 REV/ 3.539E+04 2.19 4.492E+03 / NC3H7COC2H5+HO2<=>C3H6COC2H5-2+H2O2 5.600E+12 0.00 1.770E+04 REV/ 6.652E+11 -0.05 8.242E+03 / NC3H7COC2H5+HO2<=>C3H6COC2H5-3+H2O2 2.000E+11 0.00 8.698E+03 REV/ 4.654E+13 -0.65 6.200E+03 / NC3H7COC2H5+HO2<=>NC3H7COC2H4P+H2O2 2.380E+04 2.55 1.469E+04 REV/ 3.539E+04 2.19 2.692E+03 / NC3H7COC2H5+HO2<=>NC3H7COC2H4S+H2O2 2.000E+11 0.00 8.698E+03 REV/ 4.654E+13 -0.65 6.200E+03 / NC3H7COC2H5+CH3O2<=>C3H6COC2H5-1+CH3O2H 3.010E+12 0.00 1.938E+04 REV/ 1.839E+13 -0.54 6.657E+03 / NC3H7COC2H5+CH3O2<=>C3H6COC2H5-2+CH3O2H 1.990E+12 0.00 1.705E+04 REV/ 9.713E+11 -0.22 6.874E+03 / NC3H7COC2H5+CH3O2<=>C3H6COC2H5-3+CH3O2H 2.000E+12 0.00 1.525E+04 REV/ 1.913E+15 -0.83 1.203E+04 / NC3H7COC2H5+CH3O2<=>NC3H7COC2H4P+CH3O2H 3.010E+12 0.00 1.758E+04 REV/ 1.839E+13 -0.54 4.862E+03 / NC3H7COC2H5+CH3O2<=>NC3H7COC2H4S+CH3O2H 2.000E+12 0.00 1.525E+04 REV/ 1.913E+15 -0.83 1.203E+04 / C3H6COC2H5-1<=>C2H4+C2H5COCH2 2.218E+15 -0.84 2.359E+04 REV/ 2.500E+11 0.00 7.800E+03 / C3H6COC2H5-2<=>C3H6+C2H5CO 4.051E+16 -1.11 2.615E+04 REV/ 1.000E+11 0.00 8.300E+03 / C3H6COC2H5-3<=>C2H5COC2H3+CH3 2.915E+15 -0.68 3.230E+04 REV/ 1.000E+11 0.00 7.800E+03 / NC3H7COC2H4P<=>NC3H7CO+C2H4 5.398E+17 -1.45 2.604E+04 REV/ 2.500E+11 0.00 7.800E+03 / NC3H7COC2H4S<=>CH3CHCO+NC3H7 1.973E+19 -1.49 4.286E+04 REV/ 1.000E+11 0.00 1.060E+04 / CHCHCHO+OH<=>CH2CHO+HCO 1.000E+12 0.00 0.000E+00 REV/ 2.719E+11 0.29 3.620E+04 / !TOLUENE SUBMECHANISM!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! CHCHCHO<=>C2H2+HCO 3.127E+013 0.0 24590.0 !MM23 initially same as CH2CH2CHO, rate seems rto be way too slow, found other references that point to 2e13 0.0 25000 !\REACTIONCLASS: \UNIMOLECULAR_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C6H5CH3(+M)<=>C6H5CH2+H(+M) +2.7800000E+015 +1.7000000E-001 +9.1168000E+004 !\AUTHOR: !\REF: !PROC. COMBUST. INST 31 (2007) 221-229 !\COMMENT: LOW / +1.0000000E+098 -2.2855000E+001 +9.9882000E+004 / !LOW-PRESSURE-LIMIT TROE / +6.5471940E-002 +1.5112530E+001 +9.9999960E+009 +7.5961230E+007 / !TROE PARAMETERS C6H5CH3(+M)<=>C6H5+CH3(+M) +1.9500000E+027 -3.1600000E+000 +1.0744700E+005 !\AUTHOR: !\REF: !\COMMENTS: LOW / +1.0000000E+098 -2.2966000E+001 +1.2208000E+005 / !LOW-PRESSURE-LIMIT TROE / +7.0545620E-001 +9.9999890E+009 +4.5991800E+002 +8.2139380E+009 / !TROE PARAMETERS !YINGJIA_TEST_10/10/2015 !\AUTHOR: !REF \YUAN ET AL COMBUSTION AND FLAME 2015 162: 3-21 FROM !Refer to A1-+H(+M)=A1(+M) 1997 Wang & Frenklach !COMMMENT: ANALYGO TO BENZENE C6H4CH3+H(+M)=C6H5CH3(+M) +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENTS: LOW / +6.6000000E+075 -1.6300000E+001 +7.0000000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.0000000E+000 +1.0000000E-001 +5.8490000E+002 +6.1130000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !YJ !\AUTHOR: !\Narayanaswamy et al. Combustion and Flame 157 (2010) 1879-1898 !C6H5CH3<=>C6H4CH3+H 8.390E+60 -12.480 148085.56 !COMMENT: THIS IS A INREASONABLE REACTION !C6H4CH3+H<=>C6H5CH2+H 1.0E+13 0.0 0.0 !\AUTHOR: !\REF: !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \H-ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ !----------------------------------------------------------------------------------------------------------------------------------FROM METHYL GROUP---------------------------------------------------------------------------------------------------------------------------------- !YINGJIA_TEST_22/10/2015 C6H5CH3+H<=>C6H5CH2+H2 +6.47 +3.9800000E+000 +3.3840000E+003 !COMMENT:A_6.47 !YINGJIA_TEST_20/10/2015 !AUTHOR: !\REF: !Narayanaswamy et al. Combustion and Flame 157 (2010) 1879-1898 C6H5CH3+O<=>C6H5CH2+OH +1.1800000E+000 +4.0900000E+000 +2.5454100E+003 !\AUTHOR: !\REF: !\COMMENT: !YINGJIA_TEST_01/10/2015 !AUTHOR: !\REF: !TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHIJ. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 !COMMENT: 1.6XA-FACTOR_1.77E05 BY YJ THE REASON IS FROM THE COMPARISON OF PER ATOM OF PROPENE, ISO-BUTENE AND 2-BUTENE, THE RATE CONSTANT IS CONSISTANT WITH ISO-BUTENE C6H5CH3+OH<=>C6H5CH2+H2O +2.850000E+005 +2.3900000E+000 -6.0200000E+002 !\AUTHOR: !\REF: !\COMMENT: !AUTHOR: !\REF: !Victor et al. JPCA 2006 110:10155-10162 !COMMENT: AX0.5 BY YJ !C6H5CH3+OH<=>C6H5CH2+H2O 2.049E+07 1.652 732.4 !YINGJIA_TEST_23/10/2015 !COMMENT: 2A_2.18E7 THIS REACTION CAN PROMOTE AT HT AND INHIBITE AT LT C6H5CH3+O2<=>C6H5CH2+HO2 +4.3600000E+007 +2.5000000E+000 +4.6045000E+004 !\AUTHOR: !\REF: !OEHSCHLAGER C&F (2006)195-208 !\COMMENT: !YINGJIA_TEST_10/10/2015 !\AUTHOR: !\REF: !BAULCH,D.L.; COBOS,C.J. EVALUATED KINETIC DATA FOR COMBUSION MODELLING. SUPPLEMENT I J. PHYS. CHEM. REF. DATA 23, 847-1033 (1994) !\COMMENT: !C6H5CH3+HO2<=>C6H5CH2+H2O2 3.97E+11 0.00 14069.38 !YJ !COMMENT: ANALOGY TO IC4H8+HO2<=>IC4H7+H2O2 A-FACTOR/2 C6H5CH3+HO2<=>C6H5CH2+H2O2 +1.4600000E-001 +4.1200000E+000 +1.2800000E+004 !\AUTHOR: !\REF: !\COMMENT: !YINGJIA_TEST_18/10/2015 C6H5CH3+CH3<=>C6H5CH2+CH4 +4.2200000E+014 +0.0000000E+000 +2.2256210E+004 !COMMENT: A_4.22E14 !YINGJIA_TEST_25/10/2015 !AUTHOR: !\REF: !HERBINET PCI 2013 34: 297-305 !C6H5CH3+CH3O2=C6H5CH2+CH3O2H +5.100000E+004 +2.5000000E+000 +1.2339300E+004 !COMMENT: 5A_1.02E4 !COMMENT: ANALOGY TO C6H5CH3+HO2<=>C6H5CH2+H2O2 C6H5CH3+CH3O2=C6H5CH2+CH3O2H +0.7300000E-001 +4.1200000E+000 +1.2800000E+004 !\AUTHOR: !\REF: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT: C6H5CH3+HCO<=>C6H5CH2+CH2O +3.7700000E+013 +0.0000000E+000 +2.3787400E+004 !\AUTHOR: !\REF: !\COMMENT: !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: C6H5CH3+C2H3<=>C6H5CH2+C2H4 +4.0000000E+012 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: !YINGJIA_TEST_10/10/2015 !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: !C6H5CH3+C3H5-A<=>C6H5CH2+C3H6 1.6E+12 0.0 15100.0 !YJ !AUTHOR: !\BASEMECH REF:WESTBROOK AND PITZ ESTIMATE 1983 ! !COMMENT: ANALOGY TO IC4H8+C3H5-A<=>IC4H7+C3H6 A-FACTOR/2 C6H5CH3+C3H5-A<=>C6H5CH2+C3H6 +3.9700000E+011 +0.0000000E+000 +2.0500000E+004 !\AUTHOR: !\REF: !\COMMENT: !YINGJIA_TEST_10/10/2015 !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: !C6H5CH3+C3H3<=>C6H5CH2+C3H4-P 1.6E+12 0.0 15100.0 !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: !C6H5CH3+C4H5-I<=>C6H5CH2+C4H6 1.6E+12 0.0 15100.0 !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: !C6H5CH3+C4H5-N<=>C6H5CH2+C4H6 1.6E+12 0.0 15100.0 !YJ !AUTHOR: !\BASEMECH REF:WESTBROOK AND PITZ ESTIMATE 1983 ! !COMMENT: ANALOGY TO IC4H8+C3H5-A<=>IC4H7+C3H6 A-FACTOR/2 C6H5CH3+C3H3<=>C6H5CH2+C3H4-P +3.9700000E+011 +0.0000000E+000 +2.0500000E+004 !\AUTHOR: !\REF: !\COMMENT: C6H5CH3+C4H5-I<=>C6H5CH2+C4H6 +3.9700000E+011 +0.0000000E+000 +2.0500000E+004 !\AUTHOR: !\REF: !\COMMENT: C6H5CH3+C4H5-N<=>C6H5CH2+C4H6 +3.9700000E+011 +0.0000000E+000 +2.0500000E+004 !\AUTHOR: !\REF: !\COMMENT: !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: !C6H5CH3+C5H5<=>C6H5CH2+C5H6 1.6E+12 0.0 11100.0 !YJ C6H5CH3+C5H5<=>C6H5CH2+C5H6 +5.4300000E+012 +0.0000000E+000 +2.0923000E+004 !\AUTHOR: !\REF: !\COMMENT: !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: !C6H5CH3+C6H5<=>C6H5CH2+C6H6 7.9E+13 0.0 12000.0 !YJ !AUTHOR: !\W. K. Metcalfe et al. Energy & Fuels 25 (2011) 4915-4936 !C6H5CH3+C6H5<=>C6H5CH2+C6H6 2.68E-01 3.95 877.06 !\AUTHOR: !\REF: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT: C6H5CH3+C6H5O<=>C6H5CH2+C6H5OH +5.4300000E+012 +0.0000000E+000 +2.0923000E+004 !\AUTHOR: !\REF: !\COMMENT: !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: C6H5CH3+C6H4CH3<=>C6H5CH2+C6H5CH3 +7.9000000E+013 +0.0000000E+000 +1.2000000E+004 !\AUTHOR: !\REF: !\COMMENT: !YINGJIA_TEST_15/10/2015 !COMMENT: HERBINET PCI 2013 297-305 C6H5CH3+C6H5OO=C6H5CH2+C6H5OOH +1.0200000E+004 +2.5000000E+000 +1.2300000E+004 !\AUTHOR: !\REF: !\COMMENT: !YINGJIA_TEST_12/10/2015 !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: THIS IS A INHIBITED REACTION AT WHOLE TEMPERATURE RANGE XA-FACTOR_1.6E11 C6H5CH3+OC6H4CH3<=>C6H5CH2+HOC6H4CH3 +8.0000000E+010 +0.0000000E+000 +1.5100000E+004 !\AUTHOR: !\REF: !\COMMENT: !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: C6H5CH3+C6H5CH2OO<=>C6H5CH2+BZCOOH +4.0000000E+011 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF: !\COMMENT: !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: !C6H5CH3+C6H5CH2O<=>C6H5CH2+C6H5CH2OH 1.6E+11 0.0 11100.0 !YJ !AUTHOR: !\Y. Sakai et al. PCI32 (2009) 411-418 C6H5CH3+C6H5CH2O<=>C6H5CH2+C6H5CH2OH +5.4300000E+012 +0.0000000E+000 +2.0923000E+004 !\AUTHOR: !\REF: !\COMMENT: !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: C6H5CH3+HOC6H4CH2<=>C6H5CH2+HOC6H4CH3 +1.6000000E+011 +0.0000000E+000 +1.5100000E+004 !\AUTHOR: !\REF: !\COMMENT: !\AUTHOR: !\REF: !CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: !C6H5OO+C6H5CH3<=>C6H5OOH+C6H5CH2 4.0E+11 0.0 14000.0 !----------------------------------------------------------------------------------------------------------------------------------FROM RING---------------------------------------------------------------------------------------------------------------------------------- !YINGJIA_TEST_10/10/2015 !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING !C6H5CH3+H<=>C6H4CH3+H2 5.0E+8 1.0 16800.0 !YJ !AUTHOR: !\REF: !Narayanaswamy et al. Combustion and Flame 157 (2010) 1879-1898 C6H5CH3+H=C6H4CH3+H2 +3.9100000E+008 +1.8000000E+000 +1.6352770E+004 !\AUTHOR: !\REF: !\COMMENT: !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING !C6H5CH3+O<=>C6H4CH3+OH 1.66E+13 0.0 14700.0 !YJ !AUTHOR: !\REF: !Narayanaswamy et al. Combustion and Flame 157 (2010) 1879-1898 C6H5CH3+O<=>C6H4CH3+OH +2.6000000E+013 +0.0000000E+000 +1.4698850E+004 !\AUTHOR: !\REF: !\COMMENT: !YINGJIA_TEST_26/10/2015 C6H5CH3+OH<=>C6H4CH3+H2O +0.681E+004 +2.6910000E+000 +6.2000000E+002 !COMMENT: 0.5A_1.361E4 !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING !C6H5CH3+HO2<=>C6H4CH3+H2O2 3.33E+11 0.0 28900.0 !YJ !\AUTHOR: !\REF: !M. Altarawneh CNF 2010 A1+HO2 /4 C6H5CH3+HO2<=>C6H4CH3+H2O2 +3.6100000E+012 +0.0000000E+000 +3.0982000E+004 !\AUTHOR: !\REF: !\COMMENT: !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING !C6H5CH3+CH3<=>C6H4CH3+CH4 1.6E+12 0.0 15000.0 !YJ !\AUTHOR: !\REF: !SAKAI ET AL. PCI 2009 32:411-418 !YINGJIA_TEST_22/10/2015 !COMMENT: 0.5A_4.37E-4 C6H5CH3+CH3<=>C6H4CH3+CH4 +2.18500000E-004 +5.0000000E+000 +1.2300000E+004 !\AUTHOR: !\REF: !\COMMENT: ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !WKM !ESTIMATED C6H5+C2H5 = C6H5C2H5 5.0E+12 0.0 0.0 A1C4H5+H=C6H6+ C4H5-N 7E12 0.0 4460 !Literature review A1C4H5+H=C6H5C2H3+C2H3 7E12 0.0 4460 !Literature review A1C4H5+H=C6H5CCH2+C2H4 7E12 0.0 4460 !Literature review A1C4H5+OH=C6H5OH+ C4H5-N 780 2.88 3221 !2006SET/NAK5081-5090 !H+C9H8=>C6H5+.5C3H4-A+.5C3H4-P .2500E+13 .000 3000.0 !Fix for non-integer stoich H+C9H8=>C6H5+C3H4-A .12500E+13 .000 3000.0 H+C9H8=>C6H5+C3H4-P .12500E+13 .000 3000.0 C10H10+C2H5=C10H9+C2H6 1.00E+11 0 10400 C10H10+C3H5-A=C10H9+C3H6 1.59E+12 0 16200 C10H10+C3H5-T=C10H9+C3H6 1.59E+12 0 16200 !WKM !REDUCED BY 50% TO PROVIDE !AGREEMENT WITH C5H6 SHOCK TUBE DATA !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O2 = CH2CHCHCO+HCO 0.60E+19 -2.48 10970.0 !NOTE CH2CHCHCO IS VINYLKETENE. !ALZUETA ET AL. !INT J CHEM KINET: 32: 498-522, 2000 CH2CHCHCO+H=C3H5-A+CO 6.6E+13 -0.02 2740. DUP CH2CHCHCO+H=C3H5-A+CO 5.9E6 2.0 1300.0 DUP !ALZUETA ET AL. !INT J CHEM KINET: 32: 498-522, 2000 CH2CHCHCO+O=CH2CHO+HCCO 3.E+8 1.45 -860. !ALZUETA ET AL. !INT J CHEM KINET: 32: 498-522, 2000 CH2CHCHCO+OH=C3H5-A+CO2 3.0E+12 0 0 CH2CHCHCO+OH=C2H2+HCCO+H2O 2.02E+13 0.0 5933.0 !PITZ2001 !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !C*CCJC*C = C*CC*CCJ 5.4E+11 -0.70 60.0 !MJR Mani CXCCJCXC AND CXCCXCCJ ARE RESONANCE STRUCTURES !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C*CC*CCJ+H = C5H81-3 2.3E+20 -1.60 3020.0 !MJR: REPLACE CXCCXCC BY C5H81-3 (SAME SPECIES) !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H81-3+H = C4H6+CH3 5.2E71 -16.38 51000.0 !MJR: REPLACE CXCCXCC BY C5H81-3 (SAME SPECIES) !MARINOV ET AL. COMBUST SCI TECH 116:211 1996 C5H81-3+H = C*CC*CCJ+H2 7.0E+6 2.0 5000.0 !MJR: REPLACE CXCCXCC BY C5H81-3 (SAME SPECIES) !MARINOV ET AL. COMBUST SCI TECH 116:211 1996 C*CC*CC+OH = C*CC*CCJ+H2O 7.0E+6 2.0 0.0 !!MJR: REPLACE CXCCXCC BY C5H81-3 (SAME SPECIES) !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. CH2CHCHCHO+O2 = C2H3CHO+HOCO 1.2E+36 -7.25 33600.0 HOCO<=>CO+OH 1.186E+14 0.13 3.646E+04 HOCO<=>CO2+H 8.220E+11 0.41 3.534E+04 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!MM from Pitsch, ABS as benz *4/6 NAPH+O = NAPH-+OH 1.33E+13 0 14700 NAPH+O2 = NAPH-+HO2 4.20E+13 0.0 60000.0 NAPH+HO2 = NAPH-+H2O2 3.7E+12 0.0 28900.0 NAPH+CH3 = NAPH-+CH4 4.88E+12 0 18920 NAPH+O = NAPH*+OH 1.33E+13 0 14700 NAPH+O2 = NAPH*+HO2 4.20E+13 0.0 60000.0 NAPH+HO2 = NAPH*+H2O2 3.7E+12 0.0 28900.0 NAPH+CH3 = NAPH*+CH4 4.88E+12 0 18920 NAPHO+HO2 => O-OA2O+H+OH 2e+12 0.0 0.0 !MM23 !!!!CONTROLLA!!!! C2H2+ C4H5-N=C6H6+H 1.65E+16 -1.01 9481 !!!2007SEN/MIL3740-3747 C2H2+ C4H5-N=FULVENE+H 1.23E+20 -2.00 1.62E04 !!!!!!!2007SEN/MIL3740-3747 !********************************************************************************************* !********************************************************************************************* !*************************************** C8 AROMATICS **************************************** !********************************************************************************************* !********************************************************************************************* !****************************** ! C6H5C2H5 ETHYLBENZENE REACTIONS !****************************** !!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 1) UNIMOLECULAR INTIATIONS !!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H5=C6H6+C2H4 1.150E+09 0.00 51699.0 ! CLARK AND PRICE 1970 CAN. J. CHEM. VOL. 48 C6H5C2H5=C6H5C2H3+H2 5.010E+12 0.00 63988.0 ! CLARK AND PRICE 1970 CAN. J. CHEM. VOL. 48 !************************************** ! C6H5C2H4 ETHYLPHENYLE RADICAL REACTIONS !************************************** C6H5CHCH3+O=C6H5+CH3CHO 1.600E+13 0.00 0.0 ! PENGLOAN C6H5CHCH3+O=C6H5CHO+CH3 1.600E+13 0.00 0.0 ! PENGLOAN C6H5CHCH3+OH=C6H5CHO+CH4 1.600E+13 0.00 0.0 ! PENGLOAN !!!C6H5CHCH3+HO2=>C6H5CHO+CH3+OH 5.000E+12 0.00 0.0 ! PENGLOAN !!!MM MERGE !***************** ! C6H5C2H3 FORMATION !***************** C4H5-N+C4H4=C6H5C2H3+H 3.160E+11 0.00 3700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C4H4+C4H4=C6H5C2H3 1.480E+14 0.00 38003.0 ! 84LUN/HEI !!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 1) UNIMOLECULAR INTIATIONS !!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H3=C6H5CHCH+H 5.000E+15 0.00 109400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !+! !!!!!!!!!!!!!!!!!!!!!!!!!!! ! 2) BIMOLECULAR INTIATIONS !!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H3+O2=C6H5CHCH+HO2 4.000E+13 0.00 59800.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !+! !!!!!!!!!!!!!!!!!!!!!!!!! ! 3) METATHESIS REACTIONS !!!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H3+HO2=C6H5CHCH+H2O2 7.500E+10 0.00 14190.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+HO2=C6H5CCH2+H2O2 7.500E+10 0.00 13190.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+O=C6H5CH2+HCO 1.200E+08 1.40 530.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ! C6H5C2H3+C6H5=C6H5CHCH+C6H6 2.000E+11 0.00 20000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+C6H5=C6H5CCH2+C6H6 2.000E+11 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+C6H5O=C6H5CHCH+C6H5OH 2.000E+11 0.00 20000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+C6H5O=C6H5CCH2+C6H5OH 2.000E+11 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+C5H5=C6H5CHCH+C5H6 2.000E+11 0.00 20000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+C5H5=C6H5CCH2+C5H6 2.000E+11 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H3+OH=C6H4C2H3+H2O 1.630E+07 1.42 1454.0 ! MARINOV 1996 C6H5C2H3+H=>C6H4C2H3+H2 1.900E+07 2.00 9698.0 ! ELLIS 2003 !!!!!!!!!!!!!!!!!!!!!!!!! ! 4) DECOMPOSITION BY HO2 !!!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H3+HO2=>C6H5CH2+HCO+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.*3 C6H5C2H3+HO2=>C6H5CHO+CH2+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216.*3 !!!!!!!!!!!!!!!! ! 7) IPSO ADDITION !!!!!!!!!!!!!!!! C6H5C2H3+H=C6H6+C2H3 2.400E+13 0.00 5123.0 ! !************************** ! STYRYL RADICAL REACTIONS !************************** C6H5CHCH+H=C6H5CCH2+H 1.000E+14 0.00 0.0 ! MARINOV 1996 C6H5CHCH=C6H5C2H+H 3.000E+12 0.00 37830.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CHCH+O2=C6H5CHO+HCO 2.000E+11 0.00 14000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CHCH+C6H5=C6H5C2H+C6H6 1.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CCH2+O2=C6H5CO+CH2O 2.000E+11 0.00 14000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CCH2+O=C6H5+CH2CO 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CCH2=C6H5C2H+H 3.000E+12 0.00 48030.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CCH2+C6H5=C6H5C2H+C6H6 1.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CCH2+OH=C6H5C2H+H2O 2.000E+13 0.00 0.0 ! MARINOV 1996 C6H5CCH2+H=C6H5C2H+H2 5.000E+13 0.00 0.0 ! MARINOV 1996 !******************* ! C6H5CH2HCO REACTIONS !******************* C6H5CH2HCO+O2=>C6H5CH2CO+HO2 2.000E+13 0.50 42200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+HO2=>C6H5CH2CO+H2O2 4.095E+04 2.50 10204.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+OH=>C6H5CH2CO+H2O 2.690E+08 1.35 -1574.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+O=>C6H5CH2CO+OH 5.850E+12 0.00 1808.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+H=>C6H5CH2CO+H2 4.095E+09 1.16 2404.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+CH3=>C6H5CH2CO+CH4 3.498E-08 6.21 1639.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO=>C6H5CH2+HCO 5.000E+16 0.00 71600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2HCO+H=C6H6+CH2CHO 5.780E+13 0.00 8088.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !***************************************** ! C6H5CH2CO PHENYLACETYLE RADICAL REACTIONS !***************************************** C6H5CH2CO=C6H5CH2+CO 3.980E+14 0.00 29401.0 ! 71SOL/BEN2 C6H5CH2CO+O2=C6H5CH2O+CO2 3.000E+10 0.00 2870.0 ! EST/C3H3+O2 C6H5CH2CO+HO2=>C6H5CH2+CO2+OH 2.000E+13 0.00 0.0 ! EST/RAD+HO2 C6H5+CH2CO=C6H5CH2CO 3.200E+04 2.40 489.0 ! CHOI AND LIN 2004 CHEMPHYSCHEM VOL. 5 PP. 225-232 !***************************************** ! C6H5COCH2 RADICAL REACTIONS !***************************************** C6H5+CH2CO=C6H5COCH2 6.200E+19 -2.30 15083.0 ! CHOI AND LIN 2004 CHEMPHYSCHEM VOL. 5 PP. 225-232 !******************************** ! PHENYLACETYLENE C6H5C2H REACTIONS !******************************** C6H5C2H+OH=>C6H6+HCCO 1.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H+H=C6H4C2H+H2 5.000E+13 -0.48 1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H+OH=C6H4C2H+H2O 1.050E+13 0.00 4565.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H+C2H=C6H4C2H+C2H2 2.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H+O=C6H5CCO+H 4.800E+09 1.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H+CH3=C6H4C2H+CH4 1.670E+12 0.00 15057.0 ! MARINOV 1996 !******************************** ! C6H4C2H RADICAL REACTIONS !******************************** C6H4C2H+C2H2=A1C2HAC 1.900E+21 -2.93 8100.0 ! 94WANG/FRENK 10BAR 28/10/04 C6H4C2H+C2H2=NAPH- 5.100E+48 -10.53 28000.0 ! 94WANG/FRENK 10BAR 28/10/04 C6H4C2H+H=C6H5C2H 4.200E+11 0.48 -71.7 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !******************************** ! C6H5CCO RADICAL REACTIONS !******************************** C6H5CCO+O2=C6H5CO+CO2 1.00E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !******************************** ! C6H5CHCO PHENYLKETENE REACTIONS !******************************** C6H5CHCO+OH=C6H5CH2+CO2 3.730E+12 0.00 -1010.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CHCO+H=C6H5CH2+CO 4.400E+12 0.00 1459.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CHCO+O=C6H5CHO+CO 3.200E+12 0.00 -437.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !********************************************************************************************* !********************************************************************************************* !*************************************** C9 AROMATICS **************************************** !********************************************************************************************* !********************************************************************************************* !******************************* ! PBZ PROPYLBENZENE REACTIONS !******************************* !!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 1) UNIMOLECULAR INTIATIONS !!!!!!!!!!!!!!!!!!!!!!!!!!!! PBZ(+M)=C6H5CH2+C2H5(+M) 2.3040E+022 -1.586 7.7244E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 9.9950E+074 -17.210 5.9050E+04 / TROE / 8.6645E-05 2.1360E+02 2.1360E+02 3.5653E+03 / PBZ(+M)=C6H5CH2CH2+CH3(+M) 7.0600E+020 -1.268 8.9013E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 3.6320E+047 -9.310 6.8670E+04 / TROE / 7.9892E-02 4.4217E+02 1.5453E+10 2.7729E+03 / PBZ(+M)=C6H5+NC3H7(+M) 1.2560E+022 -1.318 1.0232E+05 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 6.7090E+041 -7.340 8.4810E+04 / TROE / 2.5666E-01 5.4281E+02 3.9319E+12 3.2173E+03 / PBZ=PBZJA+H 9.000E+15 0.00 100210.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ=PBZJB+H 6.000E+15 0.00 99110.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ=PBZJC+H 6.000E+15 0.00 86210.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!! ! 2) BIMOLECULAR INTIATIONS !!!!!!!!!!!!!!!!!!!!!!!!!!! PBZ+O2=PBZJA+HO2 3.000E+13 0.000 5.229E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+O2=PBZJB+HO2 2.000E+13 0.000 4.964E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+O2=PBZJC+HO2 2.200E+12 0.000 3.722E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!! ! 3) IPSO ADDITION !!!!!!!!!!!!!!!!!! PBZ+H=NC3H7+C6H6 2.400E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!! ! 4) METATHESIS REACTIONS !!!!!!!!!!!!!!!!!!!!!!!!! PBZ+H=PBZJA+H2 6.650E+05 2.540 6.756E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+H=PBZJB+H2 1.300E+06 2.40 4470.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+H=PBZJC+H2 3.376E+05 2.36 207 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+O=PBZJA+OH 9.800E+05 2.430 4.750E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+O=PBZJB+OH 5.510E+05 2.450 2.830E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+O=PBZJC+OH 6.600E+05 2.430 1.210E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+OH=PBZJA+H2O 5.270E+09 0.970 1.586E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+OH=PBZJB+H2O 4.670E+07 1.610 -3.500E+01 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+OH=PBZJC+H2O 2.764E+04 2.640 -1.919E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+HO2=PBZJA+H2O2 2.380E+04 2.550 1.649E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+HO2=PBZJB+H2O2 9.640E+03 2.600 1.391E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+HO2=PBZJC+H2O2 6.80E+03 2.55 10114 !!!WALKER PBZ+CH3=PBZJA+CH4 4.521E-01 3.650 7.154E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+CH3=PBZJB+CH4 1.510E+00 3.460 5.481E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+CH3=PBZJC+CH4 3.690E+00 3.310 4.002E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+C2H3=PBZJA+C2H4 6.000E+02 3.30 10502.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C2H3=PBZJB+C2H4 1.000E+03 3.10 8829.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C2H3=PBZJC+C2H4 1.000E+03 3.10 8829.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C2H5=PBZJA+C2H6 3.160E+11 0.00 12300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C2H5=PBZJB+C2H6 5.010E+10 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C2H5=PBZJC+C2H6 5.010E+10 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-A=PBZJA+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-A=PBZJB+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-A=PBZJC+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-T=PBZJA+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-T=PBZJB+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-T=PBZJC+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-S=PBZJA+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-S=PBZJB+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C3H5-S=PBZJC+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5=PBZJA+C6H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5=PBZJB+C6H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5=PBZJC+C6H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CH2=PBZJA+C6H5CH3 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CH2=PBZJB+C6H5CH3 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CH2=PBZJC+C6H5CH3 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CHCH3=PBZJA+C6H5C2H5 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CHCH3=PBZJB+C6H5C2H5 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+C6H5CHCH3=PBZJC+C6H5C2H5 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZ+CH3O=PBZJA+CH3OH 2.170E+11 0.000 6.458E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+CH3O=PBZJB+CH3OH 1.450E+11 0.000 4.571E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZ+CH3O=PBZJC+CH3OH 4.000E+01 2.900 8.609E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !************************************** ! PBZ PROPYLPHENYLE RADICAL REACTIONS !************************************** !!!!!!!!!!!!!!!!!! ! 2) DECOMPOSITION !!!!!!!!!!!!!!!!!! C6H5CH2+C2H4=PBZJA 4.000E+11 0.000 13050.0 ! Based on C2H4+C3H5-A<=>C5H91-5 C6H5+C3H6=PBZJB 17.00E+3 2.47 735 !from 2006PAR/NAM8729-8735 C6H5C2H3+CH3=PBZJC 0.600E+11 0.0 7500 !Based on C4H6+CH3 PBZJC=C6H5C2H3+CH3 C6H5C3H5-1+H=PBZJA 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C3H5-1+H=PBZJB 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C3H5-2+H=PBZJB 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C3H5-2+H=PBZJC 2.50E+11 0.50 2620 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 3) DECOMPOSITION BY OH, O, HO2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! PBZJB+O=C6H5CH2+CH3CHO 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZJB+OH=C6H5CH3+CH3CHO 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZJB+HO2=>C6H5CH2+CH3CHO+OH 5.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZJC+O=C6H5CHO+C2H5 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZJC+OH=C6H5CHO+C2H6 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZJC+HO2=PBOJ+OH 1.000E+13 0.00 0.0 ! Based on C6H5CH2+HO2 PBOJ=C6H5CHO+C2H5 1.00E+13 0.0 26000 ! PBOJ=PBO+H 1.000E+14 0.000 2.910E+04 !REF C3H5O C6H5+C2H5CO=PBO 2e12 0.0 0.0 !ESTIMATED !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! O2 Addition !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! PBZJA+O2=PBZAOO 4.52E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZJB+O2=PBZBOO 7.54E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZJC+O2=PBZCOO 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 4) ALKENES FORMATION !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! PBZAOO=C6H5C3H5-1+HO2 10.040E+38 -8.11 4.05E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZBOO=C6H5C3H5-1+HO2 10.080E+42 -9.41 4.15E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZBOO=C6H5C3H5-2+HO2 1E+10 0.86 27600 !M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, Proc. Combust. Inst 34 (2013) 315--323. PBZCOO=C6H5C3H5-2+HO2 5E+10 0.76 27200 !M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, Proc. Combust. Inst 34 (2013) 315--323. /2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! LT DEGENERATE BRANCHING PATH MECH ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !ROO-->QOOH PBZAOO=PBOOHA-B 2.00E+11 0.0 26450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZAOO=PBOOHA-C 2.500E+10 0.000 1.845E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZBOO=PBOOHB-A 3.00E+11 0.0 29000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZBOO=PBOOHB-C 2.000E+11 0.000 2.445E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZCOO=PBOOHC-A 3.75E+10 0.0 24000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBZCOO=PBOOHC-B 2.00E+11 0.0 26450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !QOOH DECOMPOSITION TO HO2 + ALKENE HO2+C6H5C3H5-2=PBOOHA-B 2.00E+10 0.0 13700.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. HO2+C6H5C3H5-2=PBOOHB-A 2.00E+10 0.0 13700.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. HO2+C6H5C3H5-1=PBOOHC-B 1.00E+11 0.0 12000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. HO2+C6H5C3H5-1=PBOOHB-C 1.00E+11 0.0 11000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. ! !QOOH DECOMPOSITION C6H5C2H3+CH2O2H=PBOOHA-C 8.500E+10 0.00 8.300E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHC-A=OH+C2H4+C6H5CHO 3e13 0.0 23000 !Estimated based on M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !QOOH CYCLIC ETHER PBOOHA-B=CYC3AB+OH 6.00E+11 0.0 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHA-C=CYCLO4+OH 7.50E+10 0.0 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHB-A=CYC3AB+OH 6.00E+11 0.0 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHB-C=CYC3CB+OH 6.00E+11 0.0 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHC-A=CYCLO4+OH 7.50E+10 0.0 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHC-B=CYC3CB+OH 6.00E+11 0.0 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4+O2=C6H5CCH2+CH2O+HO2 2.04E+07 2.0 40722.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4+H=C6H5CCH2+CH2O+H2 2.57E+07 2.0 3950.6 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4+OH=C6H5CCH2+CH2O+H2O 4.79E+06 2.0 -2259.8 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4+O=C6H5CCH2+CH2O+OH 1.62E+07 2.0 2579.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4+HO2=C6H5CCH2+CH2O+H2O2 6.46E+05 2.0 11887.7 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYCLO4=C2H4+C6H5CHO 1E+16 0.0 71000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3AB+O2=C6H5CHCH+CH2O+HO2 2.04E+07 2.0 40722.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3AB+H=C6H5CHCH+CH2O+H2 2.57E+07 2.0 3950.6 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3AB+OH=C6H5CHCH+CH2O+H2O 4.79E+06 2.0 -2259.8 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3AB+O=C6H5CHCH+CH2O+OH 1.62E+07 2.0 2579.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3AB+HO2=C6H5CHCH+CH2O+H2O2 6.46E+05 2.0 11887.7 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3CB+O2=C6H5+CH3CHCO+HO2 2.04E+07 2.0 40722.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3CB+H=C6H5+CH3CHCO+H2 2.57E+07 2.0 3950.6 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3CB+OH=C6H5+CH3CHCO+H2O 4.79E+06 2.0 -2259.8 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3CB+O=C6H5+CH3CHCO+OH 1.62E+07 2.0 2579.5 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CYC3CB+HO2=C6H5+CH3CHCO+H2O2 6.46E+05 2.0 11887.7 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !QOOH+O2-->OOQOOH PBOOHA-B+O2=PBOOHAOOB 7.54E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHA-C+O2=PBOOHAOOC 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. PBOOHB-A+O2=PBOOHBOOA 4.52E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHB-C+O2=PBOOHBOOC 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. PBOOHC-A+O2=PBOOHCOOA 4.52E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHC-B+O2=PBOOHCOOB 7.54E+12 0.0 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !ALTERNATIVE PATHWAY PBENOOH=OH+CH2O+C6H5CHCH 1e16 0.0 39000. !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !OOQOOH-->KET+OH PBOOHAOOB=PBKETAB+OH 2.00E+11 0.0 26000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHAOOC=PBKETAC+OH 2.50E+10 0.0 21000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHBOOA=PBKETBA+OH 1.00E+11 0.0 23450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHBOOC=PBKETBC+OH 1.00E+11 0.0 23450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHCOOA=PBKETCA+OH 6.25E+09 0.0 16450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBOOHCOOB=PBKETCB+OH 1.00E+11 0.0 24450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. ! ! PBOOHAOOC=C6H5CHO+OH+C2H3OOH 5.00E+10 0.0 20450.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. ! ! !KET DECOMPOSITION PBKETAB=OH+CHOCHO+C6H5CH2 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBKETAC=OH+C6H5CHO+CH2CHO 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBKETBA=OH+CO+CH2O+C6H5CH2 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBKETBC=OH+C6H5CHO+CH3CO 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBKETCA=OH+CH2O+CH2CO+C6H5 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. PBKETCB=OH+CH3CHO+C6H5CO 1e16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !*********************************** ! C6H5C3H5-1 3-PHENYLPROPENE REACTIONS !*********************************** !!!!!!!!!!!!!!!!!! ! 1) DECOMPOSITION !!!!!!!!!!!!!!!!!! C6H5C3H5-1=C6H5CH2+C2H3 8.000E+15 0.00 88500.0 !+! C6H5C3H4+H=C6H5C3H5-1 1e14 0.0 0.0 !WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 !!!!!!!!!!!!!!!!!!!!!!!!! ! 2) METATHESIS REACTIONS !!!!!!!!!!!!!!!!!!!!!!!!! C6H5C3H5-1+H=C6H5C3H4+H2 3.376E+05 2.360 2.070E+02 C6H5C3H5-1+O=C6H5C3H4+OH 6.600E+05 2.430 1.210E+03 C6H5C3H5-1+OH=C6H5C3H4+H2O 2.764E+04 2.640 -1.919E+03 C6H5C3H5-1+HO2=C6H5C3H4+H2O2 4.820E+03 2.550 1.053E+04 C6H5C3H5-1+O2=C6H5C3H4+HO2 2.200E+12 0.000 3.722E+04 C6H5C3H5-1+CH3=C6H5C3H4+CH4 3.690E+00 3.310 4.002E+03 C6H5C3H5-1+C6H5=C6H5C3H4+C6H6 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+C6H5CH2=C6H5C3H4+C6H5CH3 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+C6H5CH2CH2=C6H5C3H4+C6H5C2H5 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!! ! 3) IPSO ADDITION !!!!!!!!!!!!!!!!!! C6H5C3H5-1+H=C6H6+C3H5-A 5.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 4) DECOMPOSITION BY O, OH, HO2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C3H5-1+HO2=>C6H5CH2CH2+HCO+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+HO2=>C6H5CH2CO+CH3+OH 2.500E+12 1.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+O=C6H5C2H3+CH2O 7.020E+07 1.57 -1628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+O=C6H5CHO+C2H4 4.689E+07 1.57 -1628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+OH=>C6H5CH2CH2+CH2O 1.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-1+OH=>C6H5CH2HCO+CH3 1.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !*********************************** ! C6H5C3H5-2 1-PHENYLPROPENE REACTIONS !*********************************** !!!!!!!!!!!!!!!!!! ! 1) DECOMPOSITION !!!!!!!!!!!!!!!!!! C6H5C3H5-2=C6H5CHCH+CH3 3.000E+17 0.00 99000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2=C6H5+C3H5-S 8.000E+15 0.00 163800.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !C6H5C3H5-2=C6H5C3H4+H 2.100E+15 0.00 88230.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+H=C6H5C3H5-2 1e14 0.0 0.0 !WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 !!!!!!!!!!!!!!!!!!!!!!!!! ! 2) METATHESIS REACTIONS !!!!!!!!!!!!!!!!!!!!!!!!! C6H5C3H5-2+H=C6H5C3H4+H2 1.730E+05 2.500 2.492E+03 C6H5C3H5-2+O=C6H5C3H4+OH 4.410E+05 2.420 3.150E+03 C6H5C3H5-2+OH=C6H5C3H4+H2O 3.120E+06 2.000 -1.298E+03 ! C6H5C3H5-2+HO2=C6H5C3H4+H2O2 2.700E+04 2.500 1.234E+04 C6H5C3H5-2+O2=C6H5C3H4+HO2 3.300E+12 0.000 3.990E+04 C6H5C3H5-2+CH3=C6H5C3H4+CH4 2.210E+00 3.500 5.675E+03 ! C6H5C3H5-2+C6H5=C6H5C3H4+C6H6 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+C6H5CH2=C6H5C3H4+C6H5CH3 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+C6H5CH2CH2=C6H5C3H4+C6H5C2H5 2.800E+12 0.00 11220.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 4) DECOMPOSITION BY O, OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C3H5-2+O=C6H5CHO+C2H4 7.000E+07 1.57 -628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+O=C6H5C2H3+CH2O 4.700E+07 1.57 -628.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+OH=>C6H5CHO+C2H5 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+OH=>C6H5CH2+CH3CHO 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!! ! 5) OH ADDITION !!!!!!!!!!!!!!!! C6H5C3H5-2+OH=CC6H5C3H5OHB 4.750E+12 0.00 -782.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H5-2+OH=BC6H5C3H5OHC 4.750E+12 0.00 -782.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !****************************************** ! C6H5C3H4 PROPENYLEPHENYLE RADICAL REACTIONS !****************************************** C6H5C3H4+HO2=COC6H5C3H4-1+OH 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+HO2=AOC6H5C3H4-2+OH 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+CH3O2=COC6H5C3H4-1+CH3O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+CH3O2=AOC6H5C3H4-2+CH3O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+C2H5O2=COC6H5C3H4-1+C2H5O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+C2H5O2=AOC6H5C3H4-2+C2H5O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+NC3H7O2=COC6H5C3H4-1+NC3H7O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+NC3H7O2=AOC6H5C3H4-2+NC3H7O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+IC3H7O2=COC6H5C3H4-1+IC3H7O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+IC3H7O2=AOC6H5C3H4-2+IC3H7O 1.900E+12 0.0 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C3H4+O2=C6H5CHO+CH2CHO 1.060E+10 0.34 12838.0 ! BOZELLI IDEM C3H5-A !****************************************** ! C6H5C3H4O RADICAL REACTIONS !****************************************** COC6H5C3H4-1=C6H5CHO+C2H3 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. AOC6H5C3H4-2=CH2O+C6H5CHCH 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !****************************************** ! C6H5C3H5OH RADICAL REACTIONS !****************************************** CC6H5C3H5OHB+O2=PBZOHBQJC 4.580E+11 0.00 -378.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BC6H5C3H5OHC+O2=PBZOHCQJB 2.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BC6H5C3H5OHA+O2=PBZOHAQJB 2.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. AC6H5C3H5OHB+O2=PBZOHBQJA 2.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !****************************************** ! O2C6H5C3H5OH RADICAL REACTIONS !****************************************** PBZOHBQJC=C6H5CHO+CH3CHO+OH 1.000E+16 0.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZOHCQJB=C6H5CHO+CH3CHO+OH 1.000E+16 0.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZOHAQJB=C6H5CH2HCO+CH2O+OH 1.000E+16 0.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. PBZOHBQJA=C6H5CH2HCO+CH2O+OH 1.000E+16 0.00 25000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !*************************** ! 3-PHENYLPROPANAL REACTIONS !*************************** C6H5C2H4HCO+O2=>C6H5C2H4CO+HO2 2.000E+13 0.50 42200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO+HO2=>C6H5C2H4CO+H2O2 1.700E+12 0.00 10700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO+OH=>C6H5C2H4CO+H2O 2.350E+10 0.73 -1113.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO+O=>C6H5C2H4CO+OH 5.850E+12 0.00 1808.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO+H=>C6H5C2H4CO+H2 5.540E+02 3.50 5167.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO+CH3=>C6H5C2H4CO+CH4 2.250E+00 4.00 8285.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4HCO=>C6H5CH2CH2+HCO 5.000E+16 0.00 72250.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !************************************* ! 3-PHENYLPROPANOYLE RADICAL REACTIONS !************************************* C6H5C2H4CO=C6H5CH2CH2+CO 8.000E+13 0.00 30000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C2H4CO+HO2=>C6H5CH2CH2+CO2+OH 2.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !*************************** ! C6H5CH2COCH2 REACTIONS !*************************** C6H5CH2COCH2=C6H5CH2+CH2CO 4.000E+13 0.00 13500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2COCH2+O2=C6H5CH2COCH2O2 9.000E+18 -2.50 0.0 ! BUDA ET AL., COMBUST FLAME, 142 (2005) 170-186 (KS) C6H5CH2COCH2O2+HO2=C6H5CH2COCH2O2H+O2 2.290E+11 0.00 -1790.0 ! ATKINSON ET AL., 2001 C6H5CH2COCH2O2H=C6H5CH2COCH2O+OH 1.500E+16 0.00 42500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2CO+CH2O=C6H5CH2COCH2O 1.500E+11 0.00 11900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !*************************** ! C6H5COC2H4 REACTIONS !*************************** C6H5COC2H4=C6H5CO+C2H4 4.000E+13 0.00 27870.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5COC2H4+O2=C6H5COC2H3+HO2 5.000E+12 0.00 5000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5COC2H4+O2=C6H5COCH2CH2O2 9.000E+18 -2.50 0.0 ! BUDA ET AL., COMBUST FLAME, 142 (2005) 170-186 (KS) C6H5COCH2CH2O2+HO2=C6H5COCH2CH2O2H+O2 2.290E+11 0.00 -1790.0 ! ATKINSON ET AL., 2001 C6H5COCH2CH2O2H=C6H5COCH2CH2O+OH 1.500E+16 0.00 42500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5COCH2+CH2O=C6H5COCH2CH2O 1.500E+11 0.00 11900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !*************************** ! C6H5COC2H3 REACTIONS !*************************** C6H5COC2H3=>C6H5CO+C2H3 1.219E+23 -1.99 83950.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5COC2H3=>C6H5+C2H3CO 1.219E+23 -1.99 83950.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !******************************** ! C6H5CH2CHCO BENZYLKETENE REACTIONS !******************************** C6H5CH2CHCO+OH=C6H5CH2CH2+CO2 3.730E+12 0.00 -1010.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2CHCO+H=C6H5CH2CH2+CO 4.400E+12 0.00 1459.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5CH2CHCO+O=C6H5CH2HCO+CO 3.200E+12 0.00 -437.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!BUTYLBENZENE !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !--------------------- !--------------------- ! INITIATION REACTIONS !--------------------- !--------------------- !************************** ! UNIMOLECULAR INITIATION !1) C6H5C4H9=R1+R2 !2) C6H5C4H9=H+C6H5C4H8 !************************* C6H5C4H9(+M)=PBZJA+CH3(+M) 3.2930E+021 -1.593 8.8922E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 1.5950E+034 -5.630 5.4290E+04 / TROE / 2.4108E-02 3.5084E+02 1.1934E+13 2.3171E+03 / C6H5C4H9(+M)=C6H5CH2+NC3H7(+M) 2.304E+022 -1.586 7.7244E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 2.308E+075 -17.230 5.9090E+04 / TROE / 3.0457E-03 1.6198E+02 1.7113E+02 3.4175E+03 / C6H5C4H9(+M)=PC4H9+C6H5(+M) 2.5430E+020 -1.239 1.0252E+05 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 1.2680E+020 -1.520 6.7180E+04 / TROE / 1.8958E-01 4.4279E+02 1.5466E+10 2.7342E+03 / C6H5C4H9(+M)=C6H5CH2CH2+C2H5(+M) 1.1440E+024 -2.218 8.726E+04 ! D. Darcy, C. J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, T. Niass, O. Mathieu, S. S. Ahmed, C. K. Westbrook, H. J. Curran, Combust. Flame 159 (2012) 2219--2232. LOW / 3.6430E+038 -6.790 5.2480E+04 / TROE / 3.0486E-03 3.3769E+02 7.7939E+12 2.2580E+03 / C6H5C4H9=AC6H5C4H8+H 1.760E+17 -0.36 101200.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 C6H5C4H9=BC6H5C4H8+H 2.610E+18 -0.70 98686.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 C6H5C4H9=CC6H5C4H8+H 2.610E+18 -0.70 98686.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 C6H5C4H9=DC6H5C4H8+H 1.680E+14 0.17 86365.0 ! ESTIMATED FRON REVERSE CONSTANT KREV=1E+14, WESTBROOK ET AL 2009 COMB. FLAME VOL. 156 PP. 181-199 !************************** ! BIMOLECULAR INITIATION ! C6H5C4H9+O2=HO2+C6H5C4H8 !************************** C6H5C4H9+O2=DC6H5C4H8+HO2 2E+12 0.0 38700 ! 1994BAU/COB847-1033 -1000 C6H5C4H9+O2=CC6H5C4H8+HO2 2.000E+13 0.000 4.964E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O2=BC6H5C4H8+HO2 2.000E+13 0.000 4.964E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O2=AC6H5C4H8+HO2 3.000E+13 0.000 5.229E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !-------------- !-------------- ! IPSO ADDITION !-------------- !-------------- C6H5C4H9+H=C6H6+PC4H9 9.600E+13 0.00 5123.0 ! ROBAUGH AND TSANG 1986 J. PHYS. CHEM. VOL. 90 PP.4159-4163 ; MULTIPLIED BY 4 C6H5C4H9+OH=C6H5OH+PC4H9 7.830E+02 2.88 3221.0 ! IDEM TOLUENE SETA 2006 J.PHYS.CHEM.A VOL.110 P.5081 !--------------------- !--------------------- ! METAHTESIS REACTIONS !--------------------- !--------------------- !**************************************************************** ! METATHESIS REACTIONS !C6H5C4H9+X=HX+C6H5C4H8 ! X=OH, HO2, H, O, HCO,CH3CO,C2H5CO, C2H5, ! IC3H7 ETNC3H7,,C2H5O, ,C3H5-A,NC3H7O2,IC3H7O2, ! CH3,CH3O,CH3O2, HCO3, !**************************************************************** C6H5C4H9+OH=DC6H5C4H8+H2O 2.764E+04 2.640 -1.919E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+OH=BC6H5C4H8+H2O 4.670E+07 1.610 -3.500E+01 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+OH=CC6H5C4H8+H2O 4.670E+07 1.610 -3.500E+01 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+OH=AC6H5C4H8+H2O 5.270E+09 0.970 1.586E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+HO2=AC6H5C4H8+H2O2 2.380E+04 2.550 1.649E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+HO2=BC6H5C4H8+H2O2 9.640E+03 2.600 1.391E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+HO2=CC6H5C4H8+H2O2 9.640E+03 2.600 1.391E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+HO2=DC6H5C4H8+H2O2 6.80E+03 2.550 1.011E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+H=AC6H5C4H8+H2 6.650E+05 2.54 6.756E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+H=BC6H5C4H8+H2 1.300E+06 2.40 4470.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+H=CC6H5C4H8+H2 1.300E+06 2.40 4470.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+H=DC6H5C4H8+H2 3.376E+05 2.36 207.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O=DC6H5C4H8+OH 6.600E+05 2.430 1.210E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O=CC6H5C4H8+OH 5.510E+05 2.450 2.830E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O=BC6H5C4H8+OH 5.510E+05 2.450 2.830E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+O=AC6H5C4H8+OH 9.800E+05 2.430 4.750E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3=AC6H5C4H8+CH4 4.521E-01 3.650 7.154E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3=BC6H5C4H8+CH4 1.510E+00 3.460 5.481E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3=CC6H5C4H8+CH4 1.510E+00 3.460 5.481E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3=DC6H5C4H8+CH4 3.690E+00 3.310 4.002E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+C2H5=DC6H5C4H8+C2H6 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H5=CC6H5C4H8+C2H6 1.000E+11 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H5=BC6H5C4H8+C2H6 1.000E+11 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H5=AC6H5C4H8+C2H6 1.580E+11 0.00 12300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H3=DC6H5C4H8+C2H4 2.600E+12 0.00 6012.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H3=CC6H5C4H8+C2H4 8.000E+11 0.00 16800.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H3=BC6H5C4H8+C2H4 8.000E+11 0.00 16800.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C2H3=AC6H5C4H8+C2H4 1.000E+12 0.00 18000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+NC3H7=DC6H5C4H8+C3H8 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+NC3H7=CC6H5C4H8+C3H8 1.000E+11 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+NC3H7=BC6H5C4H8+C3H8 1.000E+11 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+NC3H7=AC6H5C4H8+C3H8 1.580E+11 0.00 12300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C3H5-A=DC6H5C4H8+C3H6 2.800E+12 0.00 11219.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C3H5-A=CC6H5C4H8+C3H6 3.160E+11 0.00 16400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C3H5-A=BC6H5C4H8+C3H6 3.160E+11 0.00 16400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C3H5-A=AC6H5C4H8+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+CH3O=DC6H5C4H8+CH3OH 4.000E+01 2.900 8.609E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O=CC6H5C4H8+CH3OH 1.450E+11 0.000 4.571E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O=BC6H5C4H8+CH3OH 1.450E+11 0.000 4.571E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O=AC6H5C4H8+CH3OH 2.170E+11 0.000 6.458E+03 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O2=DC6H5C4H8+CH3O2H 4.820E+03 2.55 1.053E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O2=CC6H5C4H8+CH3O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O2=BC6H5C4H8+CH3O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+CH3O2=AC6H5C4H8+CH3O2H 1.386E+00 3.97 1.828E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+C2H5O2=DC6H5C4H8+C2H5O2H 4.820E+03 2.55 1.053E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+C2H5O2=CC6H5C4H8+C2H5O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+C2H5O2=BC6H5C4H8+C2H5O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+C2H5O2=AC6H5C4H8+C2H5O2H 1.386E+00 3.97 1.828E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+NC3H7O2=DC6H5C4H8+NC3H7O2H 4.820E+03 2.55 1.053E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+NC3H7O2=CC6H5C4H8+NC3H7O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+NC3H7O2=BC6H5C4H8+NC3H7O2H 2.037E+01 3.58 1.481E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H9+NC3H7O2=AC6H5C4H8+NC3H7O2H 1.386E+00 3.97 1.828E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !----------------- !----------------- ! C6H5C4H8 REACTIONS !----------------- !----------------- !************************************** ! 1) C-C BONDSCISION ! 2) C-H BONDSCISSION :ALKENE FORMATION ! 3) OXYDATION REACTIONS ! 4) DECOMPOSTION BY O, OHAND HO2ATTACK ! 5) ISOMERISATION ! 6) O2ADDITION ! 7) ALKOXY FORMATION !************************************** !!!!!!!!!!!!!!!!!!!!!! ! 1)C-C BONDSCISION !!!!!!!!!!!!!!!!!!!!!! C3H6+C6H5CH2=BC6H5C4H8 4.000E+11 0.000 16900.0 !!!!!BASED ON C3H5-A+C3H6=C6H111-5 8.500E+10 0.00 7800.0 ! C6H5CH2CH2+C2H4=AC6H5C4H8 6.600E+03 2.48 6130.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C2H3+C2H5=DC6H5C4H8 4.250E+10 0.000 8300.0 !!MM Based on C2H5+C4H6=C6H111-3 !! 2.000E+13 0.00 33385.0 ! ESTIMATIONDEAN CH3+C6H5C3H5-1=CC6H5C4H8 1.760E+04 2.480 6.130E+03 !!MM Based on CH3+C3H6 C6H5+C4H8-1=CC6H5C4H8 17.00E+3 2.47 735 !!MM Like NPZ!! 2.000E+13 0.00 35900.0 ! ESTIMATIONDEAN !!!!!!!!!!!!!!!!!!!!!! ! 2)C-H BONDSCISSION !C6H5C4H8=C6H5C4H7+H !!!!!!!!!!!!!!!!!!!!!! C6H5C4H7-3+H=DC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-3+H=CC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-2+H=CC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-2+H=BC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-1+H=BC6H5C4H8 2.50E+11 0.50 2620 C6H5C4H7-1+H=AC6H5C4H8 2.50E+11 0.50 2620 !!!!!!!!!!!!!!!!!!!!!! ! 3) OXYDATION REACTIONS !C6H5C4H8+O2=C6H5C4H7+HO2 !!!!!!!!!!!!!!!!!!!!!! !SUBSTITUDED BY DIRECT ELIMINATION HO2 C6H5C4H8QJD=C6H5C4H7-3+HO2 5E+10 0.76 27200 !M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, Proc. Combust. Inst 34 (2013) 315--323. /2 C6H5C4H8QJC=C6H5C4H7-3+HO2 1E+10 0.86 27600 !M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, Proc. Combust. Inst 34 (2013) 315--323. C6H5C4H8QJC=C6H5C4H7-2+HO2 10.040E+38 -8.11 4.05E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJB=C6H5C4H7-2+HO2 10.040E+38 -8.11 4.05E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJA=C6H5C4H7-1+HO2 10.040E+38 -8.11 4.05E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208.! C6H5C4H8QJB=C6H5C4H7-1+HO2 10.080E+42 -9.41 4.15E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 4) DECOMPOSTION BY O, OH AND HO2 ! C6H5C4H8+O=ALKYL+ALDEHYDE ! C6H5C4H8+OH=ALKANE+ALDEHYDE ! C6H5C4H8+HO2=>ALKYL+ALDEHYDE+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! DC6H5C4H8+O=C6H5CHO+NC3H7 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H8+OH=C6H5CHO+C3H8 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H8+O=C6H5CH2+C2H5CHO 1.600E+13 0.00 0.0 CC6H5C4H8+OH=C6H5CH3+C2H5CHO 1.600E+13 0.00 0.0 BC6H5C4H8+O=C6H5CH2CH2+CH3CHO 1.600E+13 0.00 0.0 BC6H5C4H8+OH=C6H5C2H5+CH3CHO 1.600E+13 0.00 0.0 AC6H5C4H8+O=CH2O+PBZJA 1.600E+13 0.00 0.0 AC6H5C4H8+OH=PBZ+CH2O 1.600E+13 0.00 0.0 !!!!!!!!!!!!!!!!!! ! 5)ISOMERISATION !!!!!!!!!!!!!!!!!! AC6H5C4H8=DC6H5C4H8 1.00E12 0.0 2.98E04 !!MM BASED ON 1995HAN/WAL1431-1438 C6H111-6=C6H111-3 !!!!!!!!!!!!!!!!!!!!!! ! 6) O2 ADDITION !C6H5C4H8+O2=C6H5C4H8O2 !!!!!!!!!!!!!!!!!!!!!! AC6H5C4H8+O2=C6H5C4H8QJA .4520E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+O2=C6H5C4H8QJB .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+O2=C6H5C4H8QJC .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+O2=C6H5C4H8QJD 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 7)ALKOXY FORMATION !C6H5C4H8+RO2=C6H5C4H8O+RO ! RO2=HO2,CH3O2,C2H5O2,NC3H7O2,IC3H7O2, ! HCO3,C6H5C4H8O2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! DC6H5C4H8+HO2=C6H5C4H8OJD+OH 1.000E+13 0.00 0.0 !based on C6H5CH2+HO2 CC6H5C4H8+HO2=C6H5C4H8OJC+OH 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+HO2=C6H5C4H8OJB+OH 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+HO2=C6H5C4H8OJA+OH 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+CH3O2=C6H5C4H8OJD+CH3O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+CH3O2=C6H5C4H8OJC+CH3O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+CH3O2=C6H5C4H8OJB+CH3O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+CH3O2=C6H5C4H8OJA+CH3O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+C2H5O2=C6H5C4H8OJD+C2H5O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+C2H5O2=C6H5C4H8OJC+C2H5O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+C2H5O2=C6H5C4H8OJB+C2H5O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+C2H5O2=C6H5C4H8OJA+C2H5O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+NC3H7O2=C6H5C4H8OJD+NC3H7O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+NC3H7O2=C6H5C4H8OJC+NC3H7O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+NC3H7O2=C6H5C4H8OJB+NC3H7O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+NC3H7O2=C6H5C4H8OJA+NC3H7O 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+C6H5C4H8QJD=C6H5C4H8OJD+C6H5C4H8OJD 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+C6H5C4H8QJD=C6H5C4H8OJC+C6H5C4H8OJD 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+C6H5C4H8QJD=C6H5C4H8OJB+C6H5C4H8OJD 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+C6H5C4H8QJD=C6H5C4H8OJA+C6H5C4H8OJD 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+C6H5C4H8QJC=C6H5C4H8OJD+C6H5C4H8OJC 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+C6H5C4H8QJC=C6H5C4H8OJC+C6H5C4H8OJC 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+C6H5C4H8QJC=C6H5C4H8OJB+C6H5C4H8OJC 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+C6H5C4H8QJC=C6H5C4H8OJA+C6H5C4H8OJC 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+C6H5C4H8QJB=C6H5C4H8OJD+C6H5C4H8OJB 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+C6H5C4H8QJB=C6H5C4H8OJC+C6H5C4H8OJB 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+C6H5C4H8QJB=C6H5C4H8OJB+C6H5C4H8OJB 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+C6H5C4H8QJB=C6H5C4H8OJA+C6H5C4H8OJB 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. DC6H5C4H8+C6H5C4H8QJA=C6H5C4H8OJD+C6H5C4H8OJA 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. CC6H5C4H8+C6H5C4H8QJA=C6H5C4H8OJC+C6H5C4H8OJA 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BC6H5C4H8+C6H5C4H8QJA=C6H5C4H8OJB+C6H5C4H8OJA 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. AC6H5C4H8+C6H5C4H8QJA=C6H5C4H8OJA+C6H5C4H8OJA 5.000E+12 0.00 0.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !------------------ !------------------ ! C6H5C4H8O REACTIONS !------------------ !------------------ !************************** ! DECOMPOSITION ! C6H5C4H8O=ALDEHYDE+ALKYLE !************************** C6H5C4H8OJD=C6H5CHO+NC3H7 1e13 0.0 25000 ! 7.940E+14 0.00 15300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8OJC=C6H5CH2+C2H5CHO 1e13 0.0 25000 ! 7.940E+14 0.00 15300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8OJC=C6H5CH2HCO+C2H5 3e13 0.0 30000 ! 7.940E+14 0.00 15300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8OJB=CH3+C6H5C2H4HCO 3e13 0.0 30000 ! 7.940E+14 0.00 15300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8OJB=CH3CHO+C6H5CH2CH2 3e13 0.0 30000 ! 7.940E+14 0.00 15300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8OJA=CH2O+PBZJA 3e13 0.0 30000 ! 1.000E+15 0.00 21600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !------------------- !------------------- ! C6H5C4H8O2 REACTIONS !------------------- !------------------- !************************** ! 1) ISOMERISATIONTO QOOH ! 2) HYDROPEROXYALKYLS ROOH FORMATION ! 3) ALKOXY RO FORMATION ! 4) REACTION WITH RO2 !************************** !!!!!!!!!!!!!!!!!!!!!!!!! ! 1) ISOMERISATION TO QOOH ! C6H5C4H8O2X=YC6H5C4H8O2HX !!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H8QJD=BBZQDRC 2.000E+11 0.000 2.645E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJD=BBZQDRB 2.500E+10 0.000 2.045E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJD=BBZQDRA 9.376E+09 0.000 2.195E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJC=BBZQCRD 2.000E+11 0.000 2.445E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJC=BBZQCRB 2.000E+11 0.000 2.645E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJC=BBZQCRA 3.750E+10 0.000 2.400E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJB=BBZQBRD 2.500E+10 0.000 1.845E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJB=BBZQBRC 2.000E+11 0.000 2.645E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJB=BBZQBRA 3.000E+11 0.000 2.900E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJA=BBZQARD 3.125E+09 0.000 1.665E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJA=BBZQARC 2.500E+10 0.000 2.045E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H8QJA=BBZQARB 2.000E+11 0.000 2.645E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 2) HYDROPEROXYALKYLS ROOH FORMATION ! C6H5C4H8O2+RH=C6H5C4H8O2H+R ! RH=HO2,H2O2, H2,CH2O,CH3CHO,C2H6,C3H8,C2H4, ! C2H5CHO,C2H3CHO,CH3OH,C3H6,CH4,C6H5CHO,C6H5CH2HCO, ! C6H5C2H4HCO,CYC9H18 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H8QJD+HO2=BBZQD+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+HO2=BBZQC+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+HO2=BBZQB+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+HO2=BBZQA+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+H2=BBZQD+H 3.010E+13 0.00 26030.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+H2=BBZQC+H 3.010E+13 0.00 26030.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+H2=BBZQB+H 3.010E+13 0.00 26030.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+H2=BBZQA+H 3.010E+13 0.00 26030.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+CH2O=BBZQD+HCO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH2O=BBZQC+HCO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH2O=BBZQB+HCO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH2O=BBZQA+HCO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+CH3CHO=BBZQD+CH3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH3CHO=BBZQC+CH3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH3CHO=BBZQB+CH3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH3CHO=BBZQA+CH3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H6=BBZQD+C2H5 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H6=BBZQC+C2H5 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H6=BBZQB+C2H5 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H6=BBZQA+C2H5 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C3H8=BBZQD+IC3H7 2.000E+12 0.00 17000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C3H8=BBZQC+IC3H7 2.000E+12 0.00 17000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C3H8=BBZQB+IC3H7 2.000E+12 0.00 17000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C3H8=BBZQA+IC3H7 2.000E+12 0.00 17000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C3H8=BBZQD+NC3H7 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C3H8=BBZQC+NC3H7 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C3H8=BBZQB+NC3H7 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C3H8=BBZQA+NC3H7 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H4=BBZQD+C2H3 1.130E+13 0.00 30430.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H4=BBZQC+C2H3 1.130E+13 0.00 30430.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H4=BBZQB+C2H3 1.130E+13 0.00 30430.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H4=BBZQA+C2H3 1.130E+13 0.00 30430.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H5CHO=BBZQD+C2H5CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H5CHO=BBZQC+C2H5CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H5CHO=BBZQB+C2H5CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H5CHO=BBZQA+C2H5CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H3CHO=BBZQD+C2H3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H3CHO=BBZQC+C2H3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H3CHO=BBZQB+C2H3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H3CHO=BBZQA+C2H3CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+CH3OH=BBZQD+CH3O 6.300E+12 0.00 19360.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH3OH=BBZQC+CH3O 6.300E+12 0.00 19360.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH3OH=BBZQB+CH3O 6.300E+12 0.00 19360.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH3OH=BBZQA+CH3O 6.300E+12 0.00 19360.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C3H6=BBZQD+C3H5-A 3.240E+11 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C3H6=BBZQC+C3H5-A 3.240E+11 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C3H6=BBZQB+C3H5-A 3.240E+11 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C3H6=BBZQA+C3H5-A 3.240E+11 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+CH4=BBZQD+CH3 1.120E+13 0.00 24640.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH4=BBZQC+CH3 1.120E+13 0.00 24640.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH4=BBZQB+CH3 1.120E+13 0.00 24640.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH4=BBZQA+CH3 1.120E+13 0.00 24640.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C6H5CHO=BBZQD+C6H5CO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C6H5CHO=BBZQC+C6H5CO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C6H5CHO=BBZQB+C6H5CO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C6H5CHO=BBZQA+C6H5CO 5.600E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C6H5CH2HCO=BBZQD+C6H5CH2CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C6H5CH2HCO=BBZQC+C6H5CH2CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C6H5CH2HCO=BBZQB+C6H5CH2CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C6H5CH2HCO=BBZQA+C6H5CH2CO 2.800E+12 0.00 13600.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C6H5C2H4HCO=BBZQD+C6H5C2H4CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C6H5C2H4HCO=BBZQC+C6H5C2H4CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C6H5C2H4HCO=BBZQB+C6H5C2H4CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C6H5C2H4HCO=BBZQA+C6H5C2H4CO 2.000E+11 0.00 9500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJD=DC6H5C4H8+BBZQC 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJD=CC6H5C4H8+BBZQC 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJD=BC6H5C4H8+BBZQC 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJD=AC6H5C4H8+BBZQC 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJC=DC6H5C4H8+BBZQC 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJC=CC6H5C4H8+BBZQC 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJC=BC6H5C4H8+BBZQC 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJC=AC6H5C4H8+BBZQC 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJB=DC6H5C4H8+BBZQB 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJB=CC6H5C4H8+BBZQB 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJB=BC6H5C4H8+BBZQB 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJB=AC6H5C4H8+BBZQB 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJA=DC6H5C4H8+BBZQA 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJA=CC6H5C4H8+BBZQA 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJA=BC6H5C4H8+BBZQA 1.120E+13 0.00 17700.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H9+C6H5C4H8QJA=AC6H5C4H8+BBZQA 1.700E+13 0.00 20460.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 3) ALKOXY RO FORMATION ! C6H5C4H8O2+R=C6H5C4H8O+RO ! RH=CH3,C2H5,NC3H7,IC3H7,C3H5-A !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H8QJD+CH3=C6H5C4H8OJD+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH3=C6H5C4H8OJC+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH3=C6H5C4H8OJB+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH3=C6H5C4H8OJA+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H5=C6H5C4H8OJD+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H5=C6H5C4H8OJC+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H5=C6H5C4H8OJB+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H5=C6H5C4H8OJA+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+NC3H7=C6H5C4H8OJD+NC3H7O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+NC3H7=C6H5C4H8OJC+NC3H7O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+NC3H7=C6H5C4H8OJB+NC3H7O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+NC3H7=C6H5C4H8OJA+NC3H7O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 4) REACTION WITH RO2 !CYC9H17O2+RO2=>CYC9H17O+RO+O2 ! RH=HO2,CH3O2,C2H5O2,NC3H7O2,IC3H7O2, ! HCO3,CYC9H17O2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H8QJD+HO2=C6H5C4H8OJD+OH+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+HO2=C6H5C4H8OJC+OH+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+HO2=C6H5C4H8OJB+OH+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+HO2=C6H5C4H8OJA+OH+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+CH3O2=C6H5C4H8OJD+CH3O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+CH3O2=C6H5C4H8OJC+CH3O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+CH3O2=C6H5C4H8OJB+CH3O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+CH3O2=C6H5C4H8OJA+CH3O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+C2H5O2=C6H5C4H8OJD+C2H5O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+C2H5O2=C6H5C4H8OJC+C2H5O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+C2H5O2=C6H5C4H8OJB+C2H5O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+C2H5O2=C6H5C4H8OJA+C2H5O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJD+NC3H7O2=C6H5C4H8OJD+NC3H7O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJC+NC3H7O2=C6H5C4H8OJC+NC3H7O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJB+NC3H7O2=C6H5C4H8OJB+NC3H7O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 C6H5C4H8QJA+NC3H7O2=C6H5C4H8OJA+NC3H7O+O2 1.000E+11 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !-------------------- !-------------------- ! C6H5C4H8O2H REACTIONS !-------------------- !-------------------- !************************** ! O-O BOND SCISSION ! ALKOXY RO FORMATION !************************** BBZQD=C6H5C4H8OJD+OH 1.00E+16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQC=C6H5C4H8OJC+OH 1.00E+16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQB=C6H5C4H8OJB+OH 1.00E+16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQA=C6H5C4H8OJA+OH 1.00E+16 0.0 39000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !----------------- !----------------- ! C6H5C4H7 REACTIONS !----------------- !----------------- !************************** ! 1) HO2 ADDITION ! 2) O-HETEROCYCLE FORMATION ! 3) OH ADDITION ! 4) OH DECOMPOSITION ! 5) H ABSTRACTION !************************** !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! BZC4H7-I+HO2=BZC4H7OOHI-(I+1)(I-1) !!MM REVISED ACCORDING C6H10 ! HO2 ADDITION !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H7-3+HO2=BBZQDRC 4.85E+11 0.000 1.00E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H7-3+HO2=BBZQCRD 4.85E+11 0.000 0.90E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H7-2+HO2=BBZQCRB 3.40E+11 0.000 1.18E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H7-2+HO2=BBZQBRC 3.40E+11 0.000 1.18E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H7-1+HO2=BBZQBRA 0.50E+12 0.000 1.37E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. C6H5C4H7-1+HO2=BBZQARB 0.50E+12 0.000 1.37E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! BZC4H7-I+OH=BZC4H7OHI-(I+1)(I-1) ! OHADDITION !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H7-3+OH=BBZOHCRD 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+OH=BBZOHDRC 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+OH=BBZOHBRC 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !MM CHECK REVERSE C6H5C4H7-2+OH=BBZOHCRB 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=BBZOHARB 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=BBZOHBRA 2.760E+12 0.00 -1042.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! BZC4H7-I+OH=ALDEHYDE+ALKYLE ! OHDECOMPOSITION !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H7-3+OH=C6H5CHO+NC3H7 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+OH=C6H5CH2+C2H5CHO 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !C6H5C4H7-2+OH=C6H5CH2HCO+C2H5 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+OH=C6H5CH2CH2+CH3CHO 5.200E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=C6H5C2H4HCO+CH3 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=PBZJA+CH2O 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! BZC4H7-I+A=BZC4H6I-J+AH ! HABSTRACTION !A=OH, HO2C6H5C4H8-I,C6H5C4H8O2-I,C6H5CO,C6H5CH2CO,C6H5C2H4CO, HCO,CH3CO,C2H5CO, !C2H5,C3H7(I ETN),C2H3,C2H5O,C2H5O2,C3H5-A,NC3H7O2,IC3H7O2,CH3, !CH3O, !CH3O2, !H, HCO3, O,C2H3CO,C2H5CO !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H5C4H7-1+H=C6H6+C4H71-4 4.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+H=C6H6+C4H71-3 4.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+H=C6H6+C4H71-1 4.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+OH=BC6H5C4H6-3+H2O 3.000E+06 2.00 -1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+OH=BC6H5C4H6-3+H2O 3.000E+06 2.00 -1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+OH=CC6H5C4H6-1+H2O 3.000E+06 2.00 -300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=CC6H5C4H6-1+H2O 3.000E+06 2.00 -1500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+OH=DC6H5C4H6-1+H2O 2.650E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+HO2=BC6H5C4H6-3+H2O2 3.200E+12 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+HO2=BC6H5C4H6-3+H2O2 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+HO2=CC6H5C4H6-1+H2O2 3.200E+12 0.00 14900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+HO2=DC6H5C4H6-1+H2O2 2.660E+11 0.00 11269.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+C2H5=BC6H5C4H6-3+C2H6 1.000E+11 0.00 7300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+C2H5=BC6H5C4H6-3+C2H6 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C2H5=CC6H5C4H6-1+C2H6 1.000E+11 0.00 7300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C2H5=DC6H5C4H6-1+C2H6 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+NC3H7=BC6H5C4H6-3+C3H8 1.000E+11 0.00 8300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+NC3H7=BC6H5C4H6-3+C3H8 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+NC3H7=CC6H5C4H6-1+C3H8 1.000E+11 0.00 7300. ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+NC3H7=DC6H5C4H6-1+C3H8 6.720E+10 0.00 7214.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+C2H3=BC6H5C4H6-3+C2H4 1.000E+11 0.00 8300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+C2H3=BC6H5C4H6-3+C2H4 2.600E+12 0.00 6012.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C2H3=CC6H5C4H6-1+C2H4 1.000E+11 0.00 8300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C2H3=DC6H5C4H6-1+C2H4 2.600E+12 0.00 6012.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+C3H5-A=BC6H5C4H6-3+C3H6 7.900E+10 0.00 12400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+C3H5-A=BC6H5C4H6-3+C3H6 2.800E+12 0.00 11219.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C3H5-A=CC6H5C4H6-1+C3H6 7.900E+10 0.00 12400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+C3H5-A=DC6H5C4H6-1+C3H6 2.800E+12 0.00 11219.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+CH3=BC6H5C4H6-3+CH4 1.000E+11 0.00 7300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+CH3=BC6H5C4H6-3+CH4 1.900E+12 0.00 9010.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+CH3=CC6H5C4H6-1+CH4 1.000E+11 0.00 7300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+CH3=DC6H5C4H6-1+CH4 1.900E+12 0.00 9010.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+H=BC6H5C4H6-3+H2 5.000E+13 0.00 3900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+H=BC6H5C4H6-3+H2 2.630E+14 0.00 8820.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+H=CC6H5C4H6-1+H2 5.000E+13 0.00 3900.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+H=DC6H5C4H6-1+H2 2.630E+14 0.00 8820.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-3+O=BC6H5C4H6-3+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-2+O=BC6H5C4H6-3+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+O=CC6H5C4H6-1+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7-1+O=DC6H5C4H6-1+OH 4.000E+11 0.00 -2100.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !******************************************* !C6H5C4H7O-IJ REACTIONS : QOINNC4 ! 1)+CH3=> HCO+C6H5C3H5-1+CH4 ! 2)+CH3O2=> HCO+C6H5C3H5-1+CH3O2H ! 3)+H=> HCO+C6H5C3H5-1+H2 ! 4)+HO2=> HCO+C6H5C3H5-1+H2O2 ! 5)+O=HCO+C6H5C3H5-1+OH ! 6)+OH=> HCO+C6H5C3H5-1+H2O !******************************************* C6H5C4H7O-AB+OH=>H2O+C6H5CH2+C2H3CHO 2.400E+06 2.00 -1192.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AB+H=>H2+C6H5CH2+C2H3CHO 4.800E+08 1.50 2785.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AB+HO2=>H2O2+C6H5CH2+C2H3CHO 4.000E+12 0.00 14400.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AB+OH=>CH2CO+C6H5CH2CH2+H2O 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AB+H=>CH2CO+C6H5CH2CH2+H2 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AB+HO2=>CH2CO+C6H5CH2CH2+H2O2 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+H=>H2+HCO+C6H5C3H5-1 4.800E+08 1.50 2785.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+OH=>H2O+HCO+C6H5C3H5-1 2.400E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+HO2=>H2O2+HCO+C6H5C3H5-1 4.000E+12 0.00 14400.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+OH=>H2O+C2H4+C6H5CH2CO 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+H=>H2+C2H4+C6H5CH2CO 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AC+HO2=>H2O2+C2H4+C6H5CH2CO 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+H=>H2+C6H5C2H3+CH2CHO 4.800E+08 1.50 2785.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+OH=>H2O+C6H5C2H3+CH2CHO 2.400E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+HO2=>H2O2+C6H5C2H3+CH2CHO 4.000E+12 0.00 14400.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+OH=>H2O+C2H4+C6H5COCH2 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+H=>H2+C2H4+C6H5COCH2 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-AD+HO2=>H2O2+C2H4+C6H5COCH2 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+OH=>H2O+C6H5CH2+CH3CHCO 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+H=>H2+C6H5CH2+CH3CHCO 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+HO2=>H2O2+C6H5CH2+CH3CHCO 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+OH=>H2O+C6H5CH2CHCO+CH3 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+H=>H2+C6H5CH2CHCO+CH3 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BC+HO2=>H2O2+C6H5CH2CHCO+CH3 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+OH=>H2O+C6H5CO+C3H6 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+H=>H2+C6H5CO+C3H6 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+HO2=>H2O2+C6H5CO+C3H6 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+OH=>H2O+C6H5C2H3+CH3CO 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+H=>H2+C6H5C2H3+CH3CO 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-BD+HO2=>H2O2+C6H5C2H3+CH3CO 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+OH=>H2O+C6H5COC2H3+CH3 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+H=>H2+C6H5COC2H3+CH3 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+HO2=>H2O2+C6H5COC2H3+CH3 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+OH=>H2O+C6H5CHCO+C2H5 1.200E+06 2.00 -1192.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+H=>H2+C6H5CHCO+C2H5 2.400E+08 1.50 2005.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H7O-CD+HO2=>H2O2+C6H5CHCO+C2H5 2.000E+12 0.00 13260.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF BZC4H7OHI-(I+1)(I-1) !C6H5C4H7OHI-(I+1)(I-1)+O2=C6H5C4H7OHI-(I+1)(I-1)O2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZOHCRD+O2=BBZOHCQJD 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHDRC+O2=BBZOHDQJC 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHCRB+O2=BBZOHCQJB 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHBRC+O2=BBZOHBQJC 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHBRA+O2=BBZOHBQJA 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHARB+O2=BBZOHAQJB 1.000E+12 0.00 -1100.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF BZC4H7OHI-(I+1)(I-1)O2 !C6H5C4H7OHI-(I+1)(I-1)O2=ALDEHYDES+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZOHCQJD=>C6H5CHO+C2H5CHO+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHDQJC=>C6H5CHO+C2H5CHO+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHCQJB=>C6H5CH2HCO+CH3CHO+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHBQJC=>C6H5CH2HCO+CH3CHO+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHBQJA=>C6H5C2H4HCO+CH2O+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZOHAQJB=>C6H5C2H4HCO+CH2O+OH 1.000E+12 0.00 28680.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF BZC4H7OOHI-J !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! O-HETEROCYCLE FORMATION(O-O BREAKING) !C6H5C4H7OOHI-J=C6H5C4H7O-IJ+OH(I,JDIFFERENT) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZQDRC=>C6H5C4H7O-CD+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDRB=>C6H5C4H7O-BD+OH 7.500E+10 0.000 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDRA=>C6H5C4H7O-AD+OH 9.375E+09 0.000 07000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRD=>C6H5C4H7O-CD+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRB=>C6H5C4H7O-BC+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRA=>C6H5C4H7O-AC+OH 7.500E+10 0.000 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRD=>C6H5C4H7O-BD+OH 7.500E+10 0.000 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRC=>C6H5C4H7O-BC+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRA=>C6H5C4H7O-AB+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARD=>C6H5C4H7O-AD+OH 9.375E+09 0.000 07000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARC=>C6H5C4H7O-AC+OH 7.500E+10 0.000 15250.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARB=>C6H5C4H7O-AB+OH 6.000E+11 0.000 22000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !ALDEHYDE FORMATION(O-O BREAKING) !C6H5C4H7OOHII=ALDEHYDE+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !BBZQDRD=>BBZOD+OH 3.000E+11 0.00 22000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !BBZQCRC=>BBZOC+OH 3.000E+11 0.00 22000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !BBZQBRB=>BBZOB+OH 3.000E+11 0.00 22000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !BBZQARA=>BBZOA+OH 3.000E+11 0.00 22000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. ET AL. 2000 PROC. COMB. INST. VOL. 28 PP. 1701-1707 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !C-C BREAKING !C6H5C4H7OOHI-(I+2)(I-2)=ALKENE+ALDEHYDE+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZQDRB=C6H5CHO+C3H6+OH 3e13 0.0 25000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRA=C6H5CH2HCO+C2H4+OH 3e13 0.0 30000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRD=C6H5C2H3+CH3CHO+OH 1e13 0.0 35000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARC=C6H5C3H5-1+CH2O+OH 3e13 0.0 30000 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! O2 ADDITION !C6H5C4H7OOHI-J+O2=C6H5C4H7OOHI-JO2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZQDRC+O2=BBZQDQJC .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDRB+O2=BBZQDQJB .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDRA+O2=BBZQDQJA .4520E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRD+O2=BBZQCQJD 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. BBZQCRB+O2=BBZQCQJB .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCRA+O2=BBZQCQJA .4520E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRD+O2=BBZQBQJD 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. BBZQBRC+O2=BBZQBQJC .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBRA+O2=BBZQBQJA .4520E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARD+O2=BBZQAQJD 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. BBZQARC+O2=BBZQAQJC .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQARB+O2=BBZQAQJB .7540E+13 .000 .0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! KETOHYDROPEROXIDE FORMATION !C6H5C4H7OOHI-JO2=C6H5C4H6OI-JOOH+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZQDQJC=BBZODQC+OH 1.000E+11 0.000 2.245E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDQJB=BBZODQB+OH 1.250E+10 0.000 1.745E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQDQJA=BBZODQA+OH 1.563E+09 0.000 1.465E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCQJD=BBZOCQD+OH 1.00E+11 0.000 2.345E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCQJB=BBZOCQB+OH 1.00E+11 0.000 2.345E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQCQJA=BBZOCQA+OH 1.25E+10 0.000 1.745E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBQJD=BBZOBQD+OH 1.25E+10 0.000 1.745E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBQJC=BBZOBQC+OH 1.00E+11 0.000 2.345E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQBQJA=BBZOBQA+OH 1.00E+11 0.000 2.345E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQAQJD=BBZOAQD+OH 3.12E+09 0.000 2.215E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQAQJC=BBZOAQC+OH 2.50E+10 0.000 2.100E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZQAQJB=BBZOAQB+OH 2.00E+11 0.000 2.615E+04 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF BZC4H6I-J !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !C6H5C4H6I-J+R'O2=C6H5C4H6I-JO+R'O !R'O2=C2H5O2,NC3H7O2,IC3H7O2,CH3O2, HO2,C6H5C4H8O2-I !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BC6H5C4H6-3+HO2=BBZE3OJB+OH 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1+HO2=BBZE1OJC+OH 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1+HO2=BBZE1OJD+OH 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BC6H5C4H6-3+C2H5O2=BBZE3OJB+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1+C2H5O2=BBZE1OJC+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1+C2H5O2=BBZE1OJD+C2H5O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BC6H5C4H6-3+CH3O2=BBZE3OJB+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1+CH3O2=BBZE1OJC+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1+CH3O2=BBZE1OJD+CH3O 1.900E+12 0.00 -1200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !C6H5C4H6I-J+A=C6H5C4H5+AH !A=O2, OH, HO2,C6H5C4H8-I,C6H5C4H8O2-I,C6H5CO,C6H5CH2CO,C6H5C2H4CO, HCO,CH3CO, !C2H5CO, !C2H5,C3H7(I ETN),C2H3,C2H5O,C2H5O2,C3H5-A,NC3H7O2,IC3H7O2,CH3, !CH3O, !CH3O2, !H, HCO3, O,C2H3CO,C2H5CO !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BC6H5C4H6-3+O2=C6H5C4H5+HO2 6.900E+11 0.00 15200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1+O2=C6H5C4H5+HO2 7.900E+11 0.00 15200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1+O2=C6H5C4H5+HO2 7.900E+11 0.00 15200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1=C6H5C2H3+C2H3 2.000E+13 0.0 44200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BC6H5C4H6-3=C6H5C4H5+H 3.000E+13 0.0 51500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1=C6H5+C4H6 2.000E+13 0.0 44200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. DC6H5C4H6-1=C6H5C4H5+H 3.000E+13 0.0 43300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CC6H5C4H6-1=C6H5C4H5+H 3.000E+13 0.0 43300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H5+H=C6H6+ C4H5-N 4.800E+13 0.00 5123.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H5+OH=C6H5CHO+C3H5-A 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H5+OH=C6H5CH2+C2H3CHO 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H5C4H5+OH=CH2O+C6H5C3H4 2.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF XOC6H5C4H6-Y !XOC6H5C4H6-Y=ALDEHYDE+ALKENYL ORALKENAL+ALKYL !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZE3OJB=C6H5CHCH+CH3CHO 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZE3OJB=C6H5C2H2HCO+CH3 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZE1OJC=C6H5CH2HCO+C2H3 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZE1OJC=C6H5CH2+C2H3CHO 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. BBZE1OJD=C6H5CHO+C3H5-A 7.940E+14 0.00 19000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! REACTIONS OF BZC4H6OOHI-JO ! KETOHYDROPEROXIDEDECOMPOSITION !C6H5C4H6OI-JOOH=>PRODUCTS+OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BBZODQC=>C6H5CO+C2H5CHO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZODQB=>C6H5COCH2+CH3CHO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZODQA=>C6H5COC2H4+CH2O+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOCQD=>C6H5CHO+C2H5CO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOCQB=>C6H5CH2CO+CH3CHO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOCQA=>C6H5CH2COCH2+CH2O+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOBQD=>C6H5CHO+CH3COCH2+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOBQC=>C6H5CH2HCO+CH3CO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOBQA=>C6H5C2H4CO+CH2O+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOAQD=>C6H5CHO+CH2CH2CHO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOAQC=>C6H5CH2HCO+CH2CHO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. BBZOAQB=>C6H5C2H4HCO+HCO+OH 1.000E+16 0.00 39000.0 !M. Mehl, W. J. Pitz, C. K. Westbrook, K. Yasunaga, C. Conroy, H. J. Curran, Proc. Comb. Inst. 33 (2011) 201--208. !********************************************************************************************* !********************************************************************************************* !*************************** DIAROMATICS AND DISUBSTUTED AROMATICS *************************** !********************************************************************************************* !********************************************************************************************* !MM NUMERICAL ISSUES IF THE TWO FOLLOWIN REACTIONS ARE INTRODUCED !C6H4C2H3+C2H2=A1C2H3AC 3E+11 0.00 4000! !FIT NIST C2H3+C2H2 !A1C2H3AC=C10H9 5E+12 0.00 0000! C6H4C2H3+O2=C6H5CH2+CO+O 2.6E+13 0.0 6120.0 !MM SAME AS C6H5+O2=C6H5O+O !************************ ! C9H8 C9H8 FORMATION !************************ C6H5C3H4=C9H8+H 1.00E13 0.0 3.27E04 !MM FROM 2001LIN/MAU409-432 C6H5CH2+C2H2=C9H8+H 3.200E+11 0.00 7000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. C6H4C2H3+CH3=C9H8+H+H 5.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. CH3C6H4C2H3+OH=C9H8+H+H2O 1.260E+13 0.00 2583.0 ! MARINOV 1996 CH3C6H4C2H3+H=C9H8+H+H2 3.980E+02 3.44 3120.0 ! MARINOV 1996 !************************ ! C9H8 C9H8 REACTIONS !************************ C9H7+C5H5=PHNTHRN+H+H 1.000E+13 0.00 4000.0 ! MARINOV 1996 C9H7+O=C9H7O 1.000E+13 0.00 0.0 C9H7+HO2=C9H7O+OH 1.0E+13 0.0 0.0 ! 6.3E+29 -4.69 11650.0! 18/10/04 !MM23 !************************************ ! C9H7O RADICAL C9H7O REACTIONS !************************************ !ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C9H7O=C6H5CHCH+CO 1.1E+79 -19.62 66250.0 !MM 23 !SEQUENE OF MORE THAN 1 STEP, REDUCED ! C4H5-I+C2H2=C6H6+H 8.250E+24 -3.76 26565.0 ! 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 C4H5-I+C2H2=FULVENE+H 9.738E+26 -3.76 21329.0 ! 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 !////////////////////////////////////////////////////////////////////////////////////////////////////// !//////////////////////MN CHEMISTRY//////////////////////////////////////////////////////////////////// !////////////////////////////////////////////////////////////////////////////////////////////////////// !METHYLNAPHTHALENE OXIDATION !INITIATION A2CH3 = A2CH2+H 6.60E16 -0.51 8.84E04 ! 2007CAV/MAN3959-3969 ! 1.090E+15 0.00 87463.4 MM23 !PITSCH. To be used with Pitsch thermo for A2CH2 and A2CH3. ! A2CH3 = A2CH2+H 1.250e+18 -0.600 94787.28 !END A2CH3 = NAPH-+CH3 3.40E24 -2.46 9.87E04 ! 2007CAV/MAN3959-3969 ! 2.660E+16 0.00 97830.4 MM23 !STYRENE REACTIONS !C6H4C2H3 = C-C6H4+C2H3 3.0e+13 0.0 35000.0 !MM 3.1 C6H5CHCH = C6H4C2H3 2.042e+10 0.70 27500.0 !TOK03 MM 3.1 C6H5CHCH = C6H5CCH2 4.898E+12 0.45 45740.0 !TOK03 !MM 3.1 !!!!!!!!!!!!!!!!!!!!!!!C6H5CHCH = C6H5C2H+H 3.80E+11 0.82 38910.0 !TOK03!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!C6H5CCH2 = C6H5C2H+H 1.23E+13 0.55 42580.0 !TOK03!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H3 = C6H4C2H3+H 4.30e+60 -12.48 148085.56 !PITSCH !!!!!!!!!!!!!!!!!!!!!!!C6H5C2H3+H = C6H4C2H3+H2 1.899E+07 2.00 9696.0!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H3+O = C6H4C2H3+OH 2.000E+13 0.00 14700.0 !!!!!!!!!!!!!!!!!!!!!!!C6H5C2H3+OH = C6H4C2H3+H2O 23.37E+03 2.68 730.0!!!!!!!!!!!!!!!!!!!!!!! C6H5C2H3+CH3 = C6H4C2H3+CH4 1.700E+00 3.70 9500.0 !TOKMAKOV ET AL. - NECESSARY for C2H2 formation in PFR. Rev rate parameters would be too high with thermo from THERM (CH3C6H4CHCH) and LLNL (C6H4CH3) C6H4CH3+C2H2 => CH3C6H4CHCH 2.70E+06 2.05 3720.0 CH3C6H4CHCH => C6H4CH3+C2H2 1.35E+14 0.34 45710.0 !end CH3C6H4CHCH = CH3C6H4C2H+H 1.90E+11 0.82 38910.0 !TOK03 !MM22 REDUCED FACTOR 2 (FASTER THAN THE CC SCISSION!) CH3C6H4CHCH+O2 => C6H4CH3+CO+CH2O 4.50e+16 -1.39 1000.0 !GLOBAL !METHYLPHENYLACETYLENE REACTIONS !parameters similar to A2CH3 CH3C6H4C2H = CH2C6H4C2H+H 1.090E+15 0.00 87463.4 CH3C6H4C2H = C6H4C2H+CH3 2.660E+16 0.00 97830.4 CH3C6H4C2H+O2 = CH2C6H4C2H+HO2 2.180E+07 2.50 46045.0 CH3C6H4C2H+HO2 = CH2C6H4C2H+H2O2 7.00E+02 3.00 12000.0 CH3C6H4C2H+H = CH2C6H4C2H+H2 6.470E+00 3.98 3384.0 CH3C6H4C2H+OH = CH2C6H4C2H+H2O 1.770E+05 2.394 -601.8 CH3C6H4C2H+O = CH2C6H4C2H+OH 6.00E+10 0.7 7632.0 CH3C6H4C2H+CH3 = CH2C6H4C2H+CH4 2.210E+00 3.50 5675.0 CH3C6H4C2H+CH3O2 = CH2C6H4C2H+CH3O2H 1.020e+04 2.50 12339.3 CH3C6H4C2H+CH3O = CH2C6H4C2H+CH3OH 2.120e+10 0.00 4680.0 CH3C6H4C2H+HCO = CH2C6H4C2H+CH2O 3.77E+13 0.00 23787.4 CH3C6H4C2H+C2H3 = CH2C6H4C2H+C2H4 2.21E+00 3.50 4680.0 CH3C6H4C2H+C6H5O=CH2C6H4C2H+C6H5OH 1.60E+12 0.00 15100.0 CH3C6H4C2H+OH = C6H5CH3+HCCO 1.00e+13 0.00 0.00 !additional reactions, Metcalfe toluene model !CH3C6H4C2H+C3H5-A = CH2C6H4C2H+C3H6 1.60e+12 0.00 15100.0 !CH3C6H4C2H+C3H3 = CH2C6H4C2H+C3H4-P 1.60e+12 0.00 15100.0 !!CH3C6H4C2H+C4H5-i = CH2C6H4C2H+C4H6 1.60e+12 0.00 15100.0 !CH3C6H4C2H+ C4H5-N = CH2C6H4C2H+C4H6 1.60e+12 0.00 15100.0 !CH3C6H4C2H+C5H5 = CH2C6H4C2H+C5H6 1.60e+12 0.00 11100.0 !CH3C6H4C2H+HOC6H4CH2 = CH2C6H4C2H+HOC6H4CH3 1.60e+11 0.00 15100.0 !end CH3C6H4C2H+C6H5 = CH2C6H4C2H+C6H6 7.94E+12 0.00 11949.0 CH3C6H4C2H+C6H4CH3 = CH2C6H4C2H+C6H5CH3 7.94E+12 0.00 11949.0 CH3C6H4C2H+OC6H4CH3 = CH2C6H4C2H+HOC6H4CH3 1.60e+11 0.00 15100.0 CH3C6H4C2H+C6H5CH2OO = CH2C6H4C2H+C6H5CH2OOH 1.02E+03 2.50 12339.3 CH3C6H4C2H+C6H5CH2O = CH2C6H4C2H+C6H5CH2OH 1.60E+11 0.00 11100.0 !additional !CH3C6H4C2H+C6H5CH2 = CH2C6H4C2H+C6H5CH3 1.60e+11 0.00 15100.0 !CH3C6H4C2H+C9H7 = CH2C6H4C2H+C9H8 0.64e+12 0.00 11100.0 !2/5 for C5H5, CHECK REV CH3C6H4C2H+NAPH- = CH2C6H4C2H+NAPH 7.94E+12 0.00 11949.0 CH3C6H4C2H+NAPH* = CH2C6H4C2H+NAPH 7.94E+12 0.00 11949.0 CH3C6H4C2H+NAPHO = CH2C6H4C2H+NAPHOH 1.60E+12 0.00 15100.0 CH3C6H4C2H+C6H4A1CH3 = CH2C6H4C2H+A2CH3 7.94E+12 0.00 11949.0 CH3C6H4C2H+C6H3A1CH3 = CH2C6H4C2H+A2CH3 7.94E+12 0.00 11949.0 CH3C6H4C2H+OA2CH3 = CH2C6H4C2H+HOA2CH3 1.60E+11 0.00 15100.0 CH3C6H4C2H+A2OCH3 = CH2C6H4C2H+A2OHCH3 1.60E+11 0.00 15100.0 CH3C6H4C2H+A2CH2OO = CH2C6H4C2H+A2CH2OOH 1.02E+03 2.50 12339.3 CH3C6H4C2H+A2CH2O = CH2C6H4C2H+A2CH2OH 1.60e+11 0.00 11100.0 !CH3C6H4C2H+HOA2CH2 = CH2C6H4C2H+HOA2CH3 1.60e+11 0.00 15100.0 !CH3C6H4C2H+A2OHCH2 = CH2C6H4C2H+A2OHCH3 1.60e+11 0.00 15100.0 !CH3C6H4C2H+CH3C9H6 = CH2C6H4C2H+CH3C9H7 0.64e+12 0.00 11100.0 !2/5 for C5H5, CHECK REV CH3C6H4C2H+HOA2CH2O = CH2C6H4C2H+HOA2CH2OH 1.60e+11 0.00 11100.0 CH3C6H4C2H+A2OHCH2O = CH2C6H4C2H+A2OHCH2OH 1.60e+11 0.00 11100.0 CH3C6H4C2H+HOA2CH2OO = CH2C6H4C2H+HOA2CH2OOH 1.02E+03 2.50 12339.3 CH3C6H4C2H+A2OHCH2OO = CH2C6H4C2H+A2OHCH2OOH 1.02E+03 2.50 12339.3 CH3C6H4C2H+C6H4A1OH = CH2C6H4C2H+NAPHOH 7.94E+12 0.00 11949.0 CH3C6H4C2H+C6H3A1OH = CH2C6H4C2H+NAPHOH 7.94E+12 0.00 11949.0 !end CH3C6H4C2H+H = C6H5C2H+CH3 5.78E13 0.00 8088.0 !CH2C6H4C2H+O = CHOC6H4C2H+H 1.510E+13 0.00 0.0 !CH2C6H4C2H+O = C6H4C2H+CH2O 2.000E+14 0.00 0.0 !based on Pitsch model. CH2C6H4C2H+O = CH2OC6H4C2H 2.280E+14 0.00 0.0 !end CH2C6H4C2H+OH = CH2OHC6H4C2H 2.00e13 0.00 0.0 CH2C6H4C2H+HO2 = CH2OC6H4C2H+OH 5.00e+12 0.00 0.0 CH2C6H4C2H+CH3O2 = CH2OC6H4C2H+CH3O 5.00e+12 0.00 0.0 !based on Pitsch model. CH2C6H4C2H+O2 = CHOC6H4C2H+OH 3.76e+15 -1.550 11321.70 CH2C6H4C2H+O2 = OC6H4C2H+CH2O 3.08e+09 0.370 16909.66 !end CH2C6H4C2H+O2 = CH2OOC6H4C2H 1.382E+41 -9.44 9020.0 CH2OOC6H4C2H = CHOC6H4C2H+OH 4.000E+76 -19.96 64725.0 CH2OOC6H4C2H = OC6H4C2H+CH2O 1.700E+76 -19.96 64725.0 CH2OOC6H4C2H+H = CH2OOHC6H4C2H 1.00e+14 0.00 0.0 CH2OOC6H4C2H+HO2 = CH2OOHC6H4C2H+O2 2.00e+11 0.00 0.0 CH2OOC6H4C2H+HO2 => CH2OC6H4C2H+OH+O2 6.30E+10 0.00 -720.0 CH2OOC6H4C2H+CH3O2 => CH2OC6H4C2H+CH3O+O2 6.30E+10 0.00 -720.0 2CH2OOC6H4C2H => 2CH2OC6H4C2H+O2 6.30E+10 0.00 -720.0 2CH2OOC6H4C2H => CH2OHC6H4C2H+CHOC6H4C2H+O2 6.30E+10 0.00 -720.0 CH2OOHC6H4C2H = CH2OC6H4C2H+OH 1.00e+16 0.00 39000.0 CH2OC6H4C2H+O2 = HO2+CHOC6H4C2H 6.60E+10 0.00 2.200E+03 CH2OC6H4C2H = CHOC6H4C2H+H 1.000E+14 0.00 2.910E+04 CH2OC6H4C2H = C6H4C2H+CH2O 1.464E+20 -1.97 3.509E+04 CH2OC6H4C2H+H = CHOC6H4C2H+H2 4.00E+13 0.00 0.00 CH2OC6H4C2H+OH = CHOC6H4C2H+H2O 2.00E+13 0.00 0.00 CH2OC6H4C2H+HO2 = CHOC6H4C2H+H2O2 2.00E+13 0.00 0.00 CH2OC6H4C2H+CH3 = CHOC6H4C2H+CH4 2.00E+13 0.00 0.00 CH2OC6H4C2H+A2CH2 = CHOC6H4C2H+A2CH3 1.00E+13 0.00 0.00 CHOC6H4C2H = COC6H4C2H+H 4.00e+15 0.00 83700.0 C6H4C2H+HCO = CHOC6H4C2H 5.00e+12 0.00 0.0 CHOC6H4C2H+OH = H2O+COC6H4C2H 3.44E+09 1.18 -447.0 CHOC6H4C2H+H = H2+COC6H4C2H 7.47E+00 3.98 1384.0 CHOC6H4C2H+O = COC6H4C2H+OH 6.00E+12 0.00 1800.0 CHOC6H4C2H+O2 = COC6H4C2H+HO2 7.00E+11 0.00 39500.0 CHOC6H4C2H+HO2 = COC6H4C2H+H2O2 7.00E+02 3.00 10000.0 CHOC6H4C2H+CH3 = COC6H4C2H+CH4 2.00E-06 5.60 1500.0 CHOC6H4C2H+C6H5 = COC6H4C2H+C6H6 2.00E+01 3.51 3743.0 CHOC6H4C2H+C6H5CH2 = COC6H4C2H+C6H5CH3 1.60E+12 0.00 13100.0 COC6H4C2H = C6H4C2H+CO 1.37E+21 -2.179 3.941E+04 COC6H4C2H+HO2 = C6H4C2H+CO2+OH 10.0E+12 0.00 0.0 CHOC6H4C2H+H = C6H5C2H+HCO 5.80e+13 0.00 8100.0 CHOC6H4C2H+NAPH- = COC6H4C2H+NAPH 2.00E+01 3.51 3743.0 CHOC6H4C2H+NAPH* = COC6H4C2H+NAPH 2.00E+01 3.51 3743.0 CHOC6H4C2H+A2CH2 = COC6H4C2H+A2CH3 1.60E+12 0.00 13100.0 !HOC9H6-HOC9H7 REACTIONS, as reactions of C9H8-C9H7. !ASSUMPTION to simplify the model: the HOC9H7 is only attacked at the C5 ring from the radicals, not at the CH3 mojety. C9H8+OH = HOC9H7+H 53.33 3.25 5590 !4/6 of C6H6+OH !HOC9H7 = HOC9H6+H 1.00e+15 0.00 78000.0 !TOKMAKOV ET AL. - NECESSARY for C2H2 formation in PFR C6H4OH+C2H2 => HOC6H4CHCH 2.70E+06 2.05 3720.0 HOC6H4CHCH => C6H4OH+C2H2 1.35E+14 0.34 45710.0 !end HOC6H4CHCH = HOC6H3C2H3 5.90e+10 0.54 27566.92 HOC6H4CHCH = HOC6H4C2H+H 3.80E+11 0.82 38910.0 !TOK03 HOC6H4CHCH+O2 => C6H4OH+CO+CH2O 4.50e+16 -1.39 1000.0 !GLOBAL HOC6H4C2H+O2 = OC6H4C2H+HO2 1.00E+13 0.00 38900.0 HOC6H4C2H+H = OC6H4C2H+H2 1.20E+14 0.00 12400.0 HOC6H4C2H+O = OC6H4C2H+OH 1.30E+13 0.00 2900.0 HOC6H4C2H+OH = OC6H4C2H+H2O 1.40E+08 1.40 -960.0 HOC6H4C2H+HO2 = OC6H4C2H+H2O2 1.00E+12 0.00 10000.0 HOC6H4C2H+CH3 = OC6H4C2H+CH4 1.80E+11 0.00 7700.0 HOC6H4C2H+C6H5 = OC6H4C2H+C6H6 4.90E+12 0.00 4400.0 HOC6H4C2H+C5H5 = OC6H4C2H+C5H6 4.90E+11 0.00 9400.0 HOC6H4C2H+C6H5O = OC6H4C2H+C6H5OH 4.90E+11 0.00 9400.0 HOC6H4C2H+CH3=CH3C6H4C2H+OH 4.00E+11 0.00 7700.0 HOC6H4C2H+OH = C6H5OH+HCCO 1.00e+13 0.00 0.0 OC6H4C2H+H = HOC6H4C2H 2.50e+14 0.00 0.0 OC6H4C2H = C7H5+CO 4.00e+11 0.00 43900.0 OC6H4C2H+O = C7H5+CO2 1.00e+13 0.00 0.0 !C7H5+O => C4H2+C2H2+HCO 3.20E+13 -0.17 440.0 !GLOBAL ZHONG AND BOZZELLI for cyclopentadiene C7H5+O => C4H2+C2H2+HCO 1.00e+14 0.00 0.0 !GLOBAL, estimated !C7H5+O2 => C4H2+CH2CO+HCO 1.16E+19 -2.48 10970.0 !GLOBAL TO BE EVALUATED ZHONG AND BOZZELLI for cyclopentadiene !C7H5+O2 => C4H2+C2H2+HCO+O 1.740e+07 1.30 17667.3 !GLOBAL TO BE EVALUATED !end !CHEMISTRY OF PHENYLACETYLENE !BASED ON TOLUENE ABSTRACTION FROM THE RING !C6H5C2H+OH = HOC6H4C2H+H 80.00 3.25 5590 !C6H5C2H+O = OC6H4C2H+H 2.48E+14 -0.34 4674.0 !C6H4C2H+H = C6H5C2H 1.0E+14 0.0 0.0 !C6H5C2H+H = C6H4C2H+H2 1.899E+07 2.0 9696.0 !C6H5C2H+O = C6H4C2H+OH 2.000E+13 0.0 14700.0 !C6H5C2H+OH = C6H4C2H+H2O 23.37E+03 2.68 730.0 !C6H5C2H+CH3 = C6H4C2H+CH4 1.700E+00 3.7 9500.0 !C6H5C2H+HO2 = C6H4C2H+H2O2 9.200E+12 0.00 28810.0 C6H4C2H+O2 => O2C6H4C2H 1.00E+13 0.0 0.0 O2C6H4C2H => C6H4C2H+O2 6.36E+19 -1.37 4.87E04 C6H4C2H+O2 = OC6H4C2H+O 7.27E+29 -4.72 15600.0 O2C6H4C2H => OC6H4C2H+O 1.64E+43 -8.82 50880.0 C6H4C2H+O = OC6H4C2H 1.00E+14 0.00 0.0 C6H4C2H+OH = HOC6H4C2H 3.00E+13 0.00 0.0 C6H4C2H+HO2 = OC6H4C2H+OH 5.00E+12 0.00 0.0 C6H4C2H+CH2O = C6H5C2H+HCO 8.55e+4 2.19 38.0 C6H4C2H+CH2O = CHOC6H4C2H+H 2.91e+4 2.09 -411.0 !from Pitsch model !!!!!!!!!!!!!! C6H5C2H = C6H4C2H+H 4.30e+60 -12.48 148085.56!!!!!!!!!!!!!! !!!!!!!!!!!!!! C6H5C2H+H = C6H4C2H+H2 1.29e+08 1.89 17578.87!!!!!!!!!!!!!! !!!!!!!!!!!!!! C6H5C2H+OH = C6H4C2H+H2O 7.80e+03 2.68 733.75!!!!!!!!!!!!!! C6H5CHCH+H = C6H5C2H+H2 1.65e+11 0.49 10630.98 C6H5CHCH+OH = C6H5C2H+H2O 2.50e+12 0.00 0.0 !!!!!!!!!!!!!! C6H5C2H+OH = C6H6+HCCO 1.00e+13 0.00 0.0!!!!!!!!!!!!!! !end !ADDITIONAL C-C6H4 REACTIONS C-C6H4+OH => C5H5+CO 1.00E+13 0.00 0.0 !estimate GLOBAL, 1/3 rate of C6H5+OH=C6H5O+H !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!C-C6H4+HO2 => CYC5H4OH+CO 1.00E+13 0.00 0.0 !estimate GLOBAL MM ! C-C6H4+O2 = OC6H4O 1.50E+12 0.00 0.0 !est. see text C-C6H4+C-C6H4 = C12H8 4.96E+09 0.827 -1370 !10TRA/KLI, high pressure limit C-C6H4+C2H2 = C6H5C2H 2.00E+13 0.00 20000 !00WAN/LAS C-C6H4+C6H5 = C12H9 1.00E+13 0.00 3720 !12COM/BRE C12H9+H2 = C12H10+H 5.707E+04 2.430 6273 !97MEB/LIN as A1-+H2 = A1+H C12H9+H = C12H10 4.27E+13 0.338 -158 !10TRA/KLI, high pressure limit C-C6H4+C6H6 => BICYCLO 1.1618E+04 2.526 5915.9 !12COM/BRE BICYCLO => C-C6H4+C6H6 4.910E+16 0.00 66811 !12COM/BRE BICYCLO = NAPH+C2H2 7.458E+14 0.0956 54780.1 !12COM/BRE C12H9 => BIPHENH 5.00E+12 0.00 31056 !12COM/BRE BIPHENH => C12H9 3.00E+13 0.00 19350 !12COM/BRE BIPHENH => C12H8+H 5.00E+13 0.00 38223 !12COM/BRE C12H8+H => BIPHENH 4.00E+14 0.00 5972 !12COM/BRE !XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX !p-Xylene !INITIATION (OMOLITIC) 2X P-CH3C6H4CH2+P-CH3C6H4CH2=CYC5H8+A2CH3 2.46E+17 -1.26 1560.62 P-CH3C6H4CH2+H=P-XYL 1.0E+14 0.0 0.0 CH3C6H3CH3+H=P-XYL 1.0E+14 0.0 0.0 C6H4CH3+CH3=P-XYL 2e13 0.0 0.0 ! ! !SUBSTITUTIONS !ELLIS, C.; SCOTT, M.S.; WALKER, R.W., P-XYL+H=C6H5CH3+CH3 2.57E+06 2 9.43E+02 ! ! P-XYL + OH = HOC6H4CH3 + CH3 4.67E+03 2.88E+00 3.22E+03 P-XYL+H<=>P-CH3C6H4CH2+H2 12.94 3.98E+00 3.38E+03 P-XYL+O<=>P-CH3C6H4CH2+OH 2.36 4.09E+00 2.55E+03 P-XYL+OH<=>P-CH3C6H4CH2+H2O 570000 2.39E+00 -6.02E+02 P-XYL+O2<=>P-CH3C6H4CH2+HO2 87200000 2.50E+00 4.60E+04 P-XYL+HO2<=>P-CH3C6H4CH2+H2O2 0.292 4.12E+00 1.28E+04 P-XYL+CH3<=>P-CH3C6H4CH2+CH4 8.44E+14 0.00E+00 2.23E+04 P-XYL+CH3O2=P-CH3C6H4CH2+CH3O2H 0.146 4.12E+00 1.28E+04 P-XYL+HCO<=>P-CH3C6H4CH2+CH2O 7.54E+13 0.00E+00 2.38E+04 P-XYL+C2H3<=>P-CH3C6H4CH2+C2H4 8.00E+12 0.00E+00 8.00E+03 P-XYL+C3H5-A<=>P-CH3C6H4CH2+C3H6 7.94E+11 0.00E+00 2.05E+04 P-XYL+C3H3<=>P-CH3C6H4CH2+C3H4-P 7.94E+11 0.00E+00 2.05E+04 P-XYL+C4H5-I<=>P-CH3C6H4CH2+C4H6 7.94E+11 0.00E+00 2.05E+04 P-XYL+C4H5-N<=>P-CH3C6H4CH2+C4H6 7.94E+11 0.00E+00 2.05E+04 P-XYL+C5H5<=>P-CH3C6H4CH2+C5H6 1.09E+13 0.00E+00 2.09E+04 P-XYL+C6H5O<=>P-CH3C6H4CH2+C6H5OH 1.09E+13 0.00E+00 2.09E+04 P-XYL+C6H5OO=P-CH3C6H4CH2+C6H5OOH 20400 2.50E+00 1.23E+04 P-XYL+OC6H4CH3<=>P-CH3C6H4CH2+HOC6H4CH3 1.60E+11 0.00E+00 1.51E+04 ! ! !BENZYL OXYDATION ! ! P-CH3C6H4CH2=C6H6+C2H2+H 6.0E+13 0.0 70000.0 !!!! C*CCJC*C+C3H3=P-CH3C6H4CH2+H 2.0E12 0.0 0.0 ! JAM (MARINOV) ! ! ! ! ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-CH3C6H4CH2OO+H=P-CH3C6H4CH2OOH 1.00E+14 0.00 0.0 !BOUNACEUR2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-CH3C6H4CH2OO+HO2=P-CH3C6H4CH2OOH+O2 2.00E+11 0.00 0.0 !BOUNACEUR2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !P-CH3C6H4CH2OO+HO2=>CH3C6H4CH2O+OH+O2 6.30E+10 0.00 -720.0!!!!!!!MM ADDED !BOUNACEUR2005 CORRECTED ACCORDING TO TC4H9O2+HO2 TO BE !REVISED!!! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-CH3C6H4CH2OO+CH3O2=>CH3C6H4CH2O+CH3O+O2 6.30E+10 0.00 -720.0!!!!!!!MM ADDED !BOUNACEUR2005 TO BE !REVISED!!! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 2P-CH3C6H4CH2OO=>2CH3C6H4CH2O+O2 6.30E+10 0.00 -720.0 !BOUNACEUR2005 P-CH3C6H4CH2+O=CH3C6H4CH2O 2.00E+13 0.00 0.0 !PITZ2001 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 P-CH3C6H4CH2+O=CH3C6H4CHO+H 2.11E+14 0.0 0.0 !SAKAI !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 P-CH3C6H4CH2+O=C6H4CH3+CH2O 1.19E+14 0.0 0.0 !SAKAI P-CH3C6H4CH2OOH<=>CH3C6H4CH2O+OH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 9.39E+69 -1.77E+01 5.80E+04 / PLOG / 1.00E-03 9.93E+35 -8.71E+00 5.69E+04 / PLOG / 1.00E-02 3.42E+67 -1.66E+01 5.92E+04 / PLOG / 1.00E-02 5.84E+40 -9.72E+00 6.07E+04 / PLOG / 1.00E-01 9.00E+60 -1.43E+01 5.84E+04 / PLOG / 1.00E-01 9.54E+41 -9.67E+00 6.35E+04 / PLOG / 1.00E+00 1.48E+50 -1.08E+01 5.53E+04 / PLOG / 1.00E+00 3.94E+36 -7.71E+00 6.33E+04 / PLOG / 1.00E+01 1.20E+38 -6.99E+00 5.10E+04 / PLOG / 1.00E+01 1.04E+26 -4.31E+00 6.01E+04 / PLOG / 1.00E+02 1.88E+29 -4.28E+00 4.75E+04 / PLOG / 1.00E+02 1.80E+16 -1.27E+00 5.66E+04 / P-CH3C6H4CH2OOH<=>CH3C6H4CHO+H2O 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 5.23E+53 -1.36E+01 5.78E+04 / PLOG / 1.00E-02 2.81E+52 -1.28E+01 5.95E+04 / PLOG / 1.00E-01 7.04E+46 -1.08E+01 5.92E+04 / PLOG / 1.00E+00 3.91E+36 -7.41E+00 5.64E+04 / PLOG / 1.00E+01 3.68E+24 -3.64E+00 5.22E+04 / PLOG / 1.00E+02 3.87E+15 -8.70E-01 4.87E+04 / P-CH3C6H4CH2+HO2<=>P-CH3C6H4CH2OOH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 1.30E+27 -5.91E+00 -9.62E+02 / PLOG / 1.00E-02 6.29E+30 -6.66E+00 1.09E+03 / PLOG / 1.00E-01 3.57E+35 -7.68E+00 4.73E+03 / PLOG / 1.00E+00 6.53E+35 -7.36E+00 7.06E+03 / PLOG / 1.00E+01 4.42E+28 -4.91E+00 5.80E+03 / PLOG / 1.00E+02 6.44E+18 -1.80E+00 2.54E+03 / P-CH3C6H4CH2+HO2<=>CH3C6H4CH2O+OH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 3.73E+12 1.50E-01 3.01E+02 / PLOG / 1.00E-03 7.24E-09 5.31E+00 2.15E+03 / PLOG / 1.00E-02 1.84E+14 -3.40E-01 1.41E+03 / PLOG / 1.00E-02 6.31E-08 5.04E+00 2.75E+03 / PLOG / 1.00E-01 8.59E+18 -1.66E+00 4.70E+03 / PLOG / 1.00E-01 2.17E-04 4.04E+00 5.17E+03 / PLOG / 1.00E+00 2.26E+24 -3.15E+00 9.50E+03 / PLOG / 1.00E+00 1.63E+02 2.40E+00 9.84E+03 / PLOG / 1.00E+01 1.12E+24 -2.93E+00 1.23E+04 / PLOG / 1.00E+01 2.51E+04 1.88E+00 1.38E+04 / PLOG / 1.00E+02 2.90E+16 -6.60E-01 1.14E+04 / PLOG / 1.00E+02 1.07E-01 3.53E+00 1.40E+04 / P-CH3C6H4CH2+HO2<=>CH3C6H4CHO+H2O 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 5.06E-03 3.88E+00 4.11E+02 / PLOG / 1.00E-02 2.02E-01 3.43E+00 1.46E+03 / PLOG / 1.00E-01 7.38E+03 2.13E+00 4.66E+03 / PLOG / 1.00E+00 2.51E+09 6.10E-01 9.47E+03 / PLOG / 1.00E+01 2.66E+09 7.30E-01 1.25E+04 / PLOG / 1.00E+02 1.24E+02 2.93E+00 1.17E+04 / !YINGJIA_TEST_09/10/2015 !MM !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 P-CH3C6H4CH2OOH+H=>CH3C6H4CHO+H2+OH +6.4700000E+000 +3.9800000E+000 +3.3840000E+003 !\AUTHOR: !\REF: !\COMMENT: !MM !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 P-CH3C6H4CH2OOH+OH=>CH3C6H4CHO+H2O+OH +3.0000000E+005 +2.3900000E+000 -6.0200000E+002 !\AUTHOR: !\REF: !\COMMENT: !MM !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 P-CH3C6H4CH2OOH+O2=>CH3C6H4CHO+HO2+OH +2.1800000E+007 +2.5000000E+000 +4.6045000E+004 !\AUTHOR: !\REF: !\COMMENT: !MM !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-CH3C6H4CH2OOH+HO2=>CH3C6H4CHO+H2O2+OH +2.4500000E-005 +5.2600000E+000 +7.4751000E+003 !!!!3.97E+11 0.00 14069.38 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-CH3C6H4CH2OOH+CH3=>CH3C6H4CHO+CH4+OH +2.9390000E+011 +0.0000000E+000 +9.2450000E+003 !\AUTHOR: !\REF: !\COMMENT: !MM P-CH3C6H4CH2+CH3O2=CH3C6H4CH2O+CH3O 4.1E4 2.2 -5130 !!!! !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!! !C6H5CH2O = C6H5CHO+H 2.73E+09 0.0 7289.0 !SAKAI,1ATM !C6H5CH2O = C6H5+CH2O 3.29E+08 0.0 10268.0 !SAKAI,1ATM CH3C6H4CH2O=CH3C6H4CHO+H 1.68E+22 -2.901 20760 PLOG / 0.01 3.04E+32 -6.665 21880 / PLOG / 0.1 6.13E+31 -6.261 22360 / PLOG / 1 5.26E+28 -5.081 22250 / PLOG / 10 1.68E+22 -2.901 20760 / PLOG / 100 2.44E+17 -1.307 19540 / CH3C6H4CH2O=C6H4CH3+CH2O 1.32E+27 -4.009 35070 PLOG / 0.01 4.59E+43 -9.513 39050 / PLOG / 0.1 2.88E+38 -7.786 37770 / PLOG / 1 7.21E+33 -6.21 36850 / PLOG / 10 1.32E+27 -4.009 35070 / PLOG / 100 1.08E+21 -2.057 33310 / CH3C6H4CH2O=C6H5CH3+HCO 2.57E+31 -6.215 25760 PLOG / 0.01 2.57E+31 -6.215 25760 / PLOG / 0.1 5.27E+31 -6.153 26880 / PLOG / 1 2.37E+32 -6.095 28810 / PLOG / 10 3.82E+31 -5.663 29840 / PLOG / 100 2.04E+28 -4.576 29200 / !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CH2O+O2 = CH3C6H4CHO+HO2 6.0E+10 0.0 1600.0 ! ! !BENZALDEHYDE ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO = CH3C6H4CO+H 4.0E+15 0.0 83700.0 C6H4CH3+HCO=CH3C6H4CHO 5.00E+12 0.00 0.0 !BOUNACEUR2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+O2=CH3C6H4CO+HO2 7.0E+11 0.0 39500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+H = C6H5CH3+HCO 5.8E+13 0.0 8100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+H=H2+CH3C6H4CO 4.0E+13 0.0 3200.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+O=CH3C6H4CO+OH 6.0E+12 0.0 1800.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+OH=CH3C6H4CO+H2O 7.8E+12 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+HO2=CH3C6H4CO+H2O2 3.0E+12 0.0 11000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+CH3=CH3C6H4CO+CH4 2.0E-6 5.6 1500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+C2H5 = CH3C6H4CO+C2H6 1.3E+12 0.0 7500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+C3H5-A = CH3C6H4CO+C3H6 1.3E+12 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+C4H5-I = CH3C6H4CO+C4H6 1.3E+12 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+ C4H5-N = CH3C6H4CO+C4H6 1.3E+12 0.0 7500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+C5H5 = CH3C6H4CO+C5H6 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+C6H5 = CH3C6H4CO+C6H6 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+C6H5CH2 = CH3C6H4CO+C6H5CH3 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+C6H5O = CH3C6H4CO+C6H5OH 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CHO+P-CH3C6H4CH2 = CH3C6H4CO+P-XYL 1.3E+11 0.0 11500.0 !MEC6H4CJO=C6H4CH3+CO 1.370E+21 -2.179 3.941E+04 !MM like c2h3co=c2h3+co 3.00E+12 0.00 34860.0 !PITZ2001 !MEC6H4CJO+HO2=C6H4CH3+CO2+OH 10.0E+12 0.0 0.0 !!TEST !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H4CO = C6H4CH3+CO 4.0E+14 0.0 29500.0 ! ! ! ! ! !ABSTRACTIONS --> PHENyL ! ! ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *4/6 TO ACCOUNT FOR ONE POSITION MISSING !P-XYL+H = CH3C6H3CH3+H2 4.0E+8 1.0 16800.0 P-XYL+H = CH3C6H3CH3+H2 1.2E13 0.0 16000 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *4/6 TO ACCOUNT FOR ONE POSITION MISSING P-XYL+O = CH3C6H3CH3+OH 1.33E+13 0.0 14700.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *4/6 TO ACCOUNT FOR ONE POSITION MISSING P-XYL+OH = CH3C6H3CH3+H2O 1.06E+8 1.42 1450.0 ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING P-XYL+HO2=CH3C6H3CH3+H2O2 3.33E+11 0.0 28900.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING P-XYL+CH3=CH3C6H3CH3+CH4 1.6E+12 0.0 15000.0 ! ! !PHENYL OXYDATION ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !CH3C6H3CH3+H = P-XYL 1.0E+14 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H3CH3+O2=OCH3C6H3CH3+O 2.6E13 0.0 6100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H3CH3+O = OCH3C6H3CH3 1.0E+14 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H3CH3+OH = HOCH3C6H3CH3 1.0E+13 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H3CH3+HO2 = OCH3C6H3CH3+OH 5.0E+12 0.0 0.0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! TESTBLOCK !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !OCH3C6H3CH3 = H+C6H5CH3+CO 7.6E+11 0.0 43800.0 OCH3C6H3CH3=DMCPDR+CO 7.6E+11 0.0 43800.0 !!CHAOS ET AL. !!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 DMCPDR+H(+M) = DMCPD(+M) 2.600E+14 0.0 0.0 LOW /4.400E+80 -18.28 12994/ TROE /0.0680 400.700 4135.8 5501.9/ CO /1.5/ CO2 /2.0/ H2O /6.0/ H2 /2.0/ CH4 /2.0/ !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DMCPD+O2 = DMCPDR+HO2 4.0E+13 0 37150.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DMCPD+HO2 = DMCPDR+H2O2 1.1E+4 2.6 12900.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DMCPD+OH = DMCPDR+H2O 3.08E+6 2.0 0.0 !1992TSA3-8 (C3H6+H) DMCPD+H = DMCPDR+H2 340E+3 2.50 2484 !MM X2 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DMCPD+H = C4H6-2+C3H5-A 3.87E+36 -6.18 32890.0 !! 7.74E+36 -6.18 32890.0 rate /2 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DMCPD+O = DMCPDR+OH 4.8E+4 2.71 1100.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DMCPD+C2H3 = DMCPDR+C2H4 0.12 4.0 0.0 !EMDEE ET AL. !J. PHYS. CHEM. 1992, 96, 2151-2161 DMCPD+C6H5O = DMCPDR+C6H5OH 3.16E+11 0.0 8000.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DMCPD+CH3 = DMCPDR+CH4 0.18 4.0 0.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DMCPD+C6H5 = DMCPDR+C6H6 0.1 4.0 0.0 !1997BUR/DVI505-514 DMCPD+C3H5-A = DMCPDR+C3H6 5.50E+10 0.00 5505 !!/2 !LIN J COMPUT CHEM 21 415-425 2000 DMCPDR = C4H5-I+C3H4-P 1.98E+68 -15.0 124900.0 !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DMCPDR+O = C3H5-S+C3H4-P+CO 3.2E+13 -0.17 440.0 !!!!COMBUST. SCI. AND TECH. !!!!2001. VOL. 167. PP. 223-256 DMCPDR+OH = C3H6+C3H4-P+CO 4.0E+14 0.0 4500.0 !WKM !REDUCED BY 50% TO PROVIDE !AGREEMENT WITH C5H6 SHOCK TUBE DATA !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DMCPDR+O2 = C2H4+CH2CHCHCO+HCO 0.60E+19 -2.48 10970.0 !NOTE CH2CHCHCO IS VINYLKETENE. !ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DMCPDR+HO2 = 2 C3H4-P+HCO+OH 6.3E+29 -4.69 11650.0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 CH3C6H3CH3+H = P-CH3C6H4CH2+H 1.0E+13 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 OCH3C6H3CH3+H=HOCH3C6H3CH3 1.0E+14 0.0 0.0 ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+O2=OCH3C6H3CH3+HO2 1.0E+13 0.0 38900.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+H=HOC6H4CH3+CH3 5.8E+13 0.0 8100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+H=OCH3C6H3CH3+H2 1.2E+14 0.0 12400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+O=OCH3C6H3CH3+OH 1.3E+13 0.0 2900.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+OH=OCH3C6H3CH3+H2O 1.4E+8 1.4 -960.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+HO2=OCH3C6H3CH3+H2O2 1.0E+12 0.0 10000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+CH3=OCH3C6H3CH3+CH4 1.8E+11 0.0 7700.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+C6H5=OCH3C6H3CH3+C6H6 4.9E+12 0.0 4400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+C5H5 = OCH3C6H3CH3+C5H6 4.9E+11 0.0 9400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+C3H5-A = OCH3C6H3CH3+C3H6 4.9E+11 0.0 9400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+C4H5-I = OCH3C6H3CH3+C4H6 4.9E+11 0.0 9400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+ C4H5-N = OCH3C6H3CH3+C4H6 4.9E+11 0.0 9400.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 HOCH3C6H3CH3+C6H5O = OCH3C6H3CH3+C6H5OH 4.9E+11 0.0 9400.0 ! ! !ADDITIONS ! !P-XYL+O=OCH3C6H3CH3+H 2.48E+14 -0.34 4674.0 !!! LIKE C6H6... 1.70E+13 0.00 4600.0 !BOUNACEUR2005 from TappeV Wagner et. al. 1989 MM +1000 ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYL+O=OCH3C6H3CH3+H 1.7E+13 0.0 3600.0 !MURAKAMI ET AL. !J. PHYS. CHEM. A 2007, 111, 13200-13208 !THE OTHER PATHWAYS WERE NOT INCLUDED AS THE DISSOCIATION IS DOMINANT !THROUGHOUT THE REGIME (~95%) P-CH3C6H4CH2OO(+M) = P-CH3C6H4CH2+O2(+M) 4.17000E+36 -7.06798E+00 3.22350E+04 LOW / 1.79700E-06 5.40000E+00 -7.63000E+03/ TROE /6.114198E-01 9.999806E+09 1.037924E+00 1.786062E+09/ ! ! ! ! ! ! !XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX !o-Xylene !INITIATION (OMOLITIC) 2X O-CH3C6H4CH2+H=O-XYL 1.0E+14 0.0 0.0 CH3C6H3CH3+H=O-XYL 1.0E+14 0.0 0.0 C6H4CH3+CH3=O-XYL 2e13 0.0 0.0 O-CH3C6H4CH2+O-CH3C6H4CH2=CYC5H8+A2CH3 2.46E+17 -1.26 1560.62 P-CH3C6H4CH2+O-CH3C6H4CH2=CYC5H8+A2CH3 2.46E+17 -1.26 1560.62 ! ! !SUBSTITUTIONS ! O-XYL+H=C6H5CH3+CH3 2.57E+06 2.00E+00 9.43E+02 ! ! !ABSTRACTIONS --> BENZYL ! ! O-XYL+H<=>O-CH3C6H4CH2+H2 8.626666667 3.98E+00 3.38E+03 O-XYL+O<=>O-CH3C6H4CH2+OH 1.573333333 4.09E+00 2.55E+03 O-XYL+OH<=>O-CH3C6H4CH2+H2O 380000 2.39E+00 -6.02E+02 O-XYL+O2<=>O-CH3C6H4CH2+HO2 58133333.33 2.50E+00 4.60E+04 O-XYL+HO2<=>O-CH3C6H4CH2+H2O2 0.194666667 4.12E+00 1.28E+04 O-XYL+CH3<=>O-CH3C6H4CH2+CH4 5.63E+14 0.00E+00 2.23E+04 O-XYL+CH3O2=O-CH3C6H4CH2+CH3O2H 0.097333333 4.12E+00 1.28E+04 O-XYL+HCO<=>O-CH3C6H4CH2+CH2O 5.03E+13 0.00E+00 2.38E+04 O-XYL+C2H3<=>O-CH3C6H4CH2+C2H4 5.33E+12 0.00E+00 8.00E+03 O-XYL+C3H5-A<=>O-CH3C6H4CH2+C3H6 5.29E+11 0.00E+00 2.05E+04 O-XYL+C3H3<=>O-CH3C6H4CH2+C3H4-P 5.29E+11 0.00E+00 2.05E+04 O-XYL+C4H5-I<=>O-CH3C6H4CH2+C4H6 5.29E+11 0.00E+00 2.05E+04 O-XYL+C4H5-N<=>O-CH3C6H4CH2+C4H6 5.29E+11 0.00E+00 2.05E+04 O-XYL+C5H5<=>O-CH3C6H4CH2+C5H6 7.24E+12 0.00E+00 2.09E+04 O-XYL+C6H5O<=>O-CH3C6H4CH2+C6H5OH 7.24E+12 0.00E+00 2.09E+04 O-XYL+C6H5OO=O-CH3C6H4CH2+C6H5OOH 13600 2.50E+00 1.23E+04 O-XYL+OC6H4CH3<=>O-CH3C6H4CH2+HOC6H4CH3 1.07E+11 0.00E+00 1.51E+04 ! !BENZYL OXYDATION ! ! O-CH3C6H4CH2=C6H6+C2H2+H 1.000E+13 0.00 70000.0 !!!!!MM AGGIUNTO IL 8 SEP X DATI PYRO 5.000E+12 0.00 70000.0 ! ! ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-CH3C6H4CH2OO+H=O-CH3C6H4CH2OOH 1.00E+14 0.00 0.0 !BOUNACEUR2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-CH3C6H4CH2OO+HO2=O-CH3C6H4CH2OOH+O2 2.00E+11 0.00 0.0 !BOUNACEUR2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !O-CH3C6H4CH2OO+HO2=>CH3C6H4CH2O+OH+O2 6.30E+10 0.00 -720.0!!!!!!!MM ADDED !BOUNACEUR2005 CORRECTED ACCORDING TO TC4H9O2+HO2 TO BE !REVISED!!! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-CH3C6H4CH2OO+CH3O2=>CH3C6H4CH2O+CH3O+O2 6.30E+10 0.00 -720.0!!!!!!!MM ADDED !BOUNACEUR2005 TO BE !REVISED!!! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 2O-CH3C6H4CH2OO=>2CH3C6H4CH2O+O2 6.30E+10 0.00 -720.0 !BOUNACEUR2005 O-CH3C6H4CH2+O=CH3C6H4CH2O 2.00E+13 0.00 0.0 !PITZ2001 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 O-CH3C6H4CH2+O=CH3C6H4CHO+H 2.11E+14 0.0 0.0 !SAKAI !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 O-CH3C6H4CH2+O=C6H4CH3+CH2O 1.19E+14 0.0 0.0 !SAKAI O-CH3C6H4CH2OOH<=>CH3C6H4CH2O+OH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 9.39E+69 -1.77E+01 5.80E+04 / PLOG / 1.00E-03 9.93E+35 -8.71E+00 5.69E+04 / PLOG / 1.00E-02 3.42E+67 -1.66E+01 5.92E+04 / PLOG / 1.00E-02 5.84E+40 -9.72E+00 6.07E+04 / PLOG / 1.00E-01 9.00E+60 -1.43E+01 5.84E+04 / PLOG / 1.00E-01 9.54E+41 -9.67E+00 6.35E+04 / PLOG / 1.00E+00 1.48E+50 -1.08E+01 5.53E+04 / PLOG / 1.00E+00 3.94E+36 -7.71E+00 6.33E+04 / PLOG / 1.00E+01 1.20E+38 -6.99E+00 5.10E+04 / PLOG / 1.00E+01 1.04E+26 -4.31E+00 6.01E+04 / PLOG / 1.00E+02 1.88E+29 -4.28E+00 4.75E+04 / PLOG / 1.00E+02 1.80E+16 -1.27E+00 5.66E+04 / O-CH3C6H4CH2OOH<=>CH3C6H4CHO+H2O 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 5.23E+53 -1.36E+01 5.78E+04 / PLOG / 1.00E-02 2.81E+52 -1.28E+01 5.95E+04 / PLOG / 1.00E-01 7.04E+46 -1.08E+01 5.92E+04 / PLOG / 1.00E+00 3.91E+36 -7.41E+00 5.64E+04 / PLOG / 1.00E+01 3.68E+24 -3.64E+00 5.22E+04 / PLOG / 1.00E+02 3.87E+15 -8.70E-01 4.87E+04 / O-CH3C6H4CH2+HO2<=>O-CH3C6H4CH2OOH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 1.30E+27 -5.91E+00 -9.62E+02 / PLOG / 1.00E-02 6.29E+30 -6.66E+00 1.09E+03 / PLOG / 1.00E-01 3.57E+35 -7.68E+00 4.73E+03 / PLOG / 1.00E+00 6.53E+35 -7.36E+00 7.06E+03 / PLOG / 1.00E+01 4.42E+28 -4.91E+00 5.80E+03 / PLOG / 1.00E+02 6.44E+18 -1.80E+00 2.54E+03 / O-CH3C6H4CH2+HO2<=>CH3C6H4CH2O+OH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 3.73E+12 1.50E-01 3.01E+02 / PLOG / 1.00E-03 7.24E-09 5.31E+00 2.15E+03 / PLOG / 1.00E-02 1.84E+14 -3.40E-01 1.41E+03 / PLOG / 1.00E-02 6.31E-08 5.04E+00 2.75E+03 / PLOG / 1.00E-01 8.59E+18 -1.66E+00 4.70E+03 / PLOG / 1.00E-01 2.17E-04 4.04E+00 5.17E+03 / PLOG / 1.00E+00 2.26E+24 -3.15E+00 9.50E+03 / PLOG / 1.00E+00 1.63E+02 2.40E+00 9.84E+03 / PLOG / 1.00E+01 1.12E+24 -2.93E+00 1.23E+04 / PLOG / 1.00E+01 2.51E+04 1.88E+00 1.38E+04 / PLOG / 1.00E+02 2.90E+16 -6.60E-01 1.14E+04 / PLOG / 1.00E+02 1.07E-01 3.53E+00 1.40E+04 / O-CH3C6H4CH2+HO2<=>CH3C6H4CHO+H2O 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 5.06E-03 3.88E+00 4.11E+02 / PLOG / 1.00E-02 2.02E-01 3.43E+00 1.46E+03 / PLOG / 1.00E-01 7.38E+03 2.13E+00 4.66E+03 / PLOG / 1.00E+00 2.51E+09 6.10E-01 9.47E+03 / PLOG / 1.00E+01 2.66E+09 7.30E-01 1.25E+04 / PLOG / 1.00E+02 1.24E+02 2.93E+00 1.17E+04 / !MM !THIS REACTION WAS MISSING AND ITS EFFECT SHOULD BE VERIFIED! O-CH3C6H4CH2+CH3O2=CH3C6H4CH2O+CH3O 5.00E+12 0.00 0.0 !!!! !WJP: analogy toPCH3C6H4CH2J+HO2=C6H5CH2OJ+OH ! ! ! ! ! ! !ABSTRACTIONS --> PHENyL ! ! ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *4/6 TO ACCOUNT FOR ONE POSITION MISSING O-XYL+H = CH3C6H3CH3+H2 4.0E+8 1.0 16800.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *4/6 TO ACCOUNT FOR ONE POSITION MISSING O-XYL+O = CH3C6H3CH3+OH 1.33E+13 0.0 14700.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *4/6 TO ACCOUNT FOR ONE POSITION MISSING O-XYL+OH = CH3C6H3CH3+H2O 1.06E+8 1.42 1450.0 ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING O-XYL+HO2=CH3C6H3CH3+H2O2 3.33E+11 0.0 28900.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !BOUNACEUR LIKENED THIS RATES TO BENZENE. I HAVE CORRECTED THE !A-FACTOR BY *5/6 TO ACCOUNT FOR ONE POSITION MISSING O-XYL+CH3=CH3C6H3CH3+CH4 1.6E+12 0.0 15000.0 ! ! !ADDITIONS ! !P-XYL+O=O-CH3C6H3CH3+H 2.48E+14 -0.34 4674.0 !!! LIKE C6H6... 1.70E+13 0.00 4600.0 !BOUNACEUR2005 from TappeV Wagner et. al. 1989 MM +1000 ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYL+O=OCH3C6H3CH3+H 1.7E+13 0.0 3600.0 !MURAKAMI ET AL. !J. PHYS. CHEM. A 2007, 111, 13200-13208 !THE OTHER PATHWAYS WERE NOT INCLUDED AS THE DISSOCIATION IS DOMINANT !THROUGHOUT THE REGIME (~95%) O-CH3C6H4CH2OO(+M) = O-CH3C6H4CH2+O2(+M) 4.17000E+36 -7.06798E+00 3.22350E+04 LOW / 1.79700E-06 5.40000E+00 -7.63000E+03/ TROE /6.114198E-01 9.999806E+09 1.037924E+00 1.786062E+09/ !O-CH3C6H4CH2+O2=O-CH3C6H4CH2OO 3e+11 0.0 0.0 O-CH3C6H4CH2OO=C6H5C2H3+HO2 1.00E+11 0.0 17450.0 !O-CH3C6H4CH2OO=O-CH2C6H4CH2OOH 3.00E+11 0.0 17450.0 !O-CH2C6H4CH2OOH+O2=O-XYLOOQOOH 3e+11 0.0 0.0 !O-XYLOOQOOH=O-XYLKET+OH 3.00E+11 0.0 17450.0 !O-XYLKET=C-C6H4+CH2O+HCO+OH 1.0E+16 0.0 39000.0 ! !RECOMBINATIONS !!!C6H4CH3+CH3=O-XYL 1.2E+06 1.96 -3700.0 !BOUNACEUR2005 ! ! !OMEC6H4CH2OJ=OCH2JC6H4CH2OH 3.00E+11 0.0 17450.0 !!!!OCH2JC6H4CH2OH=STYR+OH 3.00E+13 0.0 26000 !!!450.0 !C8H8 !PCH3C6H4CH2J=STYR+H 6.00E+12 0.0 49000 !O-CH3C6H4CH2J=STYR+H 6.00E+12 0.0 49000 ! !PCH3C6H4CH2J+O2=HO2+STYR 3.00E+12 0.0 16000 !O-CH3C6H4CH2+O2=HO2+STYR 3.00E+12 0.0 16000 !O-CH3C6H4CH2OO=STYR+HO2 1.00E+12 0.0 17450.0 ! ! ! ! ! !TRIMETHYLBENZENE ! ! !INITIATION (OMOLITIC) 2X P-XYLCH2+H=T135MBZ 1.0E+14 0.0 0.0 !CH3C6H3CH3+H=T135MBZ 1.0E+14 0.0 0.0 CH3C6H3CH3+CH3=T135MBZ 2e13 0.0 0.0 ! ! !SUBSTITUTIONS !ELLIS, C.; SCOTT, M.S.; WALKER, R.W., T135MBZ+H=P-XYL+CH3 3.85E+06 2 943 T135MBZ + OH = HOCH3C6H3CH3 + CH3 +7.0E+003 +2.8800000E+000 +3.2210000E+003 ! T135MBZ+H<=>P-XYLCH2+H2 19.41 3.98E+00 3.38E+03 T135MBZ+O<=>P-XYLCH2+OH 3.54 4.09E+00 2.55E+03 T135MBZ+OH<=>P-XYLCH2+H2O 855000 2.39E+00 -6.02E+02 T135MBZ+O2<=>P-XYLCH2+HO2 130800000 2.50E+00 4.60E+04 T135MBZ+HO2<=>P-XYLCH2+H2O2 0.438 4.12E+00 1.28E+04 T135MBZ+CH3<=>P-XYLCH2+CH4 1.266E+15 0.00E+00 2.23E+04 T135MBZ+CH3O2=P-XYLCH2+CH3O2H 0.219 4.12E+00 1.28E+04 T135MBZ+HCO<=>P-XYLCH2+CH2O 1.131E+14 0.00E+00 2.38E+04 T135MBZ+C2H3<=>P-XYLCH2+C2H4 1.2E+13 0.00E+00 8.00E+03 T135MBZ+C3H5-A<=>P-XYLCH2+C3H6 1.191E+12 0.00E+00 2.05E+04 T135MBZ+C3H3<=>P-XYLCH2+C3H4-P 1.191E+12 0.00E+00 2.05E+04 T135MBZ+C4H5-I<=>P-XYLCH2+C4H6 1.191E+12 0.00E+00 2.05E+04 T135MBZ+C4H5-N<=>P-XYLCH2+C4H6 1.191E+12 0.00E+00 2.05E+04 T135MBZ+C5H5<=>P-XYLCH2+C5H6 1.629E+13 0.00E+00 2.09E+04 T135MBZ+C6H5O<=>P-XYLCH2+C6H5OH 1.629E+13 0.00E+00 2.09E+04 T135MBZ+C6H5OO=P-XYLCH2+C6H5OOH 30600 2.50E+00 1.23E+04 T135MBZ+OC6H4CH3<=>P-XYLCH2+HOC6H4CH3 2.4E+11 0.00E+00 1.51E+04 ! !BENZYL OXYDATION ! ! P-XYLCH2=C6H5CH3+C2H2+H 6.0E+13 0.0 70000.0 !!!! C*CCJC*C+ C4H5-N=P-XYLCH2+H 2.0E12 0.0 0.0 ! JAM (MARINOV) ! ! ! ! ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCH2OO+H=P-XYLCH2OOH 1.00E+14 0.00 0.0 !BOUNACEUR2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCH2OO+HO2=P-XYLCH2OOH+O2 2.00E+11 0.00 0.0 !BOUNACEUR2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !P-CH3C6H4CH2OO+HO2=>CH3C6H4CH2O+OH+O2 6.30E+10 0.00 -720.0!!!!!!!MM ADDED !BOUNACEUR2005 CORRECTED ACCORDING TO TC4H9O2+HO2 TO BE !REVISED!!! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCH2OO+CH3O2=>P-XYLCH2O+CH3O+O2 6.30E+10 0.00 -720.0!!!!!!!MM ADDED !BOUNACEUR2005 TO BE !REVISED!!! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 2P-XYLCH2OO=>2P-XYLCH2O+O2 6.30E+10 0.00 -720.0 !BOUNACEUR2005 P-XYLCH2+O=P-XYLCH2O 2.00E+13 0.00 0.0 !PITZ2001 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 P-XYLCH2+O=P-XYLCHO+H 2.11E+14 0.0 0.0 !SAKAI !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 P-XYLCH2+O=CH3C6H3CH3+CH2O 1.19E+14 0.0 0.0 !SAKAI P-XYLCH2OOH<=>P-XYLCH2O+OH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 9.39E+69 -1.77E+01 5.80E+04 / PLOG / 1.00E-03 9.93E+35 -8.71E+00 5.69E+04 / PLOG / 1.00E-02 3.42E+67 -1.66E+01 5.92E+04 / PLOG / 1.00E-02 5.84E+40 -9.72E+00 6.07E+04 / PLOG / 1.00E-01 9.00E+60 -1.43E+01 5.84E+04 / PLOG / 1.00E-01 9.54E+41 -9.67E+00 6.35E+04 / PLOG / 1.00E+00 1.48E+50 -1.08E+01 5.53E+04 / PLOG / 1.00E+00 3.94E+36 -7.71E+00 6.33E+04 / PLOG / 1.00E+01 1.20E+38 -6.99E+00 5.10E+04 / PLOG / 1.00E+01 1.04E+26 -4.31E+00 6.01E+04 / PLOG / 1.00E+02 1.88E+29 -4.28E+00 4.75E+04 / PLOG / 1.00E+02 1.80E+16 -1.27E+00 5.66E+04 / P-XYLCH2OOH<=>P-XYLCHO+H2O 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 5.23E+53 -1.36E+01 5.78E+04 / PLOG / 1.00E-02 2.81E+52 -1.28E+01 5.95E+04 / PLOG / 1.00E-01 7.04E+46 -1.08E+01 5.92E+04 / PLOG / 1.00E+00 3.91E+36 -7.41E+00 5.64E+04 / PLOG / 1.00E+01 3.68E+24 -3.64E+00 5.22E+04 / PLOG / 1.00E+02 3.87E+15 -8.70E-01 4.87E+04 / P-XYLCH2+HO2<=>P-XYLCH2OOH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 1.30E+27 -5.91E+00 -9.62E+02 / PLOG / 1.00E-02 6.29E+30 -6.66E+00 1.09E+03 / PLOG / 1.00E-01 3.57E+35 -7.68E+00 4.73E+03 / PLOG / 1.00E+00 6.53E+35 -7.36E+00 7.06E+03 / PLOG / 1.00E+01 4.42E+28 -4.91E+00 5.80E+03 / PLOG / 1.00E+02 6.44E+18 -1.80E+00 2.54E+03 / P-XYLCH2+HO2<=>P-XYLCH2O+OH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 3.73E+12 1.50E-01 3.01E+02 / PLOG / 1.00E-03 7.24E-09 5.31E+00 2.15E+03 / PLOG / 1.00E-02 1.84E+14 -3.40E-01 1.41E+03 / PLOG / 1.00E-02 6.31E-08 5.04E+00 2.75E+03 / PLOG / 1.00E-01 8.59E+18 -1.66E+00 4.70E+03 / PLOG / 1.00E-01 2.17E-04 4.04E+00 5.17E+03 / PLOG / 1.00E+00 2.26E+24 -3.15E+00 9.50E+03 / PLOG / 1.00E+00 1.63E+02 2.40E+00 9.84E+03 / PLOG / 1.00E+01 1.12E+24 -2.93E+00 1.23E+04 / PLOG / 1.00E+01 2.51E+04 1.88E+00 1.38E+04 / PLOG / 1.00E+02 2.90E+16 -6.60E-01 1.14E+04 / PLOG / 1.00E+02 1.07E-01 3.53E+00 1.40E+04 / P-XYLCH2+HO2<=>P-XYLCHO+H2O 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 5.06E-03 3.88E+00 4.11E+02 / PLOG / 1.00E-02 2.02E-01 3.43E+00 1.46E+03 / PLOG / 1.00E-01 7.38E+03 2.13E+00 4.66E+03 / PLOG / 1.00E+00 2.51E+09 6.10E-01 9.47E+03 / PLOG / 1.00E+01 2.66E+09 7.30E-01 1.25E+04 / PLOG / 1.00E+02 1.24E+02 2.93E+00 1.17E+04 / !YINGJIA_TEST_09/10/2015 !MM !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 P-XYLCH2OOH+H=>P-XYLCHO+H2+OH +6.4700000E+000 +3.9800000E+000 +3.3840000E+003 !\AUTHOR: !\REF: !\COMMENT: !MM !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 P-XYLCH2OOH+OH=>P-XYLCHO+H2O+OH +3.0000000E+005 +2.3900000E+000 -6.0200000E+002 !\AUTHOR: !\REF: !\COMMENT: !MM !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 P-XYLCH2OOH+O2=>P-XYLCHO+HO2+OH +2.1800000E+007 +2.5000000E+000 +4.6045000E+004 !\AUTHOR: !\REF: !\COMMENT: !MM !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCH2OOH+HO2=>P-XYLCHO+H2O2+OH +2.4500000E-005 +5.2600000E+000 +7.4751000E+003 !!!!3.97E+11 0.00 14069.38 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCH2OOH+CH3=>P-XYLCHO+CH4+OH +2.9390000E+011 +0.0000000E+000 +9.2450000E+003 !\AUTHOR: !\REF: !\COMMENT: !MM P-XYLCH2+CH3O2=P-XYLCH2O+CH3O 4.1E4 2.2 -5130 !!!! ! ! ! !!!MEC6H4CH2O+O2=HO2+MEC6H4CHO 6.60E+10 0.00 2.200E+03 !!TSA CH3O+O2 ! !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 P-XYLCH2O=P-XYLCHO+H 1.99E+13 0.0 18728.0 !SAKAI,HPLIMIT P-XYLCH2O=CH3C6H3CH3+CH2O 8.55E+13 0.0 26017.0 !SAKAI,HPLIMIT !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCH2O+O2 = P-XYLCHO+HO2 6.0E+10 0.0 1600.0 ! ! !BENZALDEHYDE ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO = P-XYLCO+H 4.0E+15 0.0 83700.0 CH3C6H3CH3+HCO=P-XYLCHO 5.00E+12 0.00 0.0 !BOUNACEUR2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+O2=P-XYLCO+HO2 7.0E+11 0.0 39500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+H = P-XYL+HCO 5.8E+13 0.0 8100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+H=H2+P-XYLCO 4.0E+13 0.0 3200.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+O=P-XYLCO+OH 6.0E+12 0.0 1800.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+OH=P-XYLCO+H2O 7.8E+12 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+HO2=P-XYLCO+H2O2 3.0E+12 0.0 11000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+CH3=P-XYLCO+CH4 2.0E-6 5.6 1500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+C2H5 = P-XYLCO+C2H6 1.3E+12 0.0 7500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+C3H5-A = P-XYLCO+C3H6 1.3E+12 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+C4H5-I = P-XYLCO+C4H6 1.3E+12 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+ C4H5-N = P-XYLCO+C4H6 1.3E+12 0.0 7500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+C5H5 = P-XYLCO+C5H6 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+C6H5 = P-XYLCO+C6H6 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+C6H5CH2 = P-XYLCO+C6H5CH3 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+C6H5O = P-XYLCO+C6H5OH 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCHO+P-CH3C6H4CH2 = P-XYLCO+P-XYL 1.3E+11 0.0 11500.0 !MEC6H4CJO=C6H4CH3+CO 1.370E+21 -2.179 3.941E+04 !MM like c2h3co=c2h3+co 3.00E+12 0.00 34860.0 !PITZ2001 !MEC6H4CJO+HO2=CH3C6H3CH3+CO2+OH 10.0E+12 0.0 0.0 !!TEST !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 P-XYLCO = CH3C6H3CH3+CO 4.0E+14 0.0 29500.0 !P-XYLCHO !INITIATION (OMOLITIC) 2X PCHOTOLCH2+H=P-XYLCHO 1.0E+14 0.0 0.0 !CH3C6H3CH3+CH3=P-XYLCHO 2e13 0.0 0.0 ! ! !SUBSTITUTIONS ! P-XYLCHO+H=CH3C6H4CHO+CH3 1.40E+06 2 943 ! ! ! P-XYLCHO+O2=PCHOTOLCH2+HO2 4.36E+07 2.5 46045 P-XYLCHO+H=PCHOTOLCH2+H2 1.29E+01 3.98 3384 P-XYLCHO+O=PCHOTOLCH2+OH 12.6E+11 0.0 0.0 !1.20E+11 0.7 7632 P-XYLCHO+OH=PCHOTOLCH2+H2O 3.54E+05 2.394 -601.8 P-XYLCHO+HO2=PCHOTOLCH2+H2O2 8.00E+11 0.00 14069.38 !!!1.40E+03 3 12000 P-XYLCHO+CH3O2=PCHOTOLCH2+CH3O2H 2.04E+04 2.5 12339.3 P-XYLCHO+CH3=PCHOTOLCH2+CH4 6.0E+11 0.0 9245.0 !!4.42E+00 3.5 5.68E+03 P-XYLCHO+CH3O=PCHOTOLCH2+CH3OH 4.24E+10 0 3000 P-XYLCHO+C2H3=PCHOTOLCH2+C2H4 4.42E+00 3.5 4680 P-XYLCHO+HCO=PCHOTOLCH2+CH2O 7.54E+13 0 23787.4 P-XYLCHO+C6H5CH2O=PCHOTOLCH2+C6H5CH2OH 3.20E+11 0 11100 P-XYLCHO+C6H5CH2OO=PCHOTOLCH2+BZCOOH 2.04E+03 2.5 12339.3 P-XYLCHO+C6H4CH3=PCHOTOLCH2+C6H5CH3 1.59E+13 0 11949 P-XYLCHO+OC6H4CH3=PCHOTOLCH2+HOC6H4CH3 3.20E+11 0 15100 ! ! !BENZYL OXYDATION ! ! PCHOTOLCH2=C6H5CHO+C2H2+H 6.0E+13 0.0 70000.0 !!!! ! ! ! ! ! PCHOTOLCH2+O=PCHOTOLCH2O 2.00E+13 0.00 0.0 !PITZ2001 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 PCHOTOLCH2+O=PCHOTOLCHO+H 2.11E+14 0.0 0.0 !SAKAI !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 PCHOTOLCH2+O=C6H4CH3+CO+CH2O 1.19E+14 0.0 0.0 !SAKAI !WKM !CHOSEN TO IMPROVE AGREEMENT WITH HIGH PRESSURE SHOCK TUBE EXPERIMENTS !SHEN ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 165-172 !APPROXIMATELY A FACTOR OF 2 INCREASE ON DA SILVA'S NUMBER ABOVE (800 - 2000) PCHOTOLCH2+HO2=PCHOTOLCH2O+OH 1.0E+13 0.0 0.0 !MM !THIS REACTION WAS MISSING AND ITS EFFECT SHOULD BE VERIFIED! PCHOTOLCH2+CH3O2=PCHOTOLCH2O+CH3O 5.00E+12 0.00 0.0 !!!! !WJP: analogy toPCHOTOLCH2J+HO2=C6H5CH2OJ+OH ! ! ! ! ! !!!MEC6H4CH2O+O2=HO2+MEC6H4CHO 6.60E+10 0.00 2.200E+03 !!TSA CH3O+O2 ! !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!! !C6H5CH2O = C6H5CHO+H 2.73E+09 0.0 7289.0 !SAKAI,1ATM !C6H5CH2O = C6H5+CH2O 3.29E+08 0.0 10268.0 !SAKAI,1ATM PCHOTOLCH2O=PCHOTOLCHO+H 1.99E+13 0.0 18728.0 !SAKAI,HPLIMIT PCHOTOLCH2O=C6H4CH3+CO+CH2O 8.55E+13 0.0 26017.0 !SAKAI,HPLIMIT ! ! !BENZALDEHYDE ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO = PCHOTOLCO+H 4.0E+15 0.0 83700.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+O2=PCHOTOLCO+HO2 7.0E+11 0.0 39500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+H = CH3C6H4CHO+HCO 5.8E+13 0.0 8100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+H=H2+PCHOTOLCO 4.0E+13 0.0 3200.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+O=PCHOTOLCO+OH 6.0E+12 0.0 1800.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+OH=PCHOTOLCO+H2O 7.8E+12 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+HO2=PCHOTOLCO+H2O2 3.0E+12 0.0 11000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+CH3=PCHOTOLCO+CH4 2.0E-6 5.6 1500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+C2H5 = PCHOTOLCO+C2H6 1.3E+12 0.0 7500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+C3H5-A = PCHOTOLCO+C3H6 1.3E+12 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+C4H5-I = PCHOTOLCO+C4H6 1.3E+12 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+ C4H5-N = PCHOTOLCO+C4H6 1.3E+12 0.0 7500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+C5H5 = PCHOTOLCO+C5H6 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+C6H5 = PCHOTOLCO+C6H6 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+C6H5CH2 = PCHOTOLCO+C6H5CH3 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+C6H5O = PCHOTOLCO+C6H5OH 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCHO+PCHOTOLCH2 = PCHOTOLCO+P-XYLCHO 1.3E+11 0.0 11500.0 !MEC6H4CJO=C6H4CH3+CO 1.370E+21 -2.179 3.941E+04 !MM like c2h3co=c2h3+co 3.00E+12 0.00 34860.0 !PITZ2001 !MEC6H4CJO+HO2=C6H4CH3+CO2+OH 10.0E+12 0.0 0.0 !!TEST !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 PCHOTOLCO = C6H4CH3+2CO 4.0E+14 0.0 29500.0 !TRIMETHYLBENZENE124 ! ! !INITIATION (OMOLITIC) 2X O-XYLCH2+H=T124MBZ 1.0E+14 0.0 0.0 P-XYLCH2+H=T124MBZ 1.0E+14 0.0 0.0 !CH3C6H3CH3+H=T124MBZ 1.0E+14 0.0 0.0 CH3C6H3CH3+CH3=T124MBZ 2e13 0.0 0.0 ! ! !SUBSTITUTIONS !ELLIS, C.; SCOTT, M.S.; WALKER, R.W., T124MBZ+H=P-XYL+CH3 2.57E+06 2 943 T124MBZ+H=O-XYL+CH3 1.28E+06 2 943 T124MBZ + OH = HOCH3C6H3CH3 + CH3 +7.0E+003 +2.8800000E+000 +3.2210000E+003 ! T124MBZ+H<=>P-XYLCH2+H2 6.47 3.98E+00 3.38E+03 T124MBZ+O<=>P-XYLCH2+OH 1.18 4.09E+00 2.55E+03 T124MBZ+OH<=>P-XYLCH2+H2O 285000 2.39E+00 -6.02E+02 T124MBZ+O2<=>P-XYLCH2+HO2 43600000 2.50E+00 4.60E+04 T124MBZ+HO2<=>P-XYLCH2+H2O2 0.146 4.12E+00 1.28E+04 T124MBZ+CH3<=>P-XYLCH2+CH4 4.22E+14 0.00E+00 2.23E+04 T124MBZ+CH3O2=P-XYLCH2+CH3O2H 0.073 4.12E+00 1.28E+04 T124MBZ+HCO<=>P-XYLCH2+CH2O 3.77E+13 0.00E+00 2.38E+04 T124MBZ+C2H3<=>P-XYLCH2+C2H4 4E+12 0.00E+00 8.00E+03 T124MBZ+C3H5-A<=>P-XYLCH2+C3H6 3.97E+11 0.00E+00 2.05E+04 T124MBZ+C3H3<=>P-XYLCH2+C3H4-P 3.97E+11 0.00E+00 2.05E+04 T124MBZ+C4H5-I<=>P-XYLCH2+C4H6 3.97E+11 0.00E+00 2.05E+04 T124MBZ+C4H5-N<=>P-XYLCH2+C4H6 3.97E+11 0.00E+00 2.05E+04 T124MBZ+C5H5<=>P-XYLCH2+C5H6 5.43E+12 0.00E+00 2.09E+04 T124MBZ+C6H5O<=>P-XYLCH2+C6H5OH 5.43E+12 0.00E+00 2.09E+04 T124MBZ+C6H5OO=P-XYLCH2+C6H5OOH 10200 2.50E+00 1.23E+04 T124MBZ+OC6H4CH3<=>P-XYLCH2+HOC6H4CH3 80000000000 0.00E+00 1.51E+04 !Multiplied by 2/3 T124MBZ+H<=>O-XYLCH2+H2 8.626666667 3.98E+00 3.38E+03 T124MBZ+O<=>O-XYLCH2+OH 1.573333333 4.09E+00 2.55E+03 T124MBZ+OH<=>O-XYLCH2+H2O 380000 2.39E+00 -6.02E+02 T124MBZ+O2<=>O-XYLCH2+HO2 58133333.33 2.50E+00 4.60E+04 T124MBZ+HO2<=>O-XYLCH2+H2O2 0.194666667 4.12E+00 1.28E+04 T124MBZ+CH3<=>O-XYLCH2+CH4 5.62667E+14 0.00E+00 2.23E+04 T124MBZ+CH3O2=O-XYLCH2+CH3O2H 0.097333333 4.12E+00 1.28E+04 T124MBZ+HCO<=>O-XYLCH2+CH2O 5.02667E+13 0.00E+00 2.38E+04 T124MBZ+C2H3<=>O-XYLCH2+C2H4 5.33333E+12 0.00E+00 8.00E+03 T124MBZ+C3H5-A<=>O-XYLCH2+C3H6 5.29333E+11 0.00E+00 2.05E+04 T124MBZ+C3H3<=>O-XYLCH2+C3H4-P 5.29333E+11 0.00E+00 2.05E+04 T124MBZ+C4H5-I<=>O-XYLCH2+C4H6 5.29333E+11 0.00E+00 2.05E+04 T124MBZ+C4H5-N<=>O-XYLCH2+C4H6 5.29333E+11 0.00E+00 2.05E+04 T124MBZ+C5H5<=>O-XYLCH2+C5H6 7.24E+12 0.00E+00 2.09E+04 T124MBZ+C6H5O<=>O-XYLCH2+C6H5OH 7.24E+12 0.00E+00 2.09E+04 T124MBZ+C6H5OO=O-XYLCH2+C6H5OOH 13600 2.50E+00 1.23E+04 T124MBZ+OC6H4CH3<=>O-XYLCH2+HOC6H4CH3 1.06667E+11 0.00E+00 1.51E+04 ! T124MBZ+H<=>O-XYLCH2+H2 12.94 3.98E+00 3.38E+03 ! T124MBZ+O<=>O-XYLCH2+OH 2.36 4.09E+00 2.55E+03 ! T124MBZ+OH<=>O-XYLCH2+H2O 570000 2.39E+00 -6.02E+02 ! T124MBZ+O2<=>O-XYLCH2+HO2 87200000 2.50E+00 4.60E+04 ! T124MBZ+HO2<=>O-XYLCH2+H2O2 0.292 4.12E+00 1.28E+04 ! T124MBZ+CH3<=>O-XYLCH2+CH4 8.44E+14 0.00E+00 2.23E+04 ! T124MBZ+CH3O2=O-XYLCH2+CH3O2H 0.146 4.12E+00 1.28E+04 ! T124MBZ+HCO<=>O-XYLCH2+CH2O 7.54E+13 0.00E+00 2.38E+04 ! T124MBZ+C2H3<=>O-XYLCH2+C2H4 8.00E+12 0.00E+00 8.00E+03 ! T124MBZ+C3H5-A<=>O-XYLCH2+C3H6 7.94E+11 0.00E+00 2.05E+04 ! T124MBZ+C3H3<=>O-XYLCH2+C3H4-P 7.94E+11 0.00E+00 2.05E+04 ! T124MBZ+C4H5-I<=>O-XYLCH2+C4H6 7.94E+11 0.00E+00 2.05E+04 ! T124MBZ+C4H5-N<=>O-XYLCH2+C4H6 7.94E+11 0.00E+00 2.05E+04 ! T124MBZ+C5H5<=>O-XYLCH2+C5H6 1.09E+13 0.00E+00 2.09E+04 ! T124MBZ+C6H5O<=>O-XYLCH2+C6H5OH 1.09E+13 0.00E+00 2.09E+04 ! T124MBZ+C6H5OO=O-XYLCH2+C6H5OOH 20400 2.50E+00 1.23E+04 ! T124MBZ+OC6H4CH3<=>O-XYLCH2+HOC6H4CH3 1.60E+11 0.00E+00 1.51E+04 !BENZYL OXYDATION ! ! O-XYLCH2=C6H5CH3+C2H2+H 6.0E+13 0.0 70000.0 !!!! C*CCJC*C+ C4H5-N=O-XYLCH2+H 2.0E12 0.0 0.0 ! JAM (MARINOV) ! ! ! ! ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCH2OO+H=P-XYLCH2OOH 1.00E+14 0.00 0.0 !BOUNACEUR2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCH2OO+HO2=O-XYLCH2OOH+O2 2.00E+11 0.00 0.0 !BOUNACEUR2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !P-CH3C6H4CH2OO+HO2=>CH3C6H4CH2O+OH+O2 6.30E+10 0.00 -720.0!!!!!!!MM ADDED !BOUNACEUR2005 CORRECTED ACCORDING TO TC4H9O2+HO2 TO BE !REVISED!!! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCH2OO+CH3O2=>O-XYLCH2O+CH3O+O2 6.30E+10 0.00 -720.0!!!!!!!MM ADDED !BOUNACEUR2005 TO BE !REVISED!!! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 2O-XYLCH2OO=>2O-XYLCH2O+O2 6.30E+10 0.00 -720.0 !BOUNACEUR2005 O-XYLCH2OO+P-XYLCH2OO=>O-XYLCH2O+P-XYLCH2O+O2 6.30E+10 0.00 -720.0 !BOUNACEUR2005 !WKM !ESTIMATED O-XYLCH2+O=O-XYLCH2O 2.00E+13 0.00 0.0 !PITZ2001 !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 O-XYLCH2+O=O-XYLCHO+H 2.11E+14 0.0 0.0 !SAKAI !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 O-XYLCH2+O=CH3C6H3CH3+CH2O 1.19E+14 0.0 0.0 !SAKAI O-XYLCH2OOH<=>O-XYLCH2O+OH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 9.39E+69 -1.77E+01 5.80E+04 / PLOG / 1.00E-03 9.93E+35 -8.71E+00 5.69E+04 / PLOG / 1.00E-02 3.42E+67 -1.66E+01 5.92E+04 / PLOG / 1.00E-02 5.84E+40 -9.72E+00 6.07E+04 / PLOG / 1.00E-01 9.00E+60 -1.43E+01 5.84E+04 / PLOG / 1.00E-01 9.54E+41 -9.67E+00 6.35E+04 / PLOG / 1.00E+00 1.48E+50 -1.08E+01 5.53E+04 / PLOG / 1.00E+00 3.94E+36 -7.71E+00 6.33E+04 / PLOG / 1.00E+01 1.20E+38 -6.99E+00 5.10E+04 / PLOG / 1.00E+01 1.04E+26 -4.31E+00 6.01E+04 / PLOG / 1.00E+02 1.88E+29 -4.28E+00 4.75E+04 / PLOG / 1.00E+02 1.80E+16 -1.27E+00 5.66E+04 / O-XYLCH2OOH<=>O-XYLCHO+H2O 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 5.23E+53 -1.36E+01 5.78E+04 / PLOG / 1.00E-02 2.81E+52 -1.28E+01 5.95E+04 / PLOG / 1.00E-01 7.04E+46 -1.08E+01 5.92E+04 / PLOG / 1.00E+00 3.91E+36 -7.41E+00 5.64E+04 / PLOG / 1.00E+01 3.68E+24 -3.64E+00 5.22E+04 / PLOG / 1.00E+02 3.87E+15 -8.70E-01 4.87E+04 / O-XYLCH2+HO2<=>O-XYLCH2OOH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 1.30E+27 -5.91E+00 -9.62E+02 / PLOG / 1.00E-02 6.29E+30 -6.66E+00 1.09E+03 / PLOG / 1.00E-01 3.57E+35 -7.68E+00 4.73E+03 / PLOG / 1.00E+00 6.53E+35 -7.36E+00 7.06E+03 / PLOG / 1.00E+01 4.42E+28 -4.91E+00 5.80E+03 / PLOG / 1.00E+02 6.44E+18 -1.80E+00 2.54E+03 / O-XYLCH2+HO2<=>O-XYLCH2O+OH 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 3.73E+12 1.50E-01 3.01E+02 / PLOG / 1.00E-03 7.24E-09 5.31E+00 2.15E+03 / PLOG / 1.00E-02 1.84E+14 -3.40E-01 1.41E+03 / PLOG / 1.00E-02 6.31E-08 5.04E+00 2.75E+03 / PLOG / 1.00E-01 8.59E+18 -1.66E+00 4.70E+03 / PLOG / 1.00E-01 2.17E-04 4.04E+00 5.17E+03 / PLOG / 1.00E+00 2.26E+24 -3.15E+00 9.50E+03 / PLOG / 1.00E+00 1.63E+02 2.40E+00 9.84E+03 / PLOG / 1.00E+01 1.12E+24 -2.93E+00 1.23E+04 / PLOG / 1.00E+01 2.51E+04 1.88E+00 1.38E+04 / PLOG / 1.00E+02 2.90E+16 -6.60E-01 1.14E+04 / PLOG / 1.00E+02 1.07E-01 3.53E+00 1.40E+04 / O-XYLCH2+HO2<=>O-XYLCHO+H2O 1.00E+00 1.00E+00 1.00E+00 PLOG / 1.00E-03 5.06E-03 3.88E+00 4.11E+02 / PLOG / 1.00E-02 2.02E-01 3.43E+00 1.46E+03 / PLOG / 1.00E-01 7.38E+03 2.13E+00 4.66E+03 / PLOG / 1.00E+00 2.51E+09 6.10E-01 9.47E+03 / PLOG / 1.00E+01 2.66E+09 7.30E-01 1.25E+04 / PLOG / 1.00E+02 1.24E+02 2.93E+00 1.17E+04 / !YINGJIA_TEST_09/10/2015 !MM !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 O-XYLCH2OOH+H=>O-XYLCHO+H2+OH +6.4700000E+000 +3.9800000E+000 +3.3840000E+003 !\AUTHOR: !\REF: !\COMMENT: !MM !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 O-XYLCH2OOH+OH=>O-XYLCHO+H2O+OH +3.0000000E+005 +2.3900000E+000 -6.0200000E+002 !\AUTHOR: !\REF: !\COMMENT: !MM !ERGUT ET AL !COMBUSTION AND FLAME 144 (2006) 757-772 O-XYLCH2OOH+O2=>O-XYLCHO+HO2+OH +2.1800000E+007 +2.5000000E+000 +4.6045000E+004 !\AUTHOR: !\REF: !\COMMENT: !MM !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCH2OOH+HO2=>O-XYLCHO+H2O2+OH +2.4500000E-005 +5.2600000E+000 +7.4751000E+003 !!!!3.97E+11 0.00 14069.38 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCH2OOH+CH3=>O-XYLCHO+CH4+OH +2.9390000E+011 +0.0000000E+000 +9.2450000E+003 !\AUTHOR: !\REF: !\COMMENT: !MM O-XYLCH2+CH3O2=O-XYLCH2O+CH3O 4.1E4 2.2 -5130 !!!! ! ! ! ! ! !!!MEC6H4CH2O+O2=HO2+MEC6H4CHO 6.60E+10 0.00 2.200E+03 !!TSA CH3O+O2 ! !SAKAI ET AL !PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 O-XYLCH2O=O-XYLCHO+H 1.99E+13 0.0 18728.0 !SAKAI,HPLIMIT O-XYLCH2O=CH3C6H3CH3+CH2O 8.55E+13 0.0 26017.0 !SAKAI,HPLIMIT !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCH2O+O2 = O-XYLCHO+HO2 6.0E+10 0.0 1600.0 ! ! !BENZALDEHYDE ! !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO = O-XYLCO+H 4.0E+15 0.0 83700.0 CH3C6H3CH3+HCO=O-XYLCHO 5.00E+12 0.00 0.0 !BOUNACEUR2005 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+O2=O-XYLCO+HO2 7.0E+11 0.0 39500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+H = P-XYL+HCO 5.8E+13 0.0 8100.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+H=H2+O-XYLCO 4.0E+13 0.0 3200.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+O=O-XYLCO+OH 6.0E+12 0.0 1800.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+OH=O-XYLCO+H2O 7.8E+12 0.0 0.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+HO2=O-XYLCO+H2O2 3.0E+12 0.0 11000.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+CH3=O-XYLCO+CH4 2.0E-6 5.6 1500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+C2H5 = O-XYLCO+C2H6 1.3E+12 0.0 7500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+C3H5-A = O-XYLCO+C3H6 1.3E+12 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+C4H5-I = O-XYLCO+C4H6 1.3E+12 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+ C4H5-N = O-XYLCO+C4H6 1.3E+12 0.0 7500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+C5H5 = O-XYLCO+C5H6 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+C6H5 = O-XYLCO+C6H6 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+C6H5CH2 = O-XYLCO+C6H5CH3 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+C6H5O = O-XYLCO+C6H5OH 1.3E+11 0.0 11500.0 !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCHO+P-CH3C6H4CH2 = O-XYLCO+P-XYL 1.3E+11 0.0 11500.0 !MEC6H4CJO=C6H4CH3+CO 1.370E+21 -2.179 3.941E+04 !MM like c2h3co=c2h3+co 3.00E+12 0.00 34860.0 !PITZ2001 !MEC6H4CJO+HO2=CH3C6H3CH3+CO2+OH 10.0E+12 0.0 0.0 !!TEST !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 O-XYLCO = CH3C6H3CH3+CO 4.0E+14 0.0 29500.0 !P-XYLCHO !INITIATION (OMOLITIC) 2X PCHOTOLCH2+H=O-XYLCHO 1.0E+14 0.0 0.0 !CH3C6H3CH3+CH3=P-XYLCHO 2e13 0.0 0.0 ! ! !SUBSTITUTIONS ! O-XYLCHO+H=CH3C6H4CHO+CH3 1.40E+06 2 9.43E+02 ! ! ! O-XYLCHO+O2=PCHOTOLCH2+HO2 4.36E+07 2.5 46045 O-XYLCHO+H=PCHOTOLCH2+H2 1.29E+01 3.98 3384 O-XYLCHO+O=PCHOTOLCH2+OH 12.6E+11 0.0 0.0 !1.20E+11 0.7 7632 O-XYLCHO+OH=PCHOTOLCH2+H2O 3.54E+05 2.394 -601.8 O-XYLCHO+HO2=PCHOTOLCH2+H2O2 8.00E+11 0.00 14069.38 !!!1.40E+03 3 12000 O-XYLCHO+CH3O2=PCHOTOLCH2+CH3O2H 2.04E+04 2.50E+00 12339.3 O-XYLCHO+CH3=PCHOTOLCH2+CH4 6.0E+11 0.0 9245.0 !!4.42E+00 3.5 5.68E+03 O-XYLCHO+CH3O=PCHOTOLCH2+CH3OH 4.24E+10 0 3000 O-XYLCHO+C2H3=PCHOTOLCH2+C2H4 4.42E+00 3.50E+00 4680 O-XYLCHO+HCO=PCHOTOLCH2+CH2O 7.54E+13 0 23787.4 O-XYLCHO+C6H5CH2O=PCHOTOLCH2+C6H5CH2OH 3.20E+11 0 1.11E+04 O-XYLCHO+C6H5CH2OO=PCHOTOLCH2+BZCOOH 2.04E+03 2.5 1.23E+04 O-XYLCHO+C6H4CH3=PCHOTOLCH2+C6H5CH3 1.59E+13 0.00E+00 11949 O-XYLCHO+OC6H4CH3=PCHOTOLCH2+HOC6H4CH3 3.20E+11 0 1.51E+04 ! !MURAKAMI ET AL. !J. PHYS. CHEM. A 2007, 111, 13200-13208 !THE OTHER PATHWAYS WERE NOT INCLUDED AS THE DISSOCIATION IS DOMINANT !THROUGHOUT THE REGIME (~95%) O-XYLCH2OO(+M) = O-XYLCH2+O2(+M) 4.17000E+36 -7.06798E+00 3.22350E+04 LOW / 1.79700E-06 5.40000E+00 -7.63000E+03/ TROE /6.114198E-01 9.999806E+09 1.037924E+00 1.786062E+09/ !\AUTHOR: !\REF: !BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005 ! !C6H5CH2OO+HO2<=>BZCOOH+O2 2.0E+11 0.00 0.0 !YJ !\AUTHOR: !\REF:!Herbinet et al. 2013 PCI O-XYLCH2OO+HO2=P-XYLCH2OOH+O2 +2.0000000E+011 +0.0000000E+000 -1.3000000E+003 O-XYLCH2OO=O-CH2TOLCH2OOH 2.00E+11 0.0 17450.0 !1.00E+11 0.0 17450.0 O-CH2TOLCH2OOH=C6H5C3H5-1+HO2 1e13 0.0 32000 !1.00E+11 0.0 17450.0 !O-XYLCH2OO=C6H5C3H5-1+HO2 1e13 0.0 30000 ! ! ! ! ! !ISOALKANES ! ! ! IC5H12<=>IC3H7+C2H5 5.854E+25 -2.642 8.796E+04 REV/ 4.000E+12 0.000 -5.960E+02 / IC5H12<=>SC4H9+CH3 2.686E+24 -2.259 8.898E+04 REV/ 4.000E+12 0.000 -5.960E+02 / IC5H12<=>IC4H9+CH3 1.457E+22 -1.798 8.935E+04 REV/ 4.000E+12 0.000 -5.960E+02 / IC5H12<=>AC5H11+H 6.764E+16 -0.358 1.012E+05 REV/ 3.610E+13 0.000 0.000E+00 / IC5H12<=>BC5H11+H 5.921E+18 -0.896 9.690E+04 REV/ 3.610E+13 0.000 0.000E+00 / IC5H12<=>CC5H11+H 9.877E+17 -0.697 9.870E+04 REV/ 3.610E+13 0.000 0.000E+00 / IC5H12<=>DC5H11+H 6.764E+16 -0.358 1.012E+05 REV/ 3.610E+13 0.000 0.000E+00 / ! ! IC5H12+H<=>AC5H11+H2 1.88E+05 2.8 6280.0 !REV/ 2.575E+02 3.174 9.091E+03 / IC5H12+H<=>BC5H11+H2 6.020E+05 2.400 2.583E+03 !REV/ 1.467E+00 3.572 9.246E+03 / IC5H12+H<=>CC5H11+H2 5.74E+05 2.5 4124.0 !REV/ 1.899E+01 3.373 9.327E+03 / IC5H12+H<=>DC5H11+H2 9.400E+04 2.750 6.280E+03 !REV/ 2.005E+01 3.384 8.615E+03 / ! ! IC5H12+O<=>AC5H11+OH 2.85E+05 2.5 3645.0 !REV/ 2.986E+03 2.649 6.059E+03 / IC5H12+O<=>BC5H11+OH 3.83E+05 2.4 1140.0 !REV/ 5.019E-01 3.554 6.401E+03 / IC5H12+O<=>CC5H11+OH 4.77E+04 2.7 2106.0 !REV/ 4.509E+00 3.393 6.290E+03 / IC5H12+O<=>DC5H11+OH 1.425E+05 2.5 3645.0 !REV/ 1.158E+02 3.039 5.689E+03 / ! ! IC5H12+OH<=>AC5H11+H2O 1.78E+07 1.8 1431.0 !REV/ 2.384E+07 1.498 1.882E+04 / IC5H12+OH<=>BC5H11+H2O 1.70E+06 1.9 -1450.0 !REV/ 1.480E+06 1.576 2.162E+04 / IC5H12+OH<=>CC5H11+H2O 9.00E+05 2.0 -1133.0 !REV/ 7.248E+03 2.477 1.971E+04 / IC5H12+OH<=>DC5H11+H2O 0.89+07 1.8 1431.0 !REV/ 1.185E+07 1.498 1.882E+04 / ! ! IC5H12+CH3<=>AC5H11+CH4 1.47E-01 3.9 6808.0 REV/ 1.764E-01 3.838 1.103E+04 / IC5H12+CH3<=>BC5H11+CH4 6.01E-10 6.4 893.0 REV/ 1.336E-12 7.086 9.096E+03 / IC5H12+CH3<=>CC5H11+CH4 2.70E+04 2.3 7287.0 REV/ 1.119E+03 2.660 1.397E+04 / IC5H12+CH3<=>DC5H11+CH4 .735E-01 3.9 6808.0 REV/ 8.796E-02 3.838 1.103E+04 / ! ! IC5H12+HO2<=>AC5H11+H2O2 4.080E+01 3.590 1.716E+04 !REV/ 5.035E+00 3.529 3.495E+03 / IC5H12+HO2<=>BC5H11+H2O2 6.504E+02 3.010 1.209E+04 !REV/ 9.170E-01 3.487 2.756E+03 / IC5H12+HO2<=>CC5H11+H2O2 6.320E+01 3.370 1.372E+04 !REV/ 5.341E-01 3.648 2.574E+03 / IC5H12+HO2<=>DC5H11+H2O2 2.040E+01 3.590 1.716E+04 !REV/ 2.518E+00 3.529 3.495E+03 / ! ! IC5H12+CH3O2<=>AC5H11+CH3O2H 4.080E+01 3.590 1.716E+04 REV/ 9.796E+01 3.084 1.900E+03 / IC5H12+CH3O2<=>BC5H11+CH3O2H 6.504E+02 3.010 1.209E+04 REV/ 1.784E+01 3.042 1.161E+03 / IC5H12+CH3O2<=>CC5H11+CH3O2H 6.320E+01 3.370 1.372E+04 REV/ 1.039E+01 3.203 9.790E+02 / IC5H12+CH3O2<=>DC5H11+CH3O2H 2.040E+01 3.590 1.716E+04 REV/ 4.898E+01 3.084 1.900E+03 / IC5H12+CH3O<=>AC5H11+CH3OH 3.200E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / IC5H12+CH3O<=>BC5H11+CH3OH 1.900E+10 0.000 2.800E+03 REV/ 1.000E+10 0.000 5.200E+03 / IC5H12+CH3O<=>CC5H11+CH3OH 1.100E+11 0.000 5.000E+03 REV/ 8.910E+09 0.000 7.200E+03 / IC5H12+CH3O<=>DC5H11+CH3OH 1.580E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / ! ! ! IC5H12+O2<=>AC5H11+HO2 4.200E+13 0.000 5.076E+04 REV/ 4.698E+10 0.286 4.510E+02 / IC5H12+O2<=>BC5H11+HO2 7.000E+12 0.000 4.600E+04 REV/ 8.945E+07 0.824 -2.100E+01 / IC5H12+O2<=>CC5H11+HO2 1.400E+13 0.000 4.816E+04 REV/ 1.072E+09 0.625 3.220E+02 / IC5H12+O2<=>DC5H11+HO2 2.100E+13 0.000 5.076E+04 REV/ 2.349E+10 0.286 4.510E+02 / ! ! IC5H12+C2H5<=>AC5H11+C2H6 1.000E+11 0.000 1.340E+04 REV/ 3.200E+11 0.000 1.230E+04 / IC5H12+C2H5<=>BC5H11+C2H6 1.000E+11 0.000 7.900E+03 REV/ 3.000E+11 0.000 2.100E+04 / IC5H12+C2H5<=>CC5H11+C2H6 5.000E+10 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / IC5H12+C2H5<=>DC5H11+C2H6 5.000E+10 0.000 1.340E+04 REV/ 3.240E+11 0.000 1.230E+04 / IC5H12+C2H3<=>AC5H11+C2H4 1.000E+12 0.000 1.800E+04 REV/ 2.600E+12 0.000 2.540E+04 / IC5H12+C2H3<=>BC5H11+C2H4 2.000E+11 0.000 1.430E+04 REV/ 2.500E+12 0.000 2.300E+04 / IC5H12+C2H3<=>CC5H11+C2H4 3.980E+11 0.000 1.680E+04 REV/ 2.000E+12 0.000 2.420E+04 / IC5H12+C2H3<=>DC5H11+C2H4 5.000E+11 0.000 1.800E+04 REV/ 2.510E+12 0.000 2.540E+04 / IC5H12+AC5H11<=>BC5H11+IC5H12 2.500E+10 0.000 7.900E+03 REV/ 1.500E+11 0.000 1.230E+04 / IC5H12+AC5H11<=>CC5H11+IC5H12 5.000E+10 0.000 1.040E+04 REV/ 1.500E+11 0.000 1.230E+04 / IC5H12+AC5H11<=>DC5H11+IC5H12 7.500E+10 0.000 1.230E+04 REV/ 1.500E+11 0.000 1.230E+04 / IC5H12+BC5H11<=>CC5H11+IC5H12 5.000E+10 0.000 1.040E+04 REV/ 2.500E+10 0.000 7.900E+03 / IC5H12+BC5H11<=>DC5H11+IC5H12 7.500E+10 0.000 1.230E+04 REV/ 2.500E+10 0.000 7.900E+03 / IC5H12+CC5H11<=>DC5H11+IC5H12 7.500E+10 0.000 1.230E+04 REV/ 5.000E+10 0.000 1.040E+04 / IC5H12+O2CHO<=>AC5H11+HO2CHO 5.400E+04 2.500 1.669E+04 REV/ 3.830E+05 1.938 3.976E+03 / IC5H12+O2CHO<=>BC5H11+HO2CHO 1.500E+04 2.500 1.226E+04 REV/ 1.215E+03 2.476 3.873E+03 / IC5H12+O2CHO<=>CC5H11+HO2CHO 4.900E+04 2.500 1.486E+04 REV/ 2.380E+04 2.277 4.669E+03 / IC5H12+O2CHO<=>DC5H11+HO2CHO 2.700E+04 2.500 1.669E+04 REV/ 1.915E+05 1.938 3.976E+03 / ! ! AC5H11<=>DC5H11 3.000E+11 0.000 2.110E+04 REV/ 3.000E+11 0.000 2.110E+04 / ! !AC5H11<=>C3H6+C2H5 2.907E+13 0.361 2.971E+04 !REV/ 1.420E+03 2.670 6.850E+03 / !AC5H11<=>C4H8-1+CH3 4.835E+11 0.850 3.080E+04 !REV/ 1.890E+03 2.670 6.850E+03 / !BC5H11<=>IC4H8+CH3 5.272E+10 1.192 3.022E+04 !REV/ 4.400E+04 2.480 6.130E+03 / !CC5H11<=>C4H8-2+CH3 5.276E+10 0.935 3.062E+04 !REV/ 1.890E+03 2.670 6.850E+03 / ! !DC5H11<=>C2H4+IC3H7 1.237E+14 0.076 2.896E+04 !REV/ 8.800E+03 2.480 6.130E+03 / ! C2H4+IC3H7=DC5H11 8.800E+03 2.480 6.130E+03 C3H6+C2H5=AC5H11 1.300E+03 2.500 8.520E+03 C4H8-1+CH3=AC5H11 1.300E+03 2.500 8.520E+03 IC4H8+CH3=BC5H11 6.090E+02 2.48 6.130E+03 C4H8-2+CH3=CC5H11 1.300E+03 2.500 8.520E+03 ! ! AC5H11<=>AC5H10+H 1.892E+13 0.194 3.422E+04 REV/ 6.250E+11 0.510 2.620E+03 / BC5H11<=>AC5H10+H 3.665E+11 0.732 3.715E+04 REV/ 1.060E+12 0.510 1.230E+03 / BC5H11<=>BC5H10+H 6.171E+11 0.487 3.558E+04 REV/ 6.250E+11 0.510 2.620E+03 / CC5H11<=>BC5H10+H 1.480E+12 0.288 3.378E+04 REV/ 2.500E+11 0.510 2.620E+03 / CC5H11<=>CC5H10+H 6.262E+11 0.557 3.815E+04 REV/ 6.250E+11 0.510 2.620E+03 / DC5H11<=>CC5H10+H 3.658E+12 0.218 3.563E+04 REV/ 2.500E+11 0.510 2.620E+03 / ! ! ! ! ! AC5H11+O2<=>AC5H10+HO2 2.000E-18 0.000 5.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / BC5H11+O2<=>AC5H10+HO2 2.000E-18 0.000 5.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / BC5H11+O2<=>BC5H10+HO2 2.000E-18 0.000 5.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / CC5H11+O2<=>BC5H10+HO2 2.000E-18 0.000 5.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / CC5H11+O2<=>CC5H10+HO2 2.000E-18 0.000 5.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / DC5H11+O2<=>CC5H10+HO2 2.000E-18 0.000 5.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / ! ! ! ! ! AC5H11+HO2<=>AC5H11O+OH 7.000E+12 0.000 -1.000E+03 REV/ 7.212E+14 -0.472 2.644E+04 / BC5H11+HO2<=>BC5H11O+OH 7.000E+12 0.000 -1.000E+03 REV/ 4.572E+18 -1.340 2.899E+04 / CC5H11+HO2<=>CC5H11O+OH 7.000E+12 0.000 -1.000E+03 REV/ 1.977E+17 -1.106 2.843E+04 / DC5H11+HO2<=>DC5H11O+OH 7.000E+12 0.000 -1.000E+03 REV/ 1.437E+15 -0.472 2.644E+04 / AC5H11+CH3O2<=>AC5H11O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 4.511E+13 -0.173 3.068E+04 / BC5H11+CH3O2<=>BC5H11O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 2.860E+17 -1.041 3.323E+04 / CC5H11+CH3O2<=>CC5H11O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 1.236E+16 -0.807 3.267E+04 / DC5H11+CH3O2<=>DC5H11O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 8.988E+13 -0.173 3.068E+04 / AC5H10<=>IC4H7+CH3 1.900E+20 -1.582 7.593E+04 REV/ 2.550E+13 -0.320 -1.310E+02 / AC5H10<=>C3H5-T+C2H5 8.922E+24 -2.409 1.005E+05 REV/ 1.000E+13 0.000 0.000E+00 / BC5H10<=>C4H72-2+CH3 1.217E+23 -1.926 1.014E+05 REV/ 1.000E+13 0.000 0.000E+00 / !BC5H10<=>IC4H7+CH3 2.610E+19 -1.017 7.902E+04 !REV/ 1.000E+13 0.000 0.000E+00 / CC5H10<=>C4H71-3+CH3 1.302E+21 -1.639 7.614E+04 REV/ 1.000E+13 0.000 0.000E+00 / AC5H10+OH<=>SC4H9+CH2O 2.000E+10 0.000 4.000E+03 REV/ 2.000E+13 0.000 2.000E+04 / BC5H10+OH<=>IC3H7+CH3CHO 2.000E+10 0.000 4.000E+03 REV/ 2.000E+13 0.000 2.000E+04 / CC5H10+OH<=>IC4H9+CH2O 2.000E+10 0.000 4.000E+03 REV/ 2.000E+13 0.000 2.000E+04 / AC5H10+O<=>SC4H9+HCO 7.230E+05 2.340 -1.050E+03 REV/ 2.000E+05 2.340 8.030E+04 / AC5H10+O<=>IC3H7+CH3CO 7.230E+05 2.340 -1.050E+03 REV/ 2.000E+05 2.340 8.030E+04 / AC5H10+O<=>IC4H9+HCO 7.230E+05 2.340 -1.050E+03 REV/ 2.000E+05 2.340 8.030E+04 / AC5H10+H<=>AC5H9-A2+H2 1.730E+05 2.500 2.492E+03 REV/ 6.952E+06 1.890 2.010E+04 / AC5H10+H<=>AC5H9-C+H2 3.376E+05 2.360 2.070E+02 REV/ 4.352E+06 2.100 2.033E+04 / AC5H10+H<=>AC5H9-D+H2 6.651E+05 2.540 6.756E+03 REV/ 3.040E+04 2.540 1.104E+04 / AC5H10+OH<=>AC5H9-A2+H2O 3.120E+06 2.000 -2.980E+02 REV/ 5.428E+08 1.390 3.247E+04 / AC5H10+OH<=>AC5H9-C+H2O 2.764E+04 2.640 -1.919E+03 REV/ 1.543E+06 2.380 3.336E+04 / AC5H10+OH<=>AC5H9-D+H2O 5.270E+09 0.970 1.586E+03 REV/ 1.043E+09 0.970 2.102E+04 / AC5H10+CH3<=>AC5H9-A2+CH4 2.210E+00 3.500 5.675E+03 REV/ 2.320E+03 2.890 2.377E+04 / AC5H10+CH3<=>AC5H9-C+CH4 3.690E+00 3.310 4.002E+03 REV/ 1.243E+03 3.050 2.460E+04 / AC5H10+CH3<=>AC5H9-D+CH4 4.521E-01 3.650 7.154E+03 REV/ 5.398E-01 3.650 1.191E+04 / AC5H10+HO2<=>AC5H9-A2+H2O2 9.639E+03 2.600 1.391E+04 REV/ 9.955E+06 1.660 1.521E+04 / AC5H10+HO2<=>AC5H9-C+H2O2 4.820E+03 2.550 1.053E+04 REV/ 1.597E+06 1.960 1.434E+04 / AC5H10+HO2<=>AC5H9-D+H2O2 2.380E+04 2.550 1.649E+04 REV/ 2.796E+04 2.220 4.466E+03 / AC5H10+CH3O2<=>AC5H9-A2+CH3O2H 9.639E+03 2.600 1.391E+04 REV/ 2.073E+07 1.490 1.219E+04 / AC5H10+CH3O2<=>AC5H9-C+CH3O2H 4.820E+03 2.550 1.053E+04 REV/ 3.326E+06 1.790 1.132E+04 / AC5H10+CH3O2<=>AC5H9-D+CH3O2H 2.380E+04 2.550 1.649E+04 REV/ 5.822E+04 2.040 1.446E+03 / AC5H10+CH3O<=>AC5H9-A2+CH3OH 9.000E+01 2.950 1.199E+04 REV/ 1.744E+03 2.370 2.787E+04 / AC5H10+CH3O<=>AC5H9-C+CH3OH 4.000E+01 2.900 8.609E+03 REV/ 2.486E+02 2.670 2.700E+04 / AC5H10+CH3O<=>AC5H9-D+CH3OH 2.170E+11 0.000 6.458E+03 REV/ 4.782E+09 0.020 9.008E+03 / BC5H10+H<=>AC5H9-C+H2 3.460E+05 2.500 2.492E+03 REV/ 1.274E+07 2.000 1.965E+04 / BC5H10+H<=>CC5H9-B+H2 1.730E+05 2.500 2.492E+03 REV/ 7.021E+06 2.170 2.040E+04 / BC5H10+OH<=>AC5H9-C+H2O 6.240E+06 2.000 -2.980E+02 REV/ 9.945E+08 1.500 3.202E+04 / BC5H10+OH<=>CC5H9-B+H2O 3.120E+06 2.000 -2.980E+02 REV/ 5.482E+08 1.670 3.277E+04 / BC5H10+CH3<=>AC5H9-C+CH4 4.420E+00 3.500 5.675E+03 REV/ 4.250E+03 3.000 2.332E+04 / BC5H10+CH3<=>CC5H9-B+CH4 2.210E+00 3.500 5.675E+03 REV/ 2.343E+03 3.170 2.406E+04 / BC5H10+HO2<=>AC5H9-C+H2O2 1.928E+04 2.600 1.391E+04 REV/ 1.824E+07 1.770 1.476E+04 / BC5H10+HO2<=>CC5H9-B+H2O2 9.639E+03 2.600 1.391E+04 REV/ 1.005E+07 1.940 1.551E+04 / BC5H10+CH3O2<=>AC5H9-C+CH3O2H 1.928E+04 2.600 1.391E+04 REV/ 3.798E+07 1.590 1.174E+04 / BC5H10+CH3O2<=>CC5H9-B+CH3O2H 9.639E+03 2.600 1.391E+04 REV/ 2.094E+07 1.770 1.249E+04 / BC5H10+CH3O<=>AC5H9-C+CH3OH 1.800E+02 2.950 1.199E+04 REV/ 3.194E+03 2.470 2.742E+04 / BC5H10+CH3O<=>CC5H9-B+CH3OH 9.000E+01 2.950 1.199E+04 REV/ 1.761E+03 2.640 2.817E+04 / CC5H10+H<=>CC5H9-A+H2 1.330E+06 2.540 6.756E+03 REV/ 6.153E+04 2.540 1.103E+04 / CC5H10+H<=>CC5H9-B+H2 2.650E+06 2.200 0.000E+00 REV/ 1.821E+07 2.140 2.228E+04 / CC5H10+OH<=>CC5H9-A+H2O 1.054E+10 0.970 1.586E+03 REV/ 2.111E+09 0.970 2.102E+04 / CC5H10+OH<=>CC5H9-B+H2O 6.140E+02 3.200 -3.500E+03 REV/ 1.827E+04 3.140 3.394E+04 / CC5H10+CH3<=>CC5H9-A+CH4 9.042E-01 3.650 7.154E+03 REV/ 1.093E+00 3.650 1.191E+04 / CC5H10+CH3<=>CC5H9-B+CH4 4.613E+00 3.100 2.330E+03 REV/ 8.280E+02 3.040 2.509E+04 / CC5H10+HO2<=>CC5H9-A+H2O2 4.760E+04 2.550 1.649E+04 REV/ 5.660E+04 2.220 4.461E+03 / CC5H10+HO2<=>CC5H9-B+H2O2 1.810E+03 2.500 7.154E+03 REV/ 3.196E+05 2.110 1.313E+04 / CC5H10+CH3O2<=>CC5H9-A+CH3O2H 4.760E+04 2.550 1.649E+04 REV/ 1.179E+05 2.040 1.441E+03 / CC5H10+CH3O2<=>CC5H9-B+CH3O2H 1.810E+03 2.500 7.154E+03 REV/ 6.656E+05 1.930 1.011E+04 / CC5H10+CH3O<=>CC5H9-A+CH3OH 4.340E+11 0.000 6.458E+03 REV/ 9.680E+09 0.020 9.003E+03 / CC5H10+CH3O<=>CC5H9-B+CH3OH 1.000E+01 2.850 5.231E+03 REV/ 3.313E+01 2.810 2.579E+04 / AC5H9-A2+HO2<=>AC5H9O-A2+OH 9.640E+12 0.000 0.000E+00 REV/ 2.747E+13 -0.160 1.325E+04 / AC5H9-A2+CH3O2<=>AC5H9O-A2+CH3O 9.640E+12 0.000 0.000E+00 REV/ 2.683E+15 -0.740 1.801E+04 / AC5H9-A2+C2H5O2<=>AC5H9O-A2+C2H5O 9.640E+12 0.000 0.000E+00 REV/ 1.756E+12 0.180 1.586E+04 / AC5H9-C+HO2<=>AC5H9O-C+OH 9.640E+12 0.000 0.000E+00 REV/ 2.731E+15 -0.960 1.562E+04 / AC5H9-C+CH3O2<=>AC5H9O-C+CH3O 9.640E+12 0.000 0.000E+00 REV/ 2.668E+17 -1.530 2.038E+04 / AC5H9-C+C2H5O2<=>AC5H9O-C+C2H5O 9.640E+12 0.000 0.000E+00 REV/ 1.746E+14 -0.610 1.822E+04 / AC5H9-D<=>AC5H9-A2 1.113E+12 0.000 3.170E+04 REV/ 9.785E+14 -0.610 4.503E+04 / CC5H9-B+HO2<=>CC5H9O-B+OH 9.640E+12 0.000 0.000E+00 REV/ 2.939E+15 -1.020 1.687E+04 / CC5H9-B+CH3O2<=>CC5H9O-B+CH3O 9.640E+12 0.000 0.000E+00 REV/ 2.871E+17 -1.590 2.164E+04 / CC5H9-B+C2H5O2<=>CC5H9O-B+C2H5O 9.640E+12 0.000 0.000E+00 REV/ 1.879E+14 -0.670 1.948E+04 / AC5H9O-A2<=>C4H71-2+CH2O 9.210E+17 -1.430 3.033E+04 REV/ 1.000E+11 0.000 1.190E+04 / AC5H9O-C<=>CH3CHO+C3H5-T 3.231E+22 -2.630 3.031E+04 REV/ 1.000E+11 0.000 1.190E+04 / CC5H9O-B<=>CH3COCH3+C2H3 7.813E+13 -0.250 2.233E+04 REV/ 1.000E+11 0.000 1.190E+04 / ! ! AC5H11+O2=AC5H11O2 4.520E+12 0.000 0.000E+00 !MM ! BC5H11O2<=>BC5H11+O2 3.224E+24 -2.470 3.782E+04 REV/ 1.410E+13 0.000 0.000E+00 / CC5H11O2<=>CC5H11+O2 4.061E+22 -2.215 3.831E+04 REV/ 7.540E+12 0.000 0.000E+00 / DC5H11O2<=>DC5H11+O2 1.944E+20 -1.594 3.604E+04 REV/ 4.520E+12 0.000 0.000E+00 / ! AC5H11O2+IC5H12<=>AC5H11O2H+AC5H11 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / BC5H11O2+IC5H12<=>BC5H11O2H+AC5H11 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / CC5H11O2+IC5H12<=>CC5H11O2H+AC5H11 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / DC5H11O2+IC5H12<=>DC5H11O2H+AC5H11 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / AC5H11O2+IC5H12<=>AC5H11O2H+BC5H11 2.016E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / BC5H11O2+IC5H12<=>BC5H11O2H+BC5H11 2.016E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / CC5H11O2+IC5H12<=>CC5H11O2H+BC5H11 2.016E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / DC5H11O2+IC5H12<=>DC5H11O2H+BC5H11 2.016E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / AC5H11O2+IC5H12<=>AC5H11O2H+CC5H11 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / BC5H11O2+IC5H12<=>BC5H11O2H+CC5H11 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / CC5H11O2+IC5H12<=>CC5H11O2H+CC5H11 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / DC5H11O2+IC5H12<=>DC5H11O2H+CC5H11 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / AC5H11O2+IC5H12<=>AC5H11O2H+DC5H11 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / BC5H11O2+IC5H12<=>BC5H11O2H+DC5H11 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / CC5H11O2+IC5H12<=>CC5H11O2H+DC5H11 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / DC5H11O2+IC5H12<=>DC5H11O2H+DC5H11 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / AC5H11+AC5H11O2<=>AC5H11O+AC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 2.519E+13 -0.142 3.016E+04 / AC5H11+BC5H11O2<=>AC5H11O+BC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 1.507E+13 -0.134 3.094E+04 / AC5H11+CC5H11O2<=>AC5H11O+CC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 2.766E+13 -0.155 2.988E+04 / AC5H11+DC5H11O2<=>AC5H11O+DC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 2.518E+13 -0.142 3.016E+04 / BC5H11+AC5H11O2<=>BC5H11O+AC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 1.597E+17 -1.010 3.272E+04 / BC5H11+BC5H11O2<=>BC5H11O+BC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 9.552E+16 -1.002 3.350E+04 / BC5H11+CC5H11O2<=>BC5H11O+CC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 1.753E+17 -1.023 3.244E+04 / BC5H11+DC5H11O2<=>BC5H11O+DC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 1.596E+17 -1.010 3.272E+04 / CC5H11+AC5H11O2<=>CC5H11O+AC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 6.903E+15 -0.776 3.215E+04 / CC5H11+BC5H11O2<=>CC5H11O+BC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 4.130E+15 -0.768 3.293E+04 / CC5H11+CC5H11O2<=>CC5H11O+CC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 7.580E+15 -0.789 3.187E+04 / CC5H11+DC5H11O2<=>CC5H11O+DC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 6.901E+15 -0.776 3.215E+04 / DC5H11+AC5H11O2<=>DC5H11O+AC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 5.019E+13 -0.142 3.016E+04 / DC5H11+BC5H11O2<=>DC5H11O+BC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 3.002E+13 -0.134 3.094E+04 / DC5H11+CC5H11O2<=>DC5H11O+CC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 5.511E+13 -0.155 2.988E+04 / DC5H11+DC5H11O2<=>DC5H11O+DC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 5.017E+13 -0.142 3.016E+04 / AC5H11O2+HO2<=>AC5H11O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.845E+13 -0.795 3.362E+04 / AC5H11O2+H2O2<=>AC5H11O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / AC5H11O2+AC5H11O2<=>O2+AC5H11O+AC5H11O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC5H11O2+BC5H11O2<=>O2+AC5H11O+BC5H11O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC5H11O2+CC5H11O2<=>O2+AC5H11O+CC5H11O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC5H11O2+DC5H11O2<=>O2+AC5H11O+DC5H11O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC5H11O2+CH3O2<=>AC5H11O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC5H11O2+HO2<=>BC5H11O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.777E+13 -0.792 3.361E+04 / BC5H11O2+H2O2<=>BC5H11O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / BC5H11O2+BC5H11O2<=>O2+BC5H11O+BC5H11O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC5H11O2+CC5H11O2<=>O2+BC5H11O+CC5H11O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC5H11O2+DC5H11O2<=>O2+BC5H11O+DC5H11O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC5H11O2+CH3O2<=>BC5H11O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC5H11O2+HO2<=>CC5H11O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.367E+13 -0.812 3.363E+04 / CC5H11O2+H2O2<=>CC5H11O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / CC5H11O2+CC5H11O2<=>O2+CC5H11O+CC5H11O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC5H11O2+DC5H11O2<=>O2+CC5H11O+DC5H11O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC5H11O2+CH3O2<=>CC5H11O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / DC5H11O2+HO2<=>DC5H11O2H+O2 1.750E+10 -1.610 -3.275E+03 REV/ 3.844E+13 -2.405 3.362E+04 / DC5H11O2+H2O2<=>DC5H11O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / DC5H11O2+DC5H11O2<=>O2+DC5H11O+DC5H11O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / DC5H11O2+CH3O2<=>DC5H11O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC5H11O2H<=>AC5H11O+OH 1.500E+16 0.000 4.250E+04 REV/ 3.260E+07 1.918 -3.002E+03 / BC5H11O2H<=>BC5H11O+OH 5.950E+15 0.000 4.254E+04 REV/ 7.875E+06 1.923 -2.172E+03 / CC5H11O2H<=>CC5H11O+OH 9.450E+15 0.000 4.160E+04 REV/ 1.985E+07 1.922 -4.192E+03 / DC5H11O2H<=>DC5H11O+OH 1.500E+16 0.000 4.250E+04 REV/ 3.260E+07 1.918 -3.002E+03 / AC5H11O<=>CH2O+SC4H9 2.417E+22 -2.639 2.475E+04 REV/ 6.250E+10 0.000 1.190E+04 / BC5H11O<=>C2H5+CH3COCH3 1.429E+24 -3.012 1.805E+04 REV/ 8.500E+10 0.000 1.190E+04 / CC5H11O<=>CH3CHO+IC3H7 8.732E+23 -3.014 1.937E+04 REV/ 7.500E+10 0.000 1.190E+04 / DC5H11O<=>CH2O+IC4H9 2.613E+20 -2.178 2.512E+04 REV/ 6.250E+10 0.000 1.190E+04 / ! ! AC5H11O2<=>AC5H10OOH-A 3.750E+10 0.000 2.400E+04 !REV/ 9.090E+10 -0.509 8.950E+03 / AC5H11O2<=>AC5H10OOH-B 1.000E+11 0.000 2.370E+04 !REV/ 2.509E+06 0.781 1.078E+04 / AC5H11O2<=>AC5H10OOH-C 2.500E+10 0.000 2.045E+04 !REV/ 2.888E+09 -0.121 7.860E+03 / AC5H11O2<=>AC5H10OOH-D 4.688E+09 0.000 2.235E+04 !!?? !REV/ 1.136E+10 -0.509 6.900E+03 / BC5H11O2<=>BC5H10OOH-A 6.000E+11 0.000 2.900E+04 !REV/ 1.335E+12 -0.496 1.393E+04 / BC5H11O2<=>BC5H10OOH-C 2.000E+11 0.000 2.645E+04 !REV/ 2.991E+10 -0.155 1.389E+04 / BC5H11O2<=>BC5H10OOH-D 3.750E+10 0.000 2.400E+04 !REV/ 8.345E+10 -0.496 8.930E+03 / CC5H11O2<=>CC5H10OOH-A 7.500E+10 0.000 2.400E+04 !REV/ 1.958E+11 -0.518 8.950E+03 / CC5H11O2<=>CC5H10OOH-B 1.000E+11 0.000 2.370E+04 !REV/ 5.577E+09 0.022 1.294E+04 / CC5H11O2<=>CC5H10OOH-D 3.000E+11 0.000 2.900E+04 !REV/ 7.834E+11 -0.518 1.395E+04 / DC5H11O2<=>DC5H10OOH-A 9.376E+09 0.000 2.235E+04 !!?? !REV/ 3.417E+10 -0.509 6.900E+03 / DC5H11O2<=>DC5H10OOH-B 1.250E+10 0.000 1.870E+04 !REV/ 7.046E+08 0.024 7.970E+03 / DC5H11O2<=>DC5H10OOH-C 2.000E+11 0.000 2.645E+04 !REV/ 2.309E+10 -0.121 1.386E+04 / ! ! ! AC5H11O2<=>AC5H10+HO2 4.53E+35 -7.2 41490.0 !REV/ 1.453E+27 -5.382 2.072E+04 / BC5H11O2<=>AC5H10+HO2 1.02E+43 -9.4 43490.0 !REV/ 2.690E+32 -7.234 1.662E+04 / BC5H11O2<=>BC5H10+HO2 .500E+39 -8.1 42490.0 !REV/ 4.683E+27 -5.689 1.858E+04 / CC5H11O2<=>BC5H10+HO2 4.53E+35 -7.2 41490.0 !REV/ 2.978E+25 -4.855 1.889E+04 / CC5H11O2<=>CC5H10+HO2 .501E+43 -9.4 42490.0 !REV/ 1.971E+33 -7.314 1.652E+04 / DC5H11O2<=>CC5H10+HO2 .50E+39 -8.1 41490.0 !REV/ 1.680E+30 -6.296 2.031E+04 / ! ! !AC5H11O2<=>AC5H10+HO2 8.53E+35 -7.2 41490.0 !REV/ 1.453E+27 -5.382 2.072E+04 / !BC5H11O2<=>AC5H10+HO2 2.02E+43 -9.4 43490.0 !REV/ 2.690E+32 -7.234 1.662E+04 / !BC5H11O2<=>BC5H10+HO2 1.00E+39 -8.1 42490.0 !REV/ 4.683E+27 -5.689 1.858E+04 / !CC5H11O2<=>BC5H10+HO2 8.53E+35 -7.2 41490.0 !REV/ 2.978E+25 -4.855 1.889E+04 / !CC5H11O2<=>CC5H10+HO2 1.01E+43 -9.4 42490.0 !REV/ 1.971E+33 -7.314 1.652E+04 / !DC5H11O2<=>CC5H10+HO2 1.00E+39 -8.1 41490.0 !REV/ 1.680E+30 -6.296 2.031E+04 / ! ! AC5H10OOH-B<=>A-BC5H10O+OH 4.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC5H10OOH-A<=>A-AC5H10O+OH 5.000E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC5H10OOH-C<=>A-CC5H10O+OH 5.000E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC5H10OOH-D<=>A-DC5H10O+OH 6.250E+09 0.000 6.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC5H10OOH-A<=>A-BC5H10O+OH 4.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC5H10OOH-C<=>B-CC5H10O+OH 4.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC5H10OOH-D<=>B-DC5H10O+OH 5.000E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC5H10OOH-B<=>B-CC5H10O+OH 4.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC5H10OOH-D<=>C-DC5H10O+OH 4.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC5H10OOH-A<=>A-CC5H10O+OH 5.000E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC5H10OOH-C<=>C-DC5H10O+OH 4.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC5H10OOH-B<=>B-DC5H10O+OH 5.000E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC5H10OOH-A<=>A-DC5H10O+OH 6.250E+09 0.000 6.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / ! ! !AC5H10OOH-B<=>A-BC5H10O+OH 1.20E+12 0.0 22000.0 !REV/ 0.000E+00 0.000 0.000E+00 / !AC5H10OOH-A<=>A-AC5H10O+OH 3.00E+11 0.0 14250.0 !REV/ 0.000E+00 0.000 0.000E+00 / !AC5H10OOH-C<=>A-CC5H10O+OH 3.00E+11 0.0 14250.0 !REV/ 0.000E+00 0.000 0.000E+00 / !AC5H10OOH-D<=>A-DC5H10O+OH 2.74E+10 0.0 7000.0 !REV/ 0.000E+00 0.000 0.000E+00 / !BC5H10OOH-A<=>A-BC5H10O+OH 1.20E+12 0.0 22000.0 !REV/ 0.000E+00 0.000 0.000E+00 / !BC5H10OOH-C<=>B-CC5H10O+OH 1.20E+12 0.0 22000.0 !REV/ 0.000E+00 0.000 0.000E+00 / !BC5H10OOH-D<=>B-DC5H10O+OH 3.00E+11 0.0 14250.0 !REV/ 0.000E+00 0.000 0.000E+00 / !CC5H10OOH-B<=>B-CC5H10O+OH 1.20E+12 0.0 22000.0 !REV/ 0.000E+00 0.000 0.000E+00 / !CC5H10OOH-D<=>C-DC5H10O+OH 1.20E+12 0.0 22000.0 !REV/ 0.000E+00 0.000 0.000E+00 / !CC5H10OOH-A<=>A-CC5H10O+OH 3.00E+11 0.0 14250.0 !REV/ 0.000E+00 0.000 0.000E+00 / !DC5H10OOH-C<=>C-DC5H10O+OH 1.20E+12 0.0 22000.0 !REV/ 0.000E+00 0.000 0.000E+00 / !DC5H10OOH-B<=>B-DC5H10O+OH 3.00E+11 0.0 14250.0 !REV/ 0.000E+00 0.000 0.000E+00 / !DC5H10OOH-A<=>A-DC5H10O+OH 2.74E+10 0.0 7000.0 !REV/ 0.000E+00 0.000 0.000E+00 / ! ! ! ! AC5H10+HO2=AC5H10OOH-B 1.00E+11 0.0 12900.0 !REV/ 1.000E+11 0.000 1.100E+04 / AC5H10+HO2=BC5H10OOH-A 1.00E+11 0.0 12900.0 !REV/ 1.000E+11 0.000 1.175E+04 / BC5H10+HO2=BC5H10OOH-C 1.00E+11 0.0 12900.0 !REV/ 1.000E+11 0.000 1.175E+04 / BC5H10+HO2=CC5H10OOH-B 1.00E+11 0.0 12900.0 !REV/ 1.000E+11 0.000 1.175E+04 / CC5H10+HO2=CC5H10OOH-D 2.70E+03 2.5 10500.0 !REV/ 1.000E+11 0.000 1.175E+04 / CC5H10+HO2=DC5H10OOH-C 2.50E+03 2.5 11200.0 !REV/ 1.000E+11 0.000 1.100E+04 / ! ! ! AC5H10OOH-C<=>OH+CH2O+C4H8-2 2.719E+14 -0.480 2.903E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC5H10OOH-A<=>OH+CH2O+C4H8-1 4.065E+15 -0.650 2.939E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC5H10OOH-D<=>OH+CH3COCH3+C2H4 1.182E+20 -2.060 2.421E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC5H10OOH-A<=>OH+CH3CHO+C3H6 8.216E+19 -1.880 2.647E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC5H10OOH-B<=>OH+CH2O+IC4H8 7.478E+11 -0.670 3.078E+04 REV/ 0.000E+00 0.000 0.000E+00 / ! ! AC5H10OOH-A+O2=AC5H10OOH-AO2 4.520E+12 0.000 0.000E+00 AC5H10OOH-BO2<=>AC5H10OOH-B+O2 4.734E+27 -3.238 3.964E+04 REV/ 1.410E+13 0.000 0.000E+00 / AC5H10OOH-CO2<=>AC5H10OOH-C+O2 1.374E+23 -2.264 3.799E+04 REV/ 7.540E+12 0.000 0.000E+00 / AC5H10OOH-DO2<=>AC5H10OOH-D+O2 3.136E+20 -1.639 3.570E+04 REV/ 4.520E+12 0.000 0.000E+00 / BC5H10OOH-A+O2=BC5H10OOH-AO2 4.520E+12 0.000 0.000E+00 BC5H10OOH-CO2<=>BC5H10OOH-C+O2 4.417E+22 -2.201 3.793E+04 REV/ 7.540E+12 0.000 0.000E+00 / BC5H10OOH-DO2<=>BC5H10OOH-D+O2 2.816E+20 -1.624 3.569E+04 REV/ 4.520E+12 0.000 0.000E+00 / CC5H10OOH-A+O2=CC5H10OOH-AO2 4.520E+12 0.000 0.000E+00 CC5H10OOH-BO2<=>CC5H10OOH-B+O2 1.568E+24 -2.434 3.744E+04 REV/ 1.410E+13 0.000 0.000E+00 / CC5H10OOH-DO2<=>CC5H10OOH-D+O2 2.132E+20 -1.584 3.566E+04 REV/ 4.520E+12 0.000 0.000E+00 / DC5H10OOH-A+O2=DC5H10OOH-AO2 4.520E+12 0.000 0.000E+00 DC5H10OOH-BO2<=>DC5H10OOH-B+O2 2.107E+24 -2.481 3.745E+04 REV/ 1.410E+13 0.000 0.000E+00 / DC5H10OOH-CO2<=>DC5H10OOH-C+O2 6.900E+22 -2.264 3.799E+04 REV/ 7.540E+12 0.000 0.000E+00 / ! ! AC5H10OOH-AO2<=>IC5KETAA+OH 2.500E+10 0.000 2.100E+04 !REV/ 1.085E+03 1.443 4.443E+04 / AC5H10OOH-BO2<=>IC5KETAB+OH 2.000E+11 0.000 2.600E+04 !REV/ 9.214E+04 1.245 4.873E+04 / AC5H10OOH-CO2<=>IC5KETAC+OH 2.500E+10 0.000 2.100E+04 !REV/ 1.467E+03 1.400 4.446E+04 / AC5H10OOH-DO2<=>IC5KETAD+OH 3.125E+09 0.000 1.935E+04 !! !REV/ 2.703E+02 1.443 4.238E+04 / CC5H10OOH-AO2<=>IC5KETCA+OH 1.250E+10 0.000 1.745E+04 !REV/ 6.798E+01 1.818 4.359E+04 / CC5H10OOH-BO2<=>IC5KETCB+OH 1.000E+11 0.000 2.345E+04 !REV/ 7.501E+03 1.581 4.893E+04 / CC5H10OOH-DO2<=>IC5KETCD+OH 1.000E+11 0.000 2.345E+04 !REV/ 5.039E+02 1.802 4.973E+04 / DC5H10OOH-AO2<=>IC5KETDA+OH 3.125E+09 0.000 1.935E+04 !! !REV/ 1.599E+02 1.504 4.268E+04 / DC5H10OOH-BO2<=>IC5KETDB+OH 2.500E+10 0.000 2.100E+04 !REV/ 1.358E+03 1.496 4.473E+04 / DC5H10OOH-CO2<=>IC5KETDC+OH 2.000E+11 0.000 2.600E+04 !REV/ 2.713E+04 1.347 4.891E+04 / ! ! ! ! IC5KETAA<=>CH2O+C3H6CHO-3+OH 1.00E+16 0.0 39000.0 REV/ 0.000E+00 0.000 0.000E+00 / IC5KETAB<=>C2H5COCH3+HCO+OH 1.00E+16 0.0 39000.0 REV/ 0.000E+00 0.000 0.000E+00 / IC5KETAC<=>CH3CHO+CH3CHCHO+OH 1.00E+16 0.0 39000.0 REV/ 0.000E+00 0.000 0.000E+00 / IC5KETAD<=>CH2O+IC3H6CHO+OH 1.00E+16 0.0 39000.0 REV/ 0.000E+00 0.000 0.000E+00 / IC5KETCA<=>CH2O+CH3CHCOCH3+OH 1.00E+16 0.0 39000.0 REV/ 0.000E+00 0.000 0.000E+00 / IC5KETCB<=>CH3COCH3+CH3CO+OH 1.00E+16 0.0 39000.0 REV/ 0.000E+00 0.000 0.000E+00 / IC5KETCD<=>CH2O+IC3H7CO+OH 1.00E+16 0.0 39000.0 REV/ 0.000E+00 0.000 0.000E+00 / IC5KETDA<=>CH2O+C3H6CHO-2+OH 1.00E+16 0.0 39000.0 REV/ 0.000E+00 0.000 0.000E+00 / IC5KETDB<=>CH3COCH3+CH2CHO+OH 1.00E+16 0.0 39000.0 REV/ 0.000E+00 0.000 0.000E+00 / IC5KETDC<=>IC3H7CHO+HCO+OH 1.00E+16 0.0 39000.0 REV/ 0.000E+00 0.000 0.000E+00 / ! ! ! ! A-AC5H10O+OH<=>CH2O+C4H71-2+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-BC5H10O+OH<=>IC3H5CHO+CH3+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-CC5H10O+OH<=>C3H6+CH3CO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-DC5H10O+OH<=>C3H6+CH2CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / B-CC5H10O+OH<=>IC3H5COCH3+H+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / B-DC5H10O+OH<=>IC4H8+HCO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C-DC5H10O+OH<=>CH2CO+IC3H7+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-AC5H10O+OH<=>C2H3CHO+C2H5+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-BC5H10O+OH<=>CH2O+C4H72-2+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-CC5H10O+OH<=>C3H5-T+CH3CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-DC5H10O+OH<=>CH3CHCHO+C2H4+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / B-CC5H10O+OH<=>IC3H5CHO+CH3+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / B-DC5H10O+OH<=>CH3COCH3+C2H3+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C-DC5H10O+OH<=>SC3H5CHO+CH3+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-AC5H10O+HO2<=>CH2O+C4H71-2+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-BC5H10O+HO2<=>IC3H5CHO+CH3+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-CC5H10O+HO2<=>C3H6+CH3CO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-DC5H10O+HO2<=>C3H6+CH2CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / B-CC5H10O+HO2<=>IC3H5COCH3+H+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / B-DC5H10O+HO2<=>IC4H8+HCO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C-DC5H10O+HO2<=>CH2CO+IC3H7+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-AC5H10O+HO2<=>C2H3CHO+C2H5+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-BC5H10O+HO2<=>CH2O+C4H72-2+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-CC5H10O+HO2<=>C3H5-T+CH3CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-DC5H10O+HO2<=>CH3CHCHO+C2H4+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / B-CC5H10O+HO2<=>IC3H5CHO+CH3+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / B-DC5H10O+HO2<=>CH3COCH3+C2H3+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C-DC5H10O+HO2<=>SC3H5CHO+CH3+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC5H10OH<=>AC5H10+OH 7.849E+13 -0.320 2.818E+04 REV/ 1.000E+12 0.000 -1.042E+03 / AO2C5H10OH<=>AC5H10OH+O2 2.316E+22 -2.160 3.713E+04 REV/ 2.000E+12 0.000 0.000E+00 / AO2C5H10OH<=>C2H5COCH3+CH2O+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC5H10OH<=>BC5H10+OH 1.088E+16 -0.900 2.968E+04 REV/ 1.000E+12 0.000 -1.042E+03 / BO2C5H10OH<=>BC5H10OH+O2 1.027E+22 -2.140 3.711E+04 REV/ 2.000E+12 0.000 0.000E+00 / BO2C5H10OH<=>CH3COCH3+CH3CHO+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC5H10OH<=>CC5H10+OH 1.156E+15 -0.630 2.790E+04 REV/ 1.000E+12 0.000 -1.042E+03 / CO2C5H10OH<=>CC5H10OH+O2 8.044E+20 -1.800 3.764E+04 REV/ 2.000E+12 0.000 0.000E+00 / CO2C5H10OH<=>IC3H7CHO+CH2O+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / CH3CHCHO<=>C2H3CHO+H 3.515E+15 -0.510 4.106E+04 REV/ 6.500E+12 0.000 2.900E+03 / CH3CHCHO<=>CH3CHCO+H 1.135E+16 -0.660 4.031E+04 REV/ 5.000E+12 0.000 1.200E+03 / CH3CHCHO+H2<=>C2H5CHO+H 2.160E+05 2.380 1.899E+04 REV/ 4.309E+04 2.630 5.265E+03 / IC3H5COCH3<=>IC3H5CO+CH3 2.200E+17 -0.510 7.522E+04 REV/ 9.640E+12 0.000 0.000E+00 / IC3H5COCH3<=>C3H5-T+CH3CO 6.070E+24 -2.210 9.696E+04 REV/ 9.640E+12 0.000 0.000E+00 / IC3H5COCH3+OH<=>IC3H5COCH2+H2O 5.100E+11 0.000 1.192E+03 REV/ 6.436E+13 -0.700 2.766E+04 / IC3H5COCH3+O<=>IC3H5COCH2+OH 5.000E+12 0.000 5.962E+03 REV/ 6.401E+13 -0.700 1.518E+04 / IC3H5COCH3+H<=>IC3H5COCH2+H2 9.300E+12 0.000 6.357E+03 REV/ 2.711E+14 -0.700 1.767E+04 / IC3H5COCH3+CH3<=>IC3H5COCH2+CH4 1.620E+11 0.000 9.630E+03 REV/ 1.234E+14 -0.700 2.142E+04 / IC3H5COCH3+HO2<=>IC3H5COCH2+H2O2 8.500E+12 0.000 2.046E+04 REV/ 1.000E+11 0.000 8.000E+03 / IC3H5COCH3+O2<=>IC3H5COCH2+HO2 6.000E+13 0.000 4.600E+04 REV/ 2.000E+12 0.000 2.000E+03 / IC3H5COCH2<=>C3H5-T+CH2CO 1.000E+14 0.000 3.100E+04 REV/ 1.000E+11 0.000 6.000E+03 / IC3H5COCH3+OH<=>AC3H4COCH3+H2O 3.120E+06 2.000 -2.980E+02 REV/ 2.679E+08 1.390 3.246E+04 / IC3H5COCH3+O<=>AC3H4COCH3+OH 6.030E+10 0.700 7.633E+03 REV/ 5.252E+11 0.090 2.314E+04 / IC3H5COCH3+H<=>AC3H4COCH3+H2 1.730E+05 2.500 2.492E+03 REV/ 3.431E+06 1.890 2.009E+04 / IC3H5COCH3+CH3<=>AC3H4COCH3+CH4 2.210E+00 3.500 5.675E+03 REV/ 1.145E+03 2.890 2.376E+04 / IC3H5COCH3+HO2<=>AC3H4COCH3+H2O2 9.640E+03 2.600 1.391E+04 REV/ 4.913E+06 1.660 1.520E+04 / IC3H5COCH3+O2<=>AC3H4COCH3+HO2 6.030E+13 0.000 4.759E+04 REV/ 2.172E+13 -0.280 7.712E+03 / AC3H4COCH3<=>C3H4-A+CH3CO 1.400E+13 0.000 6.000E+04 REV/ 2.684E+00 2.930 1.230E+04 / ! ! ! ! ! IC6H14<=>IC4H9+C2H5 5.286E+23 -2.181 8.867E+04 REV/ 4.000E+12 0.000 -5.960E+02 / IC6H14<=>IC3H7+NC3H7 3.475E+25 -2.563 8.815E+04 REV/ 4.000E+12 0.000 -5.960E+02 / IC6H14<=>DC5H11+CH3 1.298E+22 -1.769 8.966E+04 REV/ 4.000E+12 0.000 -5.960E+02 / IC6H14<=>C5H11-2+CH3 1.402E+19 -0.729 8.710E+04 REV/ 4.000E+12 0.000 -5.960E+02 / IC6H14<=>AC6H13+H 6.786E+16 -0.358 1.012E+05 REV/ 3.610E+13 0.000 0.000E+00 / IC6H14<=>BC6H13+H 3.679E+18 -0.926 9.672E+04 REV/ 3.610E+13 0.000 0.000E+00 / IC6H14<=>CC6H13+H 1.005E+18 -0.698 9.870E+04 REV/ 3.610E+13 0.000 0.000E+00 / IC6H14<=>DC6H13+H 1.005E+18 -0.698 9.870E+04 REV/ 3.610E+13 0.000 0.000E+00 / IC6H14<=>EC6H13+H 6.786E+16 -0.358 1.012E+05 REV/ 3.610E+13 0.000 0.000E+00 / IC6H14+H<=>AC6H13+H2 1.880E+05 2.750 6.280E+03 REV/ 3.993E+01 3.384 8.620E+03 / IC6H14+H<=>BC6H13+H2 6.020E+05 2.400 2.583E+03 REV/ 2.358E+00 3.602 9.425E+03 / IC6H14+H<=>CC6H13+H2 1.300E+06 2.400 4.471E+03 REV/ 1.864E+01 3.374 9.326E+03 / IC6H14+H<=>DC6H13+H2 1.300E+06 2.400 4.471E+03 REV/ 1.864E+01 3.374 9.326E+03 / IC6H14+H<=>EC6H13+H2 9.400E+04 2.750 6.280E+03 REV/ 1.997E+01 3.384 8.620E+03 / IC6H14+O<=>AC6H13+OH 2.697E+07 2.034 5.136E+03 REV/ 3.007E+03 2.648 6.064E+03 / IC6H14+O<=>BC6H13+OH 3.968E+05 2.401 1.150E+03 REV/ 8.159E-01 3.583 6.580E+03 / IC6H14+O<=>CC6H13+OH 5.946E+05 2.439 2.846E+03 REV/ 4.476E+00 3.393 6.289E+03 / IC6H14+O<=>DC6H13+OH 5.946E+05 2.439 2.846E+03 REV/ 4.476E+00 3.393 6.289E+03 / IC6H14+O<=>EC6H13+OH 1.046E+06 2.424 4.766E+03 REV/ 1.166E+02 3.038 5.694E+03 / IC6H14+OH<=>AC6H13+H2O 1.054E+10 0.970 1.590E+03 REV/ 2.382E+07 1.498 1.882E+04 / IC6H14+OH<=>BC6H13+H2O 5.733E+10 0.510 6.300E+01 REV/ 2.390E+06 1.606 2.180E+04 / IC6H14+OH<=>CC6H13+H2O 4.670E+07 1.610 -3.500E+01 REV/ 7.126E+03 2.478 1.971E+04 / IC6H14+OH<=>DC6H13+H2O 4.670E+07 1.610 -3.500E+01 REV/ 7.126E+03 2.478 1.971E+04 / IC6H14+OH<=>EC6H13+H2O 5.270E+09 0.970 1.590E+03 REV/ 1.191E+07 1.498 1.882E+04 / IC6H14+CH3<=>AC6H13+CH4 9.067E-01 3.650 7.154E+03 REV/ 1.758E-01 3.838 1.103E+04 / IC6H14+CH3<=>BC6H13+CH4 6.010E-10 6.360 8.930E+02 REV/ 2.149E-12 7.116 9.275E+03 / IC6H14+CH3<=>CC6H13+CH4 8.400E+04 2.133 7.574E+03 REV/ 1.100E+03 2.661 1.397E+04 / IC6H14+CH3<=>DC6H13+CH4 8.400E+04 2.133 7.574E+03 REV/ 1.100E+03 2.661 1.397E+04 / IC6H14+CH3<=>EC6H13+CH4 4.520E-01 3.650 7.154E+03 REV/ 8.763E-02 3.838 1.103E+04 / IC6H14+HO2<=>AC6H13+H2O2 8.100E+04 2.500 1.669E+04 REV/ 9.959E+03 2.439 3.030E+03 / IC6H14+HO2<=>BC6H13+H2O2 1.500E+04 2.500 1.226E+04 REV/ 3.401E+01 3.007 3.101E+03 / IC6H14+HO2<=>CC6H13+H2O2 5.880E+04 2.500 1.486E+04 REV/ 4.881E+02 2.779 3.717E+03 / IC6H14+HO2<=>DC6H13+H2O2 5.880E+04 2.500 1.486E+04 REV/ 4.881E+02 2.779 3.717E+03 / IC6H14+HO2<=>EC6H13+H2O2 4.050E+04 2.500 1.669E+04 REV/ 4.980E+03 2.439 3.030E+03 / IC6H14+CH3O<=>AC6H13+CH3OH 3.200E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / IC6H14+CH3O<=>BC6H13+CH3OH 1.900E+10 0.000 2.800E+03 REV/ 1.000E+10 0.000 5.200E+03 / IC6H14+CH3O<=>CC6H13+CH3OH 1.100E+11 0.000 5.000E+03 REV/ 8.910E+09 0.000 7.200E+03 / IC6H14+CH3O<=>DC6H13+CH3OH 1.100E+11 0.000 5.000E+03 REV/ 8.910E+09 0.000 7.200E+03 / IC6H14+CH3O<=>EC6H13+CH3OH 1.580E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / IC6H14+O2<=>AC6H13+HO2 4.200E+13 0.000 5.280E+04 REV/ 4.680E+10 0.286 4.560E+02 / IC6H14+O2<=>BC6H13+HO2 7.000E+12 0.000 4.800E+04 REV/ 1.439E+08 0.854 1.579E+02 / IC6H14+O2<=>CC6H13+HO2 1.400E+13 0.000 5.016E+04 REV/ 1.053E+09 0.626 3.210E+02 / IC6H14+O2<=>DC6H13+HO2 1.400E+13 0.000 5.016E+04 REV/ 1.053E+09 0.626 3.210E+02 / IC6H14+O2<=>EC6H13+HO2 2.100E+13 0.000 5.280E+04 REV/ 2.340E+10 0.286 4.560E+02 / IC6H14+C2H5<=>AC6H13+C2H6 1.000E+11 0.000 1.340E+04 REV/ 3.200E+11 0.000 1.230E+04 / IC6H14+C2H5<=>BC6H13+C2H6 1.000E+11 0.000 7.900E+03 REV/ 3.000E+11 0.000 2.100E+04 / IC6H14+C2H5<=>CC6H13+C2H6 5.000E+10 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / IC6H14+C2H5<=>DC6H13+C2H6 5.000E+10 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / IC6H14+C2H5<=>EC6H13+C2H6 5.000E+10 0.000 1.340E+04 REV/ 3.240E+11 0.000 1.230E+04 / IC6H14+C2H3<=>AC6H13+C2H4 1.000E+12 0.000 1.800E+04 REV/ 2.600E+12 0.000 2.540E+04 / IC6H14+C2H3<=>BC6H13+C2H4 2.000E+11 0.000 1.430E+04 REV/ 2.400E+12 0.000 2.300E+04 / IC6H14+C2H3<=>CC6H13+C2H4 3.980E+11 0.000 1.680E+04 REV/ 2.000E+12 0.000 2.420E+04 / IC6H14+C2H3<=>DC6H13+C2H4 3.980E+11 0.000 1.680E+04 REV/ 2.000E+12 0.000 2.420E+04 / IC6H14+C2H3<=>EC6H13+C2H4 5.000E+11 0.000 1.800E+04 REV/ 2.510E+12 0.000 2.540E+04 / IC6H14+CH3O2<=>AC6H13+CH3O2H 8.100E+04 2.500 1.669E+04 REV/ 1.938E+05 1.994 1.435E+03 / IC6H14+CH3O2<=>BC6H13+CH3O2H 1.500E+04 2.500 1.226E+04 REV/ 6.617E+02 2.562 1.506E+03 / IC6H14+CH3O2<=>CC6H13+CH3O2H 5.880E+04 2.500 1.486E+04 REV/ 9.496E+03 2.334 2.122E+03 / IC6H14+CH3O2<=>DC6H13+CH3O2H 5.880E+04 2.500 1.486E+04 REV/ 9.496E+03 2.334 2.122E+03 / IC6H14+CH3O2<=>EC6H13+CH3O2H 4.050E+04 2.500 1.669E+04 REV/ 9.688E+04 1.994 1.435E+03 / IC6H14+AC6H13<=>BC6H13+IC6H14 2.500E+10 0.000 7.900E+03 REV/ 1.500E+11 0.000 1.230E+04 / IC6H14+AC6H13<=>CC6H13+IC6H14 5.000E+10 0.000 1.040E+04 REV/ 1.500E+11 0.000 1.230E+04 / IC6H14+AC6H13<=>DC6H13+IC6H14 5.000E+10 0.000 1.040E+04 REV/ 1.500E+11 0.000 1.230E+04 / IC6H14+AC6H13<=>EC6H13+IC6H14 7.500E+10 0.000 1.230E+04 REV/ 1.500E+11 0.000 1.230E+04 / IC6H14+BC6H13<=>CC6H13+IC6H14 5.000E+10 0.000 1.040E+04 REV/ 2.500E+10 0.000 7.900E+03 / IC6H14+BC6H13<=>DC6H13+IC6H14 5.000E+10 0.000 1.040E+04 REV/ 2.500E+10 0.000 7.900E+03 / IC6H14+BC6H13<=>EC6H13+IC6H14 7.500E+10 0.000 1.230E+04 REV/ 2.500E+10 0.000 7.900E+03 / IC6H14+CC6H13<=>DC6H13+IC6H14 5.000E+10 0.000 1.040E+04 REV/ 5.000E+10 0.000 1.040E+04 / IC6H14+CC6H13<=>EC6H13+IC6H14 7.500E+10 0.000 1.230E+04 REV/ 5.000E+10 0.000 1.040E+04 / IC6H14+DC6H13<=>EC6H13+IC6H14 7.500E+10 0.000 1.230E+04 REV/ 5.000E+10 0.000 1.040E+04 / AC6H13O2+IC6H14<=>AC6H13O2H+AC6H13 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / BC6H13O2+IC6H14<=>BC6H13O2H+AC6H13 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / CC6H13O2+IC6H14<=>CC6H13O2H+AC6H13 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / DC6H13O2+IC6H14<=>DC6H13O2H+AC6H13 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / EC6H13O2+IC6H14<=>EC6H13O2H+AC6H13 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / AC6H13O2+IC6H14<=>AC6H13O2H+BC6H13 2.016E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / BC6H13O2+IC6H14<=>BC6H13O2H+BC6H13 2.016E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / CC6H13O2+IC6H14<=>CC6H13O2H+BC6H13 2.016E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / DC6H13O2+IC6H14<=>DC6H13O2H+BC6H13 2.016E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / EC6H13O2+IC6H14<=>EC6H13O2H+BC6H13 2.016E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / AC6H13O2+IC6H14<=>AC6H13O2H+CC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / BC6H13O2+IC6H14<=>BC6H13O2H+CC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / CC6H13O2+IC6H14<=>CC6H13O2H+CC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / DC6H13O2+IC6H14<=>DC6H13O2H+CC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / EC6H13O2+IC6H14<=>EC6H13O2H+CC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / AC6H13O2+IC6H14<=>AC6H13O2H+DC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / BC6H13O2+IC6H14<=>BC6H13O2H+DC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / CC6H13O2+IC6H14<=>CC6H13O2H+DC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / DC6H13O2+IC6H14<=>DC6H13O2H+DC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / EC6H13O2+IC6H14<=>EC6H13O2H+DC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / AC6H13O2+IC6H14<=>AC6H13O2H+EC6H13 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / BC6H13O2+IC6H14<=>BC6H13O2H+EC6H13 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / CC6H13O2+IC6H14<=>CC6H13O2H+EC6H13 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / DC6H13O2+IC6H14<=>DC6H13O2H+EC6H13 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / EC6H13O2+IC6H14<=>EC6H13O2H+EC6H13 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC6H14+O2CHO<=>AC6H13+HO2CHO 1.680E+13 0.000 2.044E+04 REV/ 1.138E+03 2.300 3.065E+03 / IC6H14+O2CHO<=>BC6H13+HO2CHO 2.800E+12 0.000 1.601E+04 REV/ 3.497E+00 2.870 3.145E+03 / IC6H14+O2CHO<=>CC6H13+HO2CHO 5.600E+12 0.000 1.769E+04 REV/ 2.560E+01 2.640 2.831E+03 / IC6H14+O2CHO<=>DC6H13+HO2CHO 5.600E+12 0.000 1.769E+04 REV/ 2.560E+01 2.640 2.831E+03 / IC6H14+O2CHO<=>EC6H13+HO2CHO 8.400E+12 0.000 2.044E+04 REV/ 5.688E+02 2.300 3.065E+03 / AC6H13<=>NC3H7+C3H6 1.816E+21 -2.230 3.226E+04 REV/ 1.500E+11 0.000 9.200E+03 / AC6H13<=>C5H10-1+CH3 2.116E+18 -1.374 3.332E+04 REV/ 1.500E+11 0.000 9.200E+03 / AC6H13<=>AC6H12+H 2.124E+14 -0.287 3.516E+04 REV/ 1.000E+13 0.000 3.200E+03 / BC6H13<=>IC4H8+C2H5 1.048E+19 -1.641 3.079E+04 REV/ 1.500E+11 0.000 7.200E+03 / BC6H13<=>AC6H12+H 3.917E+12 0.281 3.766E+04 REV/ 1.000E+13 0.000 1.200E+03 / BC6H13<=>BC6H12+H 8.020E+12 0.105 3.649E+04 REV/ 1.000E+13 0.000 2.900E+03 / CC6H13<=>C5H10-2+CH3 4.107E+18 -1.635 3.298E+04 REV/ 1.500E+11 0.000 9.200E+03 / CC6H13<=>BC6H12+H 2.936E+13 -0.123 3.480E+04 REV/ 1.000E+13 0.000 3.200E+03 / CC6H13<=>CC6H12+H 1.372E+13 -0.093 3.592E+04 REV/ 1.000E+13 0.000 2.900E+03 / DC6H13<=>IC3H7+C3H6 7.771E+20 -2.204 3.083E+04 REV/ 1.500E+11 0.000 7.800E+03 / DC6H13<=>CC6H12+H 1.372E+13 -0.093 3.592E+04 REV/ 1.000E+13 0.000 2.900E+03 / DC6H13<=>DC6H12+H 6.434E+12 0.085 3.682E+04 REV/ 1.000E+13 0.000 1.200E+03 / EC6H13<=>IC4H9+C2H4 2.150E+19 -1.943 3.074E+04 REV/ 1.700E+11 0.000 7.200E+03 / EC6H13<=>DC6H12+H 9.529E+13 -0.255 3.601E+04 REV/ 1.000E+13 0.000 2.900E+03 / AC6H13+O2<=>AC6H12+HO2 1.500E-19 0.000 2.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / BC6H13+O2<=>AC6H12+HO2 9.000E-19 0.000 5.020E+03 REV/ 2.000E-19 0.000 1.750E+04 / BC6H13+O2<=>BC6H12+HO2 3.000E-19 0.000 3.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / CC6H13+O2<=>BC6H12+HO2 1.500E-19 0.000 2.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / CC6H13+O2<=>CC6H12+HO2 3.000E-19 0.000 3.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / DC6H13+O2<=>CC6H12+HO2 3.000E-19 0.000 3.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / DC6H13+O2<=>DC6H12+HO2 4.500E-19 0.000 5.020E+03 REV/ 2.000E-19 0.000 1.750E+04 / EC6H13+O2<=>DC6H12+HO2 3.000E-19 0.000 3.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / AC6H13<=>DC6H13 2.000E+11 0.000 1.810E+04 REV/ 6.000E+11 0.000 2.110E+04 / AC6H13<=>EC6H13 3.000E+11 0.000 1.410E+04 REV/ 6.000E+11 0.000 1.410E+04 / BC6H13<=>EC6H13 3.000E+11 0.000 2.110E+04 REV/ 1.000E+11 0.000 1.610E+04 / AC6H12+OH<=>C5H11-2+CH2O 1.000E+11 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC6H12+OH<=>CH3COCH3+NC3H7 1.000E+11 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC6H12+OH<=>C2H5CHO+IC3H7 1.000E+11 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC6H12+OH<=>IC4H9+CH3CHO 1.000E+11 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / DC6H12+OH<=>DC5H11+CH2O 1.000E+11 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC6H12+O<=>C5H11-2+HCO 1.000E+11 0.000 -1.050E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC6H12+O<=>IC4H9+CH3CO 1.000E+11 0.000 -1.050E+03 REV/ 0.000E+00 0.000 0.000E+00 / DC6H12+O<=>DC5H11+HCO 1.000E+11 0.000 -1.050E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC6H12<=>IC4H7+C2H5 1.000E+16 0.000 7.100E+04 REV/ 1.000E+13 0.000 0.000E+00 / BC6H12<=>CH3+CC5H9-B 1.000E+16 0.000 7.100E+04 REV/ 1.000E+13 0.000 0.000E+00 / CC6H12<=>CH3+C5H92-4 1.000E+16 0.000 7.100E+04 REV/ 1.000E+13 0.000 0.000E+00 / DC6H12<=>IC3H7+C3H5-A 1.000E+16 0.000 7.100E+04 REV/ 1.000E+13 0.000 0.000E+00 / AC6H12+H<=>AC6H11-A2+H2 1.730E+05 2.500 2.492E+03 REV/ 7.048E+06 1.890 2.010E+04 / AC6H12+H<=>AC6H11-C+H2 3.376E+05 2.360 2.070E+02 REV/ 4.374E+06 2.100 2.033E+04 / AC6H12+H<=>AC6H11-D+H2 1.300E+06 2.400 4.471E+03 REV/ 3.911E+03 2.740 1.126E+04 / AC6H12+H<=>AC6H11-E+H2 6.651E+05 2.540 6.756E+03 REV/ 3.076E+04 2.540 1.104E+04 / AC6H12+OH<=>AC6H11-A2+H2O 3.120E+06 2.000 -2.980E+02 REV/ 5.503E+08 1.390 3.247E+04 / AC6H12+OH<=>AC6H11-C+H2O 2.764E+04 2.640 -1.919E+03 REV/ 1.551E+06 2.380 3.336E+04 / AC6H12+OH<=>AC6H11-D+H2O 4.670E+07 1.610 -3.500E+01 REV/ 6.084E+05 1.950 2.191E+04 / AC6H12+OH<=>AC6H11-E+H2O 5.270E+09 0.970 1.586E+03 REV/ 1.055E+09 0.970 2.102E+04 / AC6H12+CH3<=>AC6H11-A2+CH4 2.210E+00 3.500 5.675E+03 REV/ 2.352E+03 2.890 2.376E+04 / AC6H12+CH3<=>AC6H11-C+CH4 3.690E+00 3.310 4.002E+03 REV/ 1.249E+03 3.050 2.460E+04 / AC6H12+CH3<=>AC6H11-D+CH4 1.510E+00 3.460 5.481E+03 REV/ 1.187E-01 3.800 1.275E+04 / AC6H12+CH3<=>AC6H11-E+CH4 4.521E-01 3.650 7.154E+03 REV/ 5.463E-01 3.650 1.191E+04 / AC6H12+HO2<=>AC6H11-A2+H2O2 9.639E+03 2.600 1.391E+04 REV/ 1.009E+07 1.660 1.521E+04 / AC6H12+HO2<=>AC6H11-C+H2O2 4.820E+03 2.550 1.053E+04 REV/ 1.605E+06 1.960 1.434E+04 / AC6H12+HO2<=>AC6H11-D+H2O2 9.640E+03 2.600 1.391E+04 REV/ 7.455E+02 2.610 4.392E+03 / AC6H12+HO2<=>AC6H11-E+H2O2 2.380E+04 2.550 1.649E+04 REV/ 2.829E+04 2.220 4.466E+03 / AC6H12+CH3O2<=>AC6H11-A2+CH3O2H 9.639E+03 2.600 1.391E+04 REV/ 2.101E+07 1.490 1.219E+04 / AC6H12+CH3O2<=>AC6H11-C+CH3O2H 4.820E+03 2.550 1.053E+04 REV/ 3.343E+06 1.790 1.132E+04 / AC6H12+CH3O2<=>AC6H11-D+CH3O2H 9.640E+03 2.600 1.391E+04 REV/ 1.552E+03 2.440 1.372E+03 / AC6H12+CH3O2<=>AC6H11-E+CH3O2H 2.380E+04 2.550 1.649E+04 REV/ 5.892E+04 2.040 1.446E+03 / AC6H12+CH3O<=>AC6H11-A2+CH3OH 9.000E+01 2.950 1.199E+04 REV/ 1.768E+03 2.360 2.787E+04 / AC6H12+CH3O<=>AC6H11-C+CH3OH 4.000E+01 2.900 8.609E+03 REV/ 2.499E+02 2.670 2.700E+04 / AC6H12+CH3O<=>AC6H11-D+CH3OH 1.450E+11 0.000 4.571E+03 REV/ 2.103E+08 0.370 9.631E+03 / AC6H12+CH3O<=>AC6H11-E+CH3OH 2.170E+11 0.000 6.458E+03 REV/ 4.839E+09 0.020 9.008E+03 / BC6H12+H<=>AC6H11-C+H2 3.460E+05 2.500 2.492E+03 REV/ 9.180E+06 2.060 1.974E+04 / BC6H12+H<=>CC6H11-B+H2 3.376E+05 2.360 2.070E+02 REV/ 2.496E+06 2.270 2.104E+04 / BC6H12+H<=>BC6H11-E+H2 6.651E+05 2.540 6.756E+03 REV/ 3.090E+04 2.540 1.104E+04 / BC6H12+OH<=>AC6H11-C+H2O 6.240E+06 2.000 -2.980E+02 REV/ 7.168E+08 1.560 3.211E+04 / BC6H12+OH<=>CC6H11-B+H2O 2.764E+04 2.640 -1.919E+03 REV/ 8.847E+05 2.550 3.407E+04 / BC6H12+OH<=>BC6H11-E+H2O 5.270E+09 0.970 1.586E+03 REV/ 1.060E+09 0.970 2.102E+04 / BC6H12+CH3<=>AC6H11-C+CH4 4.420E+00 3.500 5.675E+03 REV/ 3.064E+03 3.060 2.341E+04 / BC6H12+CH3<=>CC6H11-B+CH4 3.690E+00 3.310 4.002E+03 REV/ 7.126E+02 3.220 2.531E+04 / BC6H12+CH3<=>BC6H11-E+CH4 4.521E-01 3.650 7.154E+03 REV/ 5.487E-01 3.650 1.191E+04 / BC6H12+HO2<=>AC6H11-C+H2O2 1.928E+04 2.600 1.391E+04 REV/ 1.315E+07 1.840 1.485E+04 / BC6H12+HO2<=>CC6H11-B+H2O2 4.820E+03 2.550 1.053E+04 REV/ 9.158E+05 2.130 1.505E+04 / BC6H12+HO2<=>BC6H11-E+H2O2 2.380E+04 2.550 1.649E+04 REV/ 2.842E+04 2.220 4.466E+03 / BC6H12+CH3O2<=>AC6H11-C+CH3O2H 1.928E+04 2.600 1.391E+04 REV/ 2.738E+07 1.660 1.183E+04 / BC6H12+CH3O2<=>CC6H11-B+CH3O2H 4.820E+03 2.550 1.053E+04 REV/ 1.907E+06 1.950 1.203E+04 / BC6H12+CH3O2<=>BC6H11-E+CH3O2H 2.380E+04 2.550 1.649E+04 REV/ 5.918E+04 2.040 1.446E+03 / BC6H12+CH3O<=>AC6H11-C+CH3OH 1.800E+02 2.950 1.199E+04 REV/ 2.302E+03 2.540 2.751E+04 / BC6H12+CH3O<=>CC6H11-B+CH3OH 4.000E+01 2.900 8.609E+03 REV/ 1.426E+02 2.830 2.771E+04 / BC6H12+CH3O<=>BC6H11-E+CH3OH 2.170E+11 0.000 6.458E+03 REV/ 4.860E+09 0.020 9.008E+03 / CC6H12+H<=>CC6H11-A+H2 1.330E+06 2.540 6.756E+03 REV/ 6.091E+04 2.540 1.105E+04 / CC6H12+H<=>CC6H11-B+H2 2.650E+06 2.200 0.000E+00 REV/ 9.154E+06 2.140 2.225E+04 / CC6H12+H<=>DC6H11-C+H2 1.730E+05 2.500 2.492E+03 REV/ 4.830E+06 2.060 2.002E+04 / CC6H12+OH<=>CC6H11-A+H2O 1.054E+10 0.970 1.586E+03 REV/ 2.090E+09 0.970 2.103E+04 / CC6H12+OH<=>CC6H11-B+H2O 6.140E+02 3.200 -3.500E+03 REV/ 9.183E+03 3.140 3.391E+04 / CC6H12+OH<=>DC6H11-C+H2O 3.120E+06 2.000 -2.980E+02 REV/ 3.771E+08 1.560 3.239E+04 / CC6H12+CH3<=>CC6H11-A+CH4 9.042E-01 3.650 7.154E+03 REV/ 1.082E+00 3.650 1.192E+04 / CC6H12+CH3<=>CC6H11-B+CH4 4.613E+00 3.100 2.330E+03 REV/ 4.163E+02 3.040 2.506E+04 / CC6H12+CH3<=>DC6H11-C+CH4 2.210E+00 3.500 5.675E+03 REV/ 1.612E+03 3.060 2.369E+04 / CC6H12+HO2<=>CC6H11-A+H2O2 4.760E+04 2.550 1.649E+04 REV/ 5.603E+04 2.220 4.476E+03 / CC6H12+HO2<=>CC6H11-B+H2O2 1.810E+03 2.500 7.154E+03 REV/ 1.607E+05 2.110 1.310E+04 / CC6H12+HO2<=>DC6H11-C+H2O2 9.639E+03 2.600 1.391E+04 REV/ 6.917E+06 1.830 1.513E+04 / CC6H12+CH3O2<=>CC6H11-A+CH3O2H 4.760E+04 2.550 1.649E+04 REV/ 1.167E+05 2.050 1.456E+03 / CC6H12+CH3O2<=>CC6H11-B+CH3O2H 1.810E+03 2.500 7.154E+03 REV/ 3.346E+05 1.930 1.008E+04 / CC6H12+CH3O2<=>DC6H11-C+CH3O2H 9.639E+03 2.600 1.391E+04 REV/ 1.440E+07 1.660 1.211E+04 / CC6H12+CH3O<=>CC6H11-A+CH3OH 4.340E+11 0.000 6.458E+03 REV/ 9.583E+09 0.020 9.018E+03 / CC6H12+CH3O<=>CC6H11-B+CH3OH 1.000E+01 2.850 5.231E+03 REV/ 1.665E+01 2.810 2.575E+04 / CC6H12+CH3O<=>DC6H11-C+CH3OH 9.000E+01 2.950 1.199E+04 REV/ 1.211E+03 2.540 2.779E+04 / DC6H12+H<=>DC6H11-A+H2 1.330E+06 2.540 6.756E+03 REV/ 6.181E+04 2.540 1.104E+04 / DC6H12+H<=>DC6H11-B+H2 6.020E+05 2.400 2.583E+03 REV/ 2.365E+02 2.970 1.135E+04 / DC6H12+H<=>DC6H11-C+H2 3.376E+05 2.360 2.070E+02 REV/ 4.420E+06 2.100 2.034E+04 / DC6H12+OH<=>DC6H11-A+H2O 1.054E+10 0.970 1.586E+03 REV/ 2.121E+09 0.960 2.102E+04 / DC6H12+OH<=>DC6H11-B+H2O 5.733E+10 0.510 6.300E+01 REV/ 9.751E+07 1.080 2.399E+04 / DC6H12+OH<=>DC6H11-C+H2O 2.764E+04 2.640 -1.919E+03 REV/ 1.567E+06 2.380 3.337E+04 / DC6H12+CH3<=>DC6H11-A+CH4 9.042E-01 3.650 7.154E+03 REV/ 1.098E+00 3.640 1.191E+04 / DC6H12+CH3<=>DC6H11-B+CH4 6.010E-10 6.360 8.930E+02 REV/ 6.168E-12 6.940 1.014E+04 / DC6H12+CH3<=>DC6H11-C+CH4 3.690E+00 3.310 4.002E+03 REV/ 1.262E+03 3.050 2.461E+04 / DC6H12+HO2<=>DC6H11-A+H2O2 4.760E+04 2.550 1.649E+04 REV/ 5.685E+04 2.220 4.466E+03 / DC6H12+HO2<=>DC6H11-B+H2O2 3.610E+03 2.550 1.053E+04 REV/ 3.645E+01 2.800 2.994E+03 / DC6H12+HO2<=>DC6H11-C+H2O2 4.820E+03 2.550 1.053E+04 REV/ 1.622E+06 1.960 1.435E+04 / DC6H12+CH3O2<=>DC6H11-A+CH3O2H 4.760E+04 2.550 1.649E+04 REV/ 1.184E+05 2.040 1.446E+03 / DC6H12+CH3O2<=>DC6H11-B+CH3O2H 3.610E+03 2.550 1.053E+04 REV/ 7.590E+01 2.620 -2.600E+01 / DC6H12+CH3O2<=>DC6H11-C+CH3O2H 4.820E+03 2.550 1.053E+04 REV/ 3.378E+06 1.790 1.133E+04 / DC6H12+CH3O<=>DC6H11-A+CH3OH 4.340E+11 0.000 6.458E+03 REV/ 9.723E+09 0.020 9.008E+03 / DC6H12+CH3O<=>DC6H11-B+CH3OH 2.290E+10 0.000 2.873E+03 REV/ 4.337E+06 0.600 9.913E+03 / DC6H12+CH3O<=>DC6H11-C+CH3OH 4.000E+01 2.900 8.609E+03 REV/ 2.525E+02 2.660 2.701E+04 / AC6H11-C+HO2<=>AC6H11O-C+OH 9.640E+12 0.000 0.000E+00 REV/ 1.774E+15 -0.900 1.556E+04 / AC6H11-C+CH3O2<=>AC6H11O-C+CH3O 9.640E+12 0.000 0.000E+00 REV/ 1.732E+17 -1.470 2.033E+04 / AC6H11-C+C2H5O2<=>AC6H11O-C+C2H5O 9.640E+12 0.000 0.000E+00 REV/ 1.134E+14 -0.550 1.817E+04 / AC6H11-E<=>AC6H11-A2 4.172E+11 0.000 2.640E+04 REV/ 3.674E+14 -0.610 3.973E+04 / CC6H11-B+HO2<=>CC6H11O-B+OH 9.640E+12 0.000 0.000E+00 REV/ 5.162E+15 -1.000 1.707E+04 / CC6H11-B+CH3O2<=>CC6H11O-B+CH3O 9.640E+12 0.000 0.000E+00 REV/ 5.042E+17 -1.570 2.183E+04 / CC6H11-B+C2H5O2<=>CC6H11O-B+C2H5O 9.640E+12 0.000 0.000E+00 REV/ 3.301E+14 -0.650 1.967E+04 / DC6H11-C+HO2<=>DC6H11O-C+OH 9.640E+12 0.000 0.000E+00 REV/ 5.350E+14 -0.730 1.541E+04 / DC6H11-C+CH3O2<=>DC6H11O-C+CH3O 9.640E+12 0.000 0.000E+00 REV/ 5.226E+16 -1.310 2.017E+04 / DC6H11-C+C2H5O2<=>DC6H11O-C+C2H5O 9.640E+12 0.000 0.000E+00 REV/ 3.421E+13 -0.380 1.801E+04 / AC6H11O-C<=>C2H5CHO+C3H5-T 3.243E+22 -2.590 3.001E+04 REV/ 1.000E+11 0.000 1.190E+04 / CC6H11O-B<=>CH3COCH3+C3H5-S 7.180E+17 -1.200 2.837E+04 REV/ 1.000E+11 0.000 1.190E+04 / DC6H11O-C<=>IC3H7CHO+C2H3 9.555E+16 -1.190 2.336E+04 REV/ 1.000E+11 0.000 9.600E+03 / DC6H11O-C<=>C2H3CHO+IC3H7 2.420E+16 -0.790 8.741E+03 REV/ 1.000E+11 0.000 9.600E+03 / AC6H11-A2<=>C3H4-A+NC3H7 1.280E+28 -4.430 7.237E+04 REV/ 1.000E+11 0.000 9.200E+03 / AC6H11-C<=>IC5H8+CH3 7.172E+20 -2.490 5.220E+04 REV/ 1.000E+11 0.000 7.800E+03 / AC6H11-D<=>C3H6+C3H5-T 1.329E+22 -2.890 5.372E+04 REV/ 1.000E+11 0.000 7.800E+03 / AC6H11-E<=>C2H4+IC4H7 4.964E+23 -3.550 4.359E+04 REV/ 1.000E+11 0.000 7.800E+03 / BC6H11-E<=>C2H4+IC4H7-I1 2.006E+17 -1.320 4.326E+04 REV/ 2.000E+11 0.000 7.800E+03 / CC6H11-A<=>C5H81-3+CH3 2.461E+12 -0.040 2.421E+04 REV/ 1.000E+11 0.000 9.200E+03 / DC6H11-A<=>C3H6+C3H5-A 1.234E+18 -1.480 1.716E+04 REV/ 1.000E+11 0.000 7.800E+03 / DC6H11-B<=>IC4H8+C2H3 8.224E+12 -0.260 3.727E+04 REV/ 1.000E+11 0.000 7.800E+03 / AC6H13O2<=>AC6H13+O2 1.607E+20 -1.643 3.571E+04 REV/ 4.520E+12 0.000 0.000E+00 / BC6H13O2<=>BC6H13+O2 3.300E+24 -2.549 3.730E+04 REV/ 1.410E+13 0.000 0.000E+00 / CC6H13O2<=>CC6H13+O2 7.401E+22 -2.277 3.799E+04 REV/ 7.540E+12 0.000 0.000E+00 / DC6H13O2<=>DC6H13+O2 7.401E+22 -2.277 3.799E+04 REV/ 7.540E+12 0.000 0.000E+00 / EC6H13O2<=>EC6H13+O2 3.202E+20 -1.643 3.571E+04 REV/ 4.520E+12 0.000 0.000E+00 / AC6H13+AC6H13O2<=>AC6H13O+AC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 3.808E+13 -0.179 2.979E+04 / AC6H13+BC6H13O2<=>AC6H13O+BC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 2.297E+13 -0.172 3.059E+04 / AC6H13+CC6H13O2<=>AC6H13O+CC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 3.582E+13 -0.172 2.950E+04 / AC6H13+DC6H13O2<=>AC6H13O+DC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 3.582E+13 -0.172 2.950E+04 / AC6H13+EC6H13O2<=>AC6H13O+EC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 3.809E+13 -0.179 2.979E+04 / BC6H13+AC6H13O2<=>BC6H13O+AC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 1.512E+17 -1.078 3.218E+04 / BC6H13+BC6H13O2<=>BC6H13O+BC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 9.122E+16 -1.071 3.298E+04 / BC6H13+CC6H13O2<=>BC6H13O+CC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 1.422E+17 -1.071 3.189E+04 / BC6H13+DC6H13O2<=>BC6H13O+DC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 1.422E+17 -1.071 3.189E+04 / BC6H13+EC6H13O2<=>BC6H13O+EC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 1.512E+17 -1.078 3.218E+04 / CC6H13+AC6H13O2<=>CC6H13O+AC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 9.888E+15 -0.806 3.178E+04 / CC6H13+BC6H13O2<=>CC6H13O+BC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 5.965E+15 -0.799 3.258E+04 / CC6H13+CC6H13O2<=>CC6H13O+CC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 9.301E+15 -0.799 3.148E+04 / CC6H13+DC6H13O2<=>CC6H13O+DC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 9.301E+15 -0.799 3.148E+04 / CC6H13+EC6H13O2<=>CC6H13O+EC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 9.889E+15 -0.806 3.178E+04 / DC6H13+AC6H13O2<=>DC6H13O+AC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 9.888E+15 -0.806 3.178E+04 / DC6H13+BC6H13O2<=>DC6H13O+BC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 5.965E+15 -0.799 3.258E+04 / DC6H13+CC6H13O2<=>DC6H13O+CC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 9.301E+15 -0.799 3.148E+04 / DC6H13+DC6H13O2<=>DC6H13O+DC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 9.301E+15 -0.799 3.148E+04 / DC6H13+EC6H13O2<=>DC6H13O+EC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 9.889E+15 -0.806 3.178E+04 / EC6H13+AC6H13O2<=>EC6H13O+AC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 7.589E+13 -0.179 2.979E+04 / EC6H13+BC6H13O2<=>EC6H13O+BC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 4.578E+13 -0.172 3.059E+04 / EC6H13+CC6H13O2<=>EC6H13O+CC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 7.138E+13 -0.172 2.950E+04 / EC6H13+DC6H13O2<=>EC6H13O+DC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 7.138E+13 -0.172 2.950E+04 / EC6H13+EC6H13O2<=>EC6H13O+EC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 7.590E+13 -0.179 2.979E+04 / AC6H13+HO2<=>AC6H13O+OH 7.000E+12 0.000 -1.000E+03 REV/ 1.138E+15 -0.515 2.609E+04 / BC6H13+HO2<=>BC6H13O+OH 7.000E+12 0.000 -1.000E+03 REV/ 4.520E+18 -1.414 2.848E+04 / CC6H13+HO2<=>CC6H13O+OH 7.000E+12 0.000 -1.000E+03 REV/ 2.956E+17 -1.142 2.807E+04 / DC6H13+HO2<=>DC6H13O+OH 7.000E+12 0.000 -1.000E+03 REV/ 2.956E+17 -1.142 2.807E+04 / EC6H13+HO2<=>EC6H13O+OH 7.000E+12 0.000 -1.000E+03 REV/ 2.268E+15 -0.515 2.609E+04 / AC6H13+CH3O2<=>AC6H13O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 7.120E+13 -0.216 3.033E+04 / BC6H13+CH3O2<=>BC6H13O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 2.827E+17 -1.115 3.272E+04 / CC6H13+CH3O2<=>CC6H13O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 1.849E+16 -0.843 3.231E+04 / DC6H13+CH3O2<=>DC6H13O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 1.849E+16 -0.843 3.231E+04 / EC6H13+CH3O2<=>EC6H13O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 1.419E+14 -0.216 3.033E+04 / AC6H13O2<=>AC6H12OOH-A 3.750E+10 0.000 2.440E+04 REV/ 2.188E+11 -0.570 9.010E+03 / AC6H13O2<=>AC6H12OOH-B 1.000E+11 0.000 2.410E+04 REV/ 3.328E+09 0.008 1.301E+04 / AC6H13O2<=>AC6H12OOH-C 2.500E+10 0.000 2.085E+04 REV/ 4.227E+09 -0.171 7.910E+03 / AC6H13O2<=>AC6H12OOH-D 3.125E+09 0.000 1.905E+04 REV/ 5.283E+08 -0.171 6.110E+03 / AC6H13O2<=>AC6H12OOH-E 5.860E+08 0.000 2.555E+04 REV/ 3.419E+09 -0.570 1.016E+04 / BC6H13O2<=>BC6H12OOH-A 6.000E+11 0.000 2.940E+04 REV/ 1.337E+12 -0.496 1.393E+04 / BC6H13O2<=>BC6H12OOH-C 2.000E+11 0.000 2.685E+04 REV/ 1.912E+10 -0.150 1.389E+04 / BC6H13O2<=>BC6H12OOH-D 2.500E+10 0.000 2.085E+04 REV/ 2.390E+09 -0.150 7.890E+03 / BC6H13O2<=>BC6H12OOH-E 4.688E+09 0.000 2.235E+04 REV/ 1.045E+10 -0.496 6.880E+03 / CC6H13O2<=>CC6H12OOH-A 7.500E+10 0.000 2.440E+04 REV/ 3.455E+11 -0.594 9.040E+03 / CC6H13O2<=>CC6H12OOH-B 1.000E+11 0.000 2.410E+04 REV/ 1.064E+10 -0.063 1.305E+04 / CC6H13O2<=>CC6H12OOH-D 2.000E+11 0.000 2.685E+04 REV/ 2.829E+10 -0.145 1.390E+04 / CC6H13O2<=>CC6H12OOH-E 3.750E+10 0.000 2.440E+04 REV/ 2.597E+11 -0.594 9.040E+03 / DC6H13O2<=>DC6H12OOH-A 9.376E+09 0.000 2.235E+04 REV/ 4.319E+10 -0.594 6.990E+03 / DC6H13O2<=>DC6H12OOH-B 1.250E+10 0.000 1.910E+04 REV/ 1.330E+09 -0.063 8.050E+03 / DC6H13O2<=>DC6H12OOH-C 2.000E+11 0.000 2.685E+04 REV/ 2.829E+10 -0.145 1.390E+04 / DC6H13O2<=>DC6H12OOH-E 3.000E+11 0.000 2.940E+04 REV/ 2.077E+12 -0.594 1.404E+04 / EC6H13O2<=>EC6H12OOH-A 1.172E+09 0.000 2.555E+04 REV/ 4.549E+09 -0.570 1.016E+04 / EC6H13O2<=>EC6H12OOH-B 1.563E+09 0.000 1.705E+04 REV/ 3.121E+08 0.008 5.960E+03 / EC6H13O2<=>EC6H12OOH-C 2.500E+10 0.000 2.085E+04 REV/ 1.266E+10 -0.171 7.910E+03 / EC6H13O2<=>EC6H12OOH-D 2.000E+11 0.000 2.685E+04 REV/ 1.013E+11 -0.171 1.391E+04 / AC6H13O2<=>AC6H12+HO2 4.530E+35 -7.220 3.949E+04 REV/ 1.256E+27 -5.362 2.069E+04 / BC6H13O2<=>AC6H12+HO2 1.015E+43 -9.410 4.149E+04 REV/ 2.319E+32 -7.214 1.660E+04 / BC6H13O2<=>BC6H12+HO2 5.044E+38 -8.110 4.049E+04 REV/ 5.629E+27 -5.738 1.847E+04 / CC6H13O2<=>BC6H12+HO2 4.530E+35 -7.220 3.949E+04 REV/ 3.292E+25 -4.892 1.877E+04 / CC6H13O2<=>CC6H12+HO2 5.044E+38 -8.110 4.049E+04 REV/ 7.846E+28 -5.812 1.835E+04 / DC6H13O2<=>CC6H12+HO2 5.044E+38 -8.110 4.049E+04 REV/ 7.846E+28 -5.812 1.835E+04 / DC6H13O2<=>DC6H12+HO2 5.075E+42 -9.410 4.149E+04 REV/ 1.683E+33 -7.290 1.675E+04 / EC6H13O2<=>DC6H12+HO2 5.044E+38 -8.110 4.049E+04 REV/ 1.565E+30 -6.284 2.054E+04 / AC6H13O2+HO2<=>AC6H13O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.834E+13 -0.795 3.361E+04 / BC6H13O2+HO2<=>BC6H13O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.504E+13 -0.782 3.360E+04 / CC6H13O2+HO2<=>CC6H13O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.426E+13 -0.814 3.364E+04 / DC6H13O2+HO2<=>DC6H13O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.426E+13 -0.814 3.364E+04 / EC6H13O2+HO2<=>EC6H13O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.833E+13 -0.795 3.361E+04 / AC6H13O2+H2O2<=>AC6H13O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / BC6H13O2+H2O2<=>BC6H13O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / CC6H13O2+H2O2<=>CC6H13O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / DC6H13O2+H2O2<=>DC6H13O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / EC6H13O2+H2O2<=>EC6H13O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / AC6H13O2+CH3O2<=>AC6H13O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC6H13O2+CH3O2<=>BC6H13O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC6H13O2+CH3O2<=>CC6H13O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / DC6H13O2+CH3O2<=>DC6H13O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / EC6H13O2+CH3O2<=>EC6H13O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC6H13O2+AC6H13O2<=>O2+AC6H13O+AC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC6H13O2+BC6H13O2<=>O2+AC6H13O+BC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC6H13O2+CC6H13O2<=>O2+AC6H13O+CC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC6H13O2+DC6H13O2<=>O2+AC6H13O+DC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC6H13O2+EC6H13O2<=>O2+AC6H13O+EC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC6H13O2+BC6H13O2<=>O2+BC6H13O+BC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC6H13O2+CC6H13O2<=>O2+BC6H13O+CC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC6H13O2+DC6H13O2<=>O2+BC6H13O+DC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC6H13O2+EC6H13O2<=>O2+BC6H13O+EC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC6H13O2+CC6H13O2<=>O2+CC6H13O+CC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC6H13O2+DC6H13O2<=>O2+CC6H13O+DC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC6H13O2+EC6H13O2<=>O2+CC6H13O+EC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / DC6H13O2+DC6H13O2<=>O2+DC6H13O+DC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / DC6H13O2+EC6H13O2<=>O2+DC6H13O+EC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / EC6H13O2+EC6H13O2<=>O2+EC6H13O+EC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC6H13O2H<=>AC6H13O+OH 1.000E+16 0.000 3.900E+04 REV/ 2.088E+07 1.923 -6.512E+03 / BC6H13O2H<=>BC6H13O+OH 1.000E+16 0.000 3.900E+04 REV/ 1.378E+07 1.917 -5.702E+03 / CC6H13O2H<=>CC6H13O+OH 1.000E+16 0.000 3.900E+04 REV/ 1.701E+07 1.950 -6.832E+03 / DC6H13O2H<=>DC6H13O+OH 1.000E+16 0.000 3.900E+04 REV/ 1.701E+07 1.950 -6.832E+03 / EC6H13O2H<=>EC6H13O+OH 1.000E+16 0.000 3.900E+04 REV/ 2.088E+07 1.923 -6.512E+03 / AC6H13O<=>CH2O+C5H11-2 3.173E+17 -1.152 2.252E+04 REV/ 1.000E+11 0.000 1.190E+04 / BC6H13O<=>NC3H7+CH3COCH3 1.587E+24 -2.977 1.790E+04 REV/ 1.000E+11 0.000 1.190E+04 / CC6H13O<=>C2H5CHO+IC3H7 3.297E+19 -1.568 1.824E+04 REV/ 1.000E+11 0.000 1.190E+04 / CC6H13O<=>C2H5+IC3H7CHO 2.175E+22 -2.603 2.133E+04 REV/ 1.000E+11 0.000 1.190E+04 / DC6H13O<=>CH3CHO+IC4H9 1.544E+22 -2.588 1.972E+04 REV/ 1.000E+11 0.000 1.190E+04 / EC6H13O<=>CH2O+DC5H11 5.858E+20 -2.192 2.508E+04 REV/ 1.000E+11 0.000 1.190E+04 / AC6H12OOH-B<=>A-BC6H12O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC6H12OOH-A<=>A-AC6H12O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC6H12OOH-C<=>A-CC6H12O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC6H12OOH-D<=>A-DC6H12O+OH 9.375E+09 0.000 7.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC6H12OOH-E<=>A-EC6H12O+OH 1.172E+09 0.000 1.800E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC6H12OOH-A<=>A-BC6H12O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC6H12OOH-C<=>B-CC6H12O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC6H12OOH-D<=>B-DC6H12O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC6H12OOH-E<=>B-EC6H12O+OH 9.375E+09 0.000 7.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC6H12OOH-B<=>B-CC6H12O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC6H12OOH-D<=>C-DC6H12O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC6H12OOH-A<=>A-CC6H12O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC6H12OOH-E<=>C-EC6H12O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC6H12OOH-C<=>C-DC6H12O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC6H12OOH-E<=>D-EC6H12O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC6H12OOH-B<=>B-DC6H12O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC6H12OOH-A<=>A-DC6H12O+OH 9.375E+09 0.000 7.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / EC6H12OOH-D<=>D-EC6H12O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / EC6H12OOH-C<=>C-EC6H12O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / EC6H12OOH-B<=>B-EC6H12O+OH 9.375E+09 0.000 7.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / EC6H12OOH-A<=>A-EC6H12O+OH 1.172E+09 0.000 1.800E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC6H12OOH-B<=>AC6H12+HO2 3.532E+18 -1.850 1.976E+04 REV/ 2.944E+11 0.000 1.205E+04 / BC6H12OOH-A<=>AC6H12+HO2 2.871E+22 -2.692 2.146E+04 REV/ 2.944E+11 0.000 1.205E+04 / BC6H12OOH-C<=>BC6H12+HO2 1.485E+21 -2.522 1.914E+04 REV/ 1.734E+11 0.000 1.009E+04 / CC6H12OOH-B<=>BC6H12+HO2 2.538E+20 -2.391 1.976E+04 REV/ 1.734E+11 0.000 1.009E+04 / CC6H12OOH-D<=>CC6H12+HO2 2.386E+20 -2.443 2.073E+04 REV/ 2.624E+11 0.000 1.154E+04 / DC6H12OOH-C<=>CC6H12+HO2 2.386E+20 -2.443 2.073E+04 REV/ 2.624E+11 0.000 1.154E+04 / DC6H12OOH-E<=>DC6H12+HO2 9.521E+21 -2.714 2.284E+04 REV/ 4.560E+11 0.000 1.346E+04 / EC6H12OOH-D<=>DC6H12+HO2 7.443E+19 -1.997 2.046E+04 REV/ 4.560E+11 0.000 1.346E+04 / AC6H12OOH-A<=>OH+CH2O+C5H10-1 4.295E+15 -0.580 2.939E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC6H12OOH-C<=>OH+CH2O+C5H10-2 5.329E+14 -0.450 2.922E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC6H12OOH-D<=>HO2+C3H6+C3H6 3.236E+17 -1.410 2.748E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC6H12OOH-D<=>OH+CH3COCH3+C3H6 4.444E+19 -1.880 2.685E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC6H12OOH-A<=>OH+C2H5CHO+C3H6 1.014E+20 -1.930 2.880E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC6H12OOH-E<=>OH+IC3H7CHO+C2H4 1.522E+18 -1.520 2.756E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC6H12OOH-B<=>OH+CH3CHO+IC4H8 2.623E+16 -0.780 2.716E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC6H12OOH-AO2<=>AC6H12OOH-A+O2 2.635E+20 -1.578 3.564E+04 REV/ 4.520E+12 0.000 0.000E+00 / AC6H12OOH-BO2<=>AC6H12OOH-B+O2 7.484E+24 -2.472 3.741E+04 REV/ 1.410E+13 0.000 0.000E+00 / AC6H12OOH-CO2<=>AC6H12OOH-C+O2 5.214E+22 -2.228 3.794E+04 REV/ 7.540E+12 0.000 0.000E+00 / AC6H12OOH-DO2<=>AC6H12OOH-D+O2 5.214E+22 -2.228 3.794E+04 REV/ 7.540E+12 0.000 0.000E+00 / AC6H12OOH-EO2<=>AC6H12OOH-E+O2 1.322E+20 -1.578 3.564E+04 REV/ 4.520E+12 0.000 0.000E+00 / BC6H12OOH-AO2<=>BC6H12OOH-A+O2 2.951E+20 -1.631 3.570E+04 REV/ 4.520E+12 0.000 0.000E+00 / BC6H12OOH-CO2<=>BC6H12OOH-C+O2 1.122E+23 -2.288 3.794E+04 REV/ 7.540E+12 0.000 0.000E+00 / BC6H12OOH-DO2<=>BC6H12OOH-D+O2 1.122E+23 -2.288 3.794E+04 REV/ 7.540E+12 0.000 0.000E+00 / BC6H12OOH-EO2<=>BC6H12OOH-E+O2 2.951E+20 -1.631 3.570E+04 REV/ 4.520E+12 0.000 0.000E+00 / CC6H12OOH-AO2<=>CC6H12OOH-A+O2 6.156E+19 -1.511 3.557E+04 REV/ 4.520E+12 0.000 0.000E+00 / CC6H12OOH-DO2<=>CC6H12OOH-D+O2 4.598E+22 -2.213 3.791E+04 REV/ 7.540E+12 0.000 0.000E+00 / CC6H12OOH-EO2<=>CC6H12OOH-E+O2 8.160E+19 -1.511 3.557E+04 REV/ 4.520E+12 0.000 0.000E+00 / CC6H12OOH-BO2<=>CC6H12OOH-B+O2 1.229E+24 -2.419 3.733E+04 REV/ 1.410E+13 0.000 0.000E+00 / DC6H12OOH-AO2<=>DC6H12OOH-A+O2 6.156E+19 -1.511 3.557E+04 REV/ 4.520E+12 0.000 0.000E+00 / DC6H12OOH-CO2<=>DC6H12OOH-C+O2 4.598E+22 -2.213 3.791E+04 REV/ 7.540E+12 0.000 0.000E+00 / DC6H12OOH-EO2<=>DC6H12OOH-E+O2 8.160E+19 -1.511 3.557E+04 REV/ 4.520E+12 0.000 0.000E+00 / DC6H12OOH-BO2<=>DC6H12OOH-B+O2 1.229E+24 -2.419 3.733E+04 REV/ 1.410E+13 0.000 0.000E+00 / EC6H12OOH-AO2<=>EC6H12OOH-A+O2 9.977E+19 -1.578 3.564E+04 REV/ 4.520E+12 0.000 0.000E+00 / EC6H12OOH-CO2<=>EC6H12OOH-C+O2 1.741E+22 -2.228 3.794E+04 REV/ 7.540E+12 0.000 0.000E+00 / EC6H12OOH-DO2<=>EC6H12OOH-D+O2 1.741E+22 -2.228 3.794E+04 REV/ 7.540E+12 0.000 0.000E+00 / EC6H12OOH-BO2<=>EC6H12OOH-B+O2 6.261E+23 -2.472 3.741E+04 REV/ 1.410E+13 0.000 0.000E+00 / AC6H12OOH-AO2<=>IC6KETAA+OH 2.500E+10 0.000 2.140E+04 REV/ 1.062E+03 1.447 4.443E+04 / AC6H12OOH-BO2<=>IC6KETAB+OH 2.000E+11 0.000 2.640E+04 REV/ 4.341E+04 1.254 4.872E+04 / AC6H12OOH-CO2<=>IC6KETAC+OH 2.500E+10 0.000 2.140E+04 REV/ 3.171E+03 1.389 4.447E+04 / AC6H12OOH-DO2<=>IC6KETAD+OH 3.125E+09 0.000 1.935E+04 REV/ 3.964E+02 1.389 4.242E+04 / AC6H12OOH-EO2<=>IC6KETAE+OH 3.906E+08 0.000 2.255E+04 REV/ 3.306E+01 1.447 4.558E+04 / CC6H12OOH-AO2<=>IC6KETCA+OH 1.250E+10 0.000 1.785E+04 REV/ 1.074E+02 1.815 4.388E+04 / CC6H12OOH-BO2<=>IC6KETCB+OH 1.000E+11 0.000 2.385E+04 REV/ 3.403E+03 1.669 4.919E+04 / CC6H12OOH-DO2<=>IC6KETCD+OH 1.000E+11 0.000 2.385E+04 REV/ 2.554E+03 1.644 4.909E+04 / CC6H12OOH-EO2<=>IC6KETCE+OH 1.250E+10 0.000 1.785E+04 REV/ 1.074E+02 1.815 4.388E+04 / DC6H12OOH-AO2<=>IC6KETDA+OH 1.563E+09 0.000 1.605E+04 REV/ 1.064E+01 1.871 4.210E+04 / DC6H12OOH-BO2<=>IC6KETDB+OH 1.250E+10 0.000 1.785E+04 REV/ 6.176E+01 1.927 4.391E+04 / DC6H12OOH-CO2<=>IC6KETDC+OH 1.000E+11 0.000 2.385E+04 REV/ 1.662E+03 1.727 4.908E+04 / DC6H12OOH-EO2<=>IC6KETDE+OH 1.000E+11 0.000 2.385E+04 REV/ 3.120E+02 1.858 5.003E+04 / EC6H12OOH-AO2<=>IC6KETEA+OH 3.906E+08 0.000 2.255E+04 REV/ 1.966E+01 1.506 4.587E+04 / EC6H12OOH-BO2<=>IC6KETEB+OH 3.125E+09 0.000 1.935E+04 REV/ 1.620E+02 1.502 4.268E+04 / EC6H12OOH-CO2<=>IC6KETEC+OH 2.500E+10 0.000 2.140E+04 REV/ 1.192E+03 1.514 4.472E+04 / EC6H12OOH-DO2<=>IC6KETED+OH 2.000E+11 0.000 2.640E+04 REV/ 3.087E+01 0.815 4.849E+04 / IC6KETAA<=>CH2O+C4H8CHO-4+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETAB<=>NC3H7COCH3+HCO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETAC<=>C2H5CHO+CH3CHCHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETAD<=>CH3CHO+IC3H6CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETAE<=>CH2O+C4H8CHO4-2+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETCA<=>CH2O+C2H5COC2H4S+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETCB<=>CH3COCH3+C2H5CO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETCD<=>CH3CHO+IC3H7CO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETCE<=>CH2O+IC3H7COCH2+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETDA<=>CH2O+C3H6COCH3-2+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETDB<=>CH3COCH3+CH3COCH2+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETDC<=>IC3H7CHO+CH3CO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETDE<=>CH2O+IC4H9CO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETEA<=>CH2O+C4H8CHO-2+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETEB<=>CH3COCH3+CH2CH2CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETEC<=>IC3H7CHO+CH2CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6KETED<=>IC4H9CHO+HCO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-AC6H12O+OH<=>C5H10CHO1-2+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-BC6H12O+OH<=>C5H10CHO2-2+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-CC6H12O+OH<=>C5H10CHO3-2+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-DC6H12O+OH<=>C5H10CHO4-2+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-EC6H12O+OH<=>C5H10CHO5-2+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / B-CC6H12O+OH<=>IC3H5CHO+C2H5+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / B-DC6H12O+OH<=>IC4H7+CH3CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / B-EC6H12O+OH<=>AC5H9-C+CH2O+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C-DC6H12O+OH<=>IC3H7COC2H4S+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C-EC6H12O+OH<=>CC5H10CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / D-EC6H12O+OH<=>DC5H10CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-AC6H12O+OH<=>C5H91-2+CH2O+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-BC6H12O+OH<=>C5H91-2+CH2O+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-CC6H12O+OH<=>IC3H6COC2H5+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-DC6H12O+OH<=>IC3H6CH2COCH3+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-EC6H12O+OH<=>AC5H10CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / B-CC6H12O+OH<=>TC3H6COC2H5+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / B-DC6H12O+OH<=>TC3H6CH2COCH3+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / B-EC6H12O+OH<=>BC5H10CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C-DC6H12O+OH<=>IC3H7CHCOCH3+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C-EC6H12O+OH<=>IC3H7COC2H4P+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / D-EC6H12O+OH<=>IC4H9COCH2+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / A-AC6H12O+HO2<=>C5H10CHO1-2+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-BC6H12O+HO2<=>C5H10CHO2-2+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-CC6H12O+HO2<=>C5H10CHO3-2+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-DC6H12O+HO2<=>C5H10CHO4-2+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-EC6H12O+HO2<=>C5H10CHO5-2+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / B-CC6H12O+HO2<=>IC3H5CHO+C2H5+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / B-DC6H12O+HO2<=>IC4H7+CH3CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / B-EC6H12O+HO2<=>AC5H9-C+CH2O+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C-DC6H12O+HO2<=>IC3H7COC2H4S+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C-EC6H12O+HO2<=>CC5H10CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / D-EC6H12O+HO2<=>DC5H10CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-AC6H12O+HO2<=>C5H91-2+CH2O+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-BC6H12O+HO2<=>C5H91-2+CH2O+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-CC6H12O+HO2<=>IC3H6COC2H5+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-DC6H12O+HO2<=>IC3H6CH2COCH3+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / A-EC6H12O+HO2<=>AC5H10CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / B-CC6H12O+HO2<=>TC3H6COC2H5+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / B-DC6H12O+HO2<=>TC3H6CH2COCH3+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / B-EC6H12O+HO2<=>BC5H10CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C-DC6H12O+HO2<=>IC3H7CHCOCH3+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / C-EC6H12O+HO2<=>IC3H7COC2H4P+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / D-EC6H12O+HO2<=>IC4H9COCH2+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC6H12OH<=>AC6H12+OH 1.780E+14 -0.340 2.827E+04 REV/ 1.000E+12 0.000 -1.042E+03 / AO2C6H12OH<=>AC6H12OH+O2 1.164E+22 -2.160 3.713E+04 REV/ 2.000E+12 0.000 0.000E+00 / AO2C6H12OH<=>NC3H7COCH3+CH2O+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC6H12OH<=>BC6H12+OH 8.399E+15 -0.840 2.985E+04 REV/ 1.000E+12 0.000 -1.042E+03 / BO2C6H12OH<=>BC6H12OH+O2 1.229E+22 -2.170 3.714E+04 REV/ 2.000E+12 0.000 0.000E+00 / BO2C6H12OH<=>CH3COCH3+C2H5CHO+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC6H12OH<=>CC6H12+OH 1.146E+16 -1.010 2.947E+04 REV/ 1.000E+12 0.000 -1.042E+03 / CO2C6H12OH<=>CC6H12OH+O2 2.557E+21 -1.970 3.776E+04 REV/ 2.000E+12 0.000 0.000E+00 / CO2C6H12OH<=>IC3H7CHO+CH3CHO+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC6H12OH<=>DC6H12+OH 5.702E+14 -0.540 2.761E+04 REV/ 1.000E+12 0.000 -1.042E+03 / DO2C6H12OH<=>DC6H12OH+O2 1.724E+21 -1.910 3.775E+04 REV/ 2.000E+12 0.000 0.000E+00 / DO2C6H12OH<=>IC4H9CHO+CH2O+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC4H9CHO-2+OH<=>NC4H9CO-2+H2O 3.370E+12 0.000 -6.160E+02 REV/ 2.193E+12 0.000 3.093E+04 / NC4H9CHO-2+OH<=>C4H8CHO1-2+H2O 3.120E+06 2.000 -2.980E+02 REV/ 6.470E+05 1.990 1.914E+04 / NC4H9CHO-2+OH<=>C4H8CHO2-2+H2O 1.684E+12 0.000 -7.810E+02 REV/ 1.214E+13 -0.180 2.993E+04 / NC4H9CHO-2+OH<=>C4H8CHO3-2+H2O 2.900E+09 1.000 2.580E+02 REV/ 2.871E+07 1.380 2.215E+04 / NC4H9CHO-2+OH<=>C4H8CHO4-2+H2O 3.160E+07 1.800 9.340E+02 REV/ 6.553E+06 1.790 2.037E+04 / NC4H9CHO-2+HO2<=>NC4H9CO-2+H2O2 1.000E+12 0.000 1.192E+04 REV/ 3.863E+12 -0.330 1.200E+04 / NC4H9CHO-2+HO2<=>C4H8CHO1-2+H2O2 2.380E+04 2.550 1.649E+04 REV/ 2.930E+04 2.210 4.471E+03 / NC4H9CHO-2+HO2<=>C4H8CHO2-2+H2O2 8.000E+10 0.000 1.192E+04 REV/ 3.424E+12 -0.510 1.117E+04 / NC4H9CHO-2+HO2<=>C4H8CHO3-2+H2O2 9.640E+03 2.600 1.391E+04 REV/ 5.665E+02 2.650 4.342E+03 / NC4H9CHO-2+HO2<=>C4H8CHO4-2+H2O2 2.380E+04 2.550 1.649E+04 REV/ 2.930E+04 2.210 4.471E+03 / NC4H9CHO-2+CH3O2<=>NC4H9CO-2+CH3O2H 1.000E+12 0.000 1.192E+04 REV/ 1.588E+13 -0.510 1.128E+04 / NC4H9CHO-2+CH3O2<=>C4H8CHO1-2+CH3O2H 2.380E+04 2.550 1.649E+04 REV/ 1.204E+05 2.040 3.751E+03 / NC4H9CHO-2+CH3O2<=>C4H8CHO2-2+CH3O2H 8.000E+10 0.000 1.192E+04 REV/ 1.407E+13 -0.690 1.045E+04 / NC4H9CHO-2+CH3O2<=>C4H8CHO3-2+CH3O2H 9.640E+03 2.600 1.391E+04 REV/ 2.328E+03 2.470 3.622E+03 / NC4H9CHO-2+CH3O2<=>C4H8CHO4-2+CH3O2H 2.380E+04 2.550 1.649E+04 REV/ 1.204E+05 2.040 3.751E+03 / NC4H9CO-2<=>SC4H9+CO 1.527E+13 -0.090 1.065E+04 REV/ 1.500E+11 0.000 4.810E+03 / C4H8CHO1-2<=>C2H3CHO+C2H5 8.937E+16 -1.180 2.620E+04 REV/ 1.000E+11 0.000 1.060E+04 / C4H8CHO1-2<=>C4H8-1+HCO 4.045E+16 -1.200 2.667E+04 REV/ 1.000E+11 0.000 1.060E+04 / C4H8CHO2-2<=>IC3H5CHO+CH3 2.027E+14 -0.450 3.455E+04 REV/ 1.230E+11 0.000 1.060E+04 / C4H8CHO3-2<=>C4H8-2+HCO 2.801E+15 -1.060 2.157E+04 REV/ 1.000E+11 0.000 6.000E+03 / C4H8CHO4-2<=>CH3CHCHO+C2H4 4.387E+16 -1.470 2.649E+04 REV/ 8.000E+10 0.000 1.130E+04 / IC4H9CHO+OH<=>IC4H9CO+H2O 2.690E+10 0.760 -3.400E+02 REV/ 1.623E+10 0.760 3.118E+04 / IC4H9CHO+OH<=>TC3H6CH2CHO+H2O 2.700E+09 1.000 -1.490E+02 REV/ 1.043E+07 1.560 2.379E+04 / IC4H9CHO+OH<=>IC3H6CH2CHO+H2O 3.160E+07 1.800 9.340E+02 REV/ 5.174E+06 1.820 2.033E+04 / IC4H9CHO+OH<=>IC3H7CHCHO+H2O 2.900E+09 1.000 2.580E+02 REV/ 7.228E+10 0.740 2.915E+04 / IC4H9CHO+HO2<=>IC4H9CO+H2O2 3.000E+12 0.000 1.192E+04 REV/ 1.075E+13 -0.320 1.199E+04 / IC4H9CHO+HO2<=>TC3H6CH2CHO+H2O2 3.610E+03 2.550 1.053E+04 REV/ 8.276E+01 2.780 3.004E+03 / IC4H9CHO+HO2<=>IC3H6CH2CHO+H2O2 4.760E+04 2.550 1.649E+04 REV/ 4.627E+04 2.240 4.430E+03 / IC4H9CHO+HO2<=>IC3H7CHCHO+H2O2 9.640E+03 2.600 1.151E+04 REV/ 1.426E+06 2.010 8.942E+03 / IC4H9CHO+CH3O2<=>IC4H9CO+CH3O2H 2.800E+12 0.000 1.360E+04 REV/ 4.121E+13 -0.500 1.294E+04 / IC4H9CHO+CH3O2<=>TC3H6CH2CHO+CH3O2H 3.610E+03 2.550 1.053E+04 REV/ 3.401E+02 2.600 2.284E+03 / IC4H9CHO+CH3O2<=>IC3H6CH2CHO+CH3O2H 4.760E+04 2.550 1.649E+04 REV/ 1.901E+05 2.070 3.710E+03 / IC4H9CHO+CH3O2<=>IC3H7CHCHO+CH3O2H 9.640E+03 2.600 1.151E+04 REV/ 5.861E+06 1.830 8.222E+03 / IC4H9CO<=>IC4H9+CO 4.416E+16 -1.000 1.335E+04 REV/ 1.500E+11 0.000 4.810E+03 / IC4H9CO<=>IC3H7+CH2CO 6.784E+12 0.170 3.634E+04 REV/ 1.000E+11 0.000 9.200E+03 / TC3H6CH2CHO<=>IC4H8+HCO 1.393E+14 -0.550 2.324E+04 REV/ 1.000E+11 0.000 6.000E+03 / IC3H6CH2CHO<=>C3H6+CH2CHO 1.569E+16 -1.120 2.587E+04 REV/ 8.000E+10 0.000 1.060E+04 / IC3H6CH2CHO<=>AC3H5CHO+CH3 1.915E+15 -0.720 3.287E+04 REV/ 8.000E+10 0.000 1.060E+04 / IC3H7CHCHO<=>SC3H5CHO+CH3 4.405E+15 -0.640 3.215E+04 REV/ 1.230E+11 0.000 1.060E+04 / IC5H11CHO+OH<=>IC5H11CO+H2O 3.370E+12 0.000 -6.160E+02 REV/ 2.167E+12 0.000 3.092E+04 / IC5H11CHO+OH<=>AC5H10CHO+H2O 1.530E+08 1.530 8.775E+03 REV/ 3.031E+07 1.530 2.820E+04 / IC5H11CHO+OH<=>BC5H10CHO+H2O 1.684E+12 0.000 -7.810E+02 REV/ 5.634E+09 0.580 2.313E+04 / IC5H11CHO+OH<=>CC5H10CHO+H2O 3.615E+07 1.640 -2.470E+02 REV/ 4.277E+05 1.990 2.167E+04 / IC5H11CHO+OH<=>DC5H10CHO+H2O 2.900E+09 1.000 2.580E+02 REV/ 7.660E+10 0.730 2.916E+04 / IC5H11CHO+HO2<=>IC5H11CO+H2O2 3.000E+12 0.000 1.192E+04 REV/ 1.145E+13 -0.330 1.200E+04 / IC5H11CHO+HO2<=>AC5H10CHO+H2O2 4.760E+04 2.550 1.649E+04 REV/ 5.598E+04 2.220 4.456E+03 / IC5H11CHO+HO2<=>BC5H10CHO+H2O2 8.000E+10 0.000 1.192E+04 REV/ 1.589E+09 0.250 4.372E+03 / IC5H11CHO+HO2<=>CC5H10CHO+H2O2 5.600E+12 0.000 1.770E+04 REV/ 3.933E+11 0.020 8.152E+03 / IC5H11CHO+HO2<=>DC5H10CHO+H2O2 9.640E+03 2.600 1.151E+04 REV/ 1.511E+06 2.000 8.952E+03 / IC5H11CHO+CH3O2<=>IC5H11CO+CH3O2H 2.800E+12 0.000 1.360E+04 REV/ 4.392E+13 -0.510 1.295E+04 / IC5H11CHO+CH3O2<=>AC5H10CHO+CH3O2H 4.760E+04 2.550 1.649E+04 REV/ 2.301E+05 2.040 3.736E+03 / IC5H11CHO+CH3O2<=>BC5H10CHO+CH3O2H 3.610E+03 2.550 1.053E+04 REV/ 2.946E+02 2.620 2.264E+03 / IC5H11CHO+CH3O2<=>CC5H10CHO+CH3O2H 9.640E+03 2.600 1.391E+04 REV/ 2.782E+03 2.450 3.642E+03 / IC5H11CHO+CH3O2<=>DC5H10CHO+CH3O2H 9.640E+03 2.600 1.151E+04 REV/ 6.211E+06 1.820 8.232E+03 / IC5H11CO<=>DC5H11+CO 3.415E+16 -1.030 1.353E+04 REV/ 1.500E+11 0.000 4.810E+03 / IC5H11CO<=>IC4H9+CH2CO 3.027E+16 -0.880 3.849E+04 REV/ 1.000E+11 0.000 9.200E+03 / AC5H10CHO<=>C3H6+CH2CH2CHO 2.046E+19 -1.590 3.156E+04 REV/ 8.000E+10 0.000 9.600E+03 / BC5H10CHO<=>IC4H8+CH2CHO 5.410E+15 -1.130 2.748E+04 REV/ 1.000E+11 0.000 1.060E+04 / CC5H10CHO<=>CC5H10+HCO 3.081E+14 -0.660 2.633E+04 REV/ 1.000E+11 0.000 9.600E+03 / CC5H10CHO<=>C4H7CHO2-1+CH3 3.343E+14 -0.560 3.252E+04 REV/ 1.000E+11 0.000 1.060E+04 / DC5H10CHO<=>IC3H7+C2H3CHO 1.215E+16 -0.540 3.326E+04 REV/ 1.000E+11 0.000 1.190E+04 / C4H7CHO2-1+OH<=>C4H7CO2-1+H2O 3.370E+12 0.000 -6.160E+02 REV/ 2.191E+12 -0.010 3.093E+04 / C4H7CHO2-1+OH<=>C4H6CHO2-11+H2O 2.080E+06 2.000 -2.980E+02 REV/ 7.592E+07 1.800 3.491E+04 / C4H7CHO2-1+OH<=>C4H6CHO1-43+H2O 3.120E+06 2.000 -2.980E+02 REV/ 1.540E+08 1.670 3.310E+04 / C4H7CHO2-1+OH<=>C2H5CHO+CH2CHO 1.000E+11 0.000 0.000E+00 REV/ 3.065E+09 0.490 2.428E+04 / C4H7CHO2-1+HO2<=>C4H7CO2-1+H2O2 1.000E+12 0.000 1.192E+04 REV/ 3.859E+12 -0.330 1.200E+04 / C4H7CHO2-1+HO2<=>C4H6CHO1-43+H2O2 9.640E+03 2.600 1.391E+04 REV/ 2.824E+06 1.940 1.585E+04 / C4H7CHO2-1+HO2<=>C4H6CHO2-11+H2O2 1.475E+04 2.600 1.391E+04 REV/ 3.196E+06 2.070 1.766E+04 / C4H7CHO2-1+CH3O2<=>C4H7CO2-1+CH3O2H 2.800E+12 0.000 1.360E+04 REV/ 4.440E+13 -0.510 1.296E+04 / C4H7CHO2-1+CH3O2<=>C4H6CHO1-43+CH3O2H 1.990E+12 0.000 1.705E+04 REV/ 2.396E+15 -0.840 1.827E+04 / C4H7CHO2-1+CH3O2<=>C4H6CHO2-11+CH3O2H 1.990E+12 0.000 1.705E+04 REV/ 1.772E+15 -0.710 2.008E+04 / C4H7CO2-1<=>C4H71-3+CO 2.943E+09 0.540 1.710E+03 REV/ 1.500E+11 0.000 4.810E+03 / C4H6CHO2-11+HO2<=>SC3H5CHO+HCO+OH 8.910E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / NC5H11CHO-2+OH<=>NC5H11CO-2+H2O 3.370E+12 0.000 -6.160E+02 REV/ 2.192E+12 -0.010 3.093E+04 / NC5H11CHO-2+OH<=>C5H10CHO1-2+H2O 6.240E+06 2.000 -2.980E+02 REV/ 1.363E+06 1.980 1.915E+04 / NC5H11CHO-2+OH<=>C5H10CHO2-2+H2O 1.684E+12 0.000 -7.810E+02 REV/ 1.205E+13 -0.180 2.992E+04 / NC5H11CHO-2+OH<=>C5H10CHO3-2+H2O 9.340E+07 1.610 -3.500E+01 REV/ 9.440E+05 1.980 2.186E+04 / NC5H11CHO-2+OH<=>C5H10CHO4-2+H2O 9.340E+07 1.610 -3.500E+01 REV/ 9.440E+05 1.980 2.186E+04 / NC5H11CHO-2+OH<=>C5H10CHO5-2+H2O 6.240E+06 2.000 -2.980E+02 REV/ 1.363E+06 1.980 1.915E+04 / NC5H11CHO-2+HO2<=>NC5H11CO-2+H2O2 1.000E+12 0.000 1.192E+04 REV/ 3.861E+12 -0.330 1.200E+04 / NC5H11CHO-2+HO2<=>C5H10CHO1-2+H2O2 5.520E+04 2.550 1.648E+04 REV/ 7.159E+04 2.210 4.462E+03 / NC5H11CHO-2+HO2<=>C5H10CHO2-2+H2O2 1.000E+10 0.000 1.192E+04 REV/ 4.248E+11 -0.510 1.116E+04 / NC5H11CHO-2+HO2<=>C5H10CHO3-2+H2O2 2.950E+04 2.600 1.391E+04 REV/ 1.770E+03 2.650 4.342E+03 / NC5H11CHO-2+HO2<=>C5H10CHO4-2+H2O2 2.950E+04 2.600 1.391E+04 REV/ 1.770E+03 2.650 4.342E+03 / NC5H11CHO-2+HO2<=>C5H10CHO5-2+H2O2 5.520E+04 2.550 1.648E+04 REV/ 7.159E+04 2.210 4.462E+03 / NC5H11CHO-2+CH3O2<=>NC5H11CO-2+CH3O2H 1.000E+12 0.000 1.192E+04 REV/ 1.587E+13 -0.510 1.128E+04 / NC5H11CHO-2+CH3O2<=>C5H10CHO1-2+CH3O2H 6.030E+12 0.000 1.938E+04 REV/ 3.214E+13 -0.520 6.637E+03 / NC5H11CHO-2+CH3O2<=>C5H10CHO2-2+CH3O2H 1.000E+10 0.000 1.191E+04 REV/ 1.746E+12 -0.680 1.043E+04 / NC5H11CHO-2+CH3O2<=>C5H10CHO3-2+CH3O2H 3.980E+12 0.000 1.705E+04 REV/ 9.812E+11 -0.130 6.764E+03 / NC5H11CHO-2+CH3O2<=>C5H10CHO4-2+CH3O2H 3.980E+12 0.000 1.705E+04 REV/ 9.812E+11 -0.130 6.764E+03 / NC5H11CHO-2+CH3O2<=>C5H10CHO5-2+CH3O2H 6.030E+12 0.000 1.938E+04 REV/ 3.214E+13 -0.520 6.637E+03 / NC5H11CO-2<=>NC3H7+CH3CHCO 3.372E+18 -1.460 3.975E+04 REV/ 1.000E+11 0.000 1.060E+04 / C5H10CHO1-2<=>C5H10-1+HCO 3.451E+15 -0.800 2.668E+04 REV/ 1.000E+11 0.000 1.060E+04 / C5H10CHO2-2<=>IC3H5CHO+C2H5 1.186E+18 -1.360 3.317E+04 REV/ 1.000E+11 0.000 8.300E+03 / C5H10CHO3-2<=>C5H10-2+HCO 4.590E+15 -1.010 2.627E+04 REV/ 1.000E+11 0.000 1.060E+04 / C5H10CHO4-2<=>C3H6+CH3CHCHO 6.154E+15 -1.060 2.301E+04 REV/ 1.000E+11 0.000 8.300E+03 / C5H10CHO5-2<=>C2H4+IC3H6CHO 1.549E+18 -1.600 3.043E+04 REV/ 2.500E+11 0.000 7.800E+03 / IC4H9COCH3+OH<=>IC4H9COCH2+H2O 5.100E+11 0.000 1.192E+03 REV/ 6.765E+13 -0.700 2.767E+04 / IC4H9COCH3+OH<=>IC3H6CH2COCH3+H2O 1.510E+10 0.970 1.586E+03 REV/ 2.780E+09 0.980 2.100E+04 / IC4H9COCH3+OH<=>IC3H7CHCOCH3+H2O 8.450E+11 0.000 -2.280E+02 REV/ 1.703E+13 -0.240 2.864E+04 / IC4H9COCH3+OH<=>TC3H6CH2COCH3+H2O 5.730E+10 0.510 6.300E+01 REV/ 1.778E+08 1.100 2.397E+04 / IC4H9COCH3+HO2<=>IC4H9COCH2+H2O2 2.380E+04 2.550 1.469E+04 REV/ 1.874E+07 1.520 9.702E+03 / IC4H9COCH3+HO2<=>IC3H6CH2COCH3+H2O2 4.760E+04 2.550 1.649E+04 REV/ 5.202E+04 2.230 4.442E+03 / IC4H9COCH3+HO2<=>IC3H7CHCOCH3+H2O2 2.000E+11 0.000 8.698E+03 REV/ 2.393E+13 -0.560 6.100E+03 / IC4H9COCH3+HO2<=>TC3H6CH2COCH3+H2O2 2.800E+12 0.000 1.600E+04 REV/ 5.157E+10 0.260 8.442E+03 / IC4H9COCH3+CH3O2<=>IC4H9COCH2+CH3O2H 3.010E+12 0.000 1.758E+04 REV/ 9.740E+15 -1.210 1.187E+04 / IC4H9COCH3+CH3O2<=>IC3H6CH2COCH3+CH3O2H 6.020E+12 0.000 1.938E+04 REV/ 2.703E+13 -0.500 6.612E+03 / IC4H9COCH3+CH3O2<=>IC3H7CHCOCH3+CH3O2H 2.000E+12 0.000 1.525E+04 REV/ 9.832E+14 -0.740 1.193E+04 / IC4H9COCH3+CH3O2<=>TC3H6CH2COCH3+CH3O2H 3.610E+03 2.550 1.053E+04 REV/ 2.732E+02 2.630 2.254E+03 / IC4H9COCH2<=>IC4H9+CH2CO 8.291E+18 -1.520 4.436E+04 REV/ 1.000E+11 0.000 1.260E+04 / IC3H6CH2COCH3<=>C3H6+CH3COCH2 3.606E+17 -1.220 3.035E+04 REV/ 1.000E+11 0.000 1.260E+04 / IC3H7CHCOCH3<=>IC3H5COCH3+CH3 2.901E+16 -0.890 3.451E+04 REV/ 1.000E+11 0.000 1.060E+04 / TC3H6CH2COCH3<=>IC4H8+CH3CO 6.148E+17 -1.450 3.178E+04 REV/ 1.000E+11 0.000 1.260E+04 / C5H10-1+OH<=>PC4H9+CH2O 2.000E+10 0.000 -4.000E+03 REV/ 3.000E+11 0.000 2.040E+04 / C5H10-2+OH<=>C2H5+C2H5CHO 1.000E+10 0.000 -4.000E+03 REV/ 2.000E+13 0.000 2.000E+04 / C5H10-2+OH<=>NC3H7+CH3CHO 2.000E+10 0.000 -4.000E+03 REV/ 2.000E+13 0.000 2.000E+04 / C5H10-2+O<=>C3H6+CH3CHO 1.000E+10 0.000 0.000E+00 REV/ 1.000E+12 0.000 8.100E+04 / C5H10-1+O<=>PC4H9+HCO 1.000E+11 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / C5H10-1+O<=>NC3H7+CH3CO 1.000E+11 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / NC4H9CHO+HO2<=>C4H8CHO-1+H2O2 2.760E+04 2.550 1.648E+04 REV/ 3.833E+04 2.200 4.471E+03 / NC4H9CHO+HO2<=>C4H8CHO-2+H2O2 1.475E+04 2.600 1.391E+04 REV/ 1.282E+03 2.600 4.399E+03 / NC4H9CHO+HO2<=>C4H8CHO-3+H2O2 1.475E+04 2.600 1.391E+04 REV/ 1.282E+03 2.600 4.399E+03 / NC4H9CHO+HO2<=>C4H8CHO-4+H2O2 2.950E+04 2.600 1.391E+04 REV/ 4.506E+06 2.000 1.135E+04 / NC4H9CHO+CH3O2<=>C4H8CHO-1+CH3O2H 6.030E+12 0.000 1.938E+04 REV/ 3.442E+13 -0.530 6.646E+03 / NC4H9CHO+CH3O2<=>C4H8CHO-2+CH3O2H 1.990E+12 0.000 1.705E+04 REV/ 7.106E+11 -0.180 6.821E+03 / NC4H9CHO+CH3O2<=>C4H8CHO-3+CH3O2H 1.990E+12 0.000 1.705E+04 REV/ 7.106E+11 -0.180 6.821E+03 / NC4H9CHO+CH3O2<=>C4H8CHO-4+CH3O2H 3.980E+12 0.000 1.705E+04 REV/ 2.498E+15 -0.770 1.377E+04 / IC3H7COC2H5+OH<=>IC3H6COC2H5+H2O 1.530E+08 1.530 8.775E+03 REV/ 3.119E+07 1.520 2.821E+04 / IC3H7COC2H5+OH<=>TC3H6COC2H5+H2O 1.684E+12 0.000 -7.810E+02 REV/ 2.480E+13 -0.190 2.992E+04 / IC3H7COC2H5+OH<=>IC3H7COC2H4P+H2O 5.100E+11 0.000 1.192E+03 REV/ 1.040E+11 -0.010 2.063E+04 / IC3H7COC2H5+OH<=>IC3H7COC2H4S+H2O 4.670E+07 1.610 -3.500E+01 REV/ 1.064E+09 1.360 2.884E+04 / IC3H7COC2H5+HO2<=>IC3H6COC2H5+H2O2 2.740E+04 2.550 1.550E+04 REV/ 3.315E+04 2.220 3.472E+03 / IC3H7COC2H5+HO2<=>TC3H6COC2H5+H2O2 8.000E+10 0.000 1.192E+04 REV/ 6.993E+12 -0.510 1.116E+04 / IC3H7COC2H5+HO2<=>IC3H7COC2H4P+H2O2 1.380E+04 2.550 1.550E+04 REV/ 1.670E+04 2.220 3.472E+03 / IC3H7COC2H5+HO2<=>IC3H7COC2H4S+H2O2 1.475E+04 2.600 1.391E+04 REV/ 1.994E+06 2.020 1.132E+04 / IC3H7COC2H5+CH3O2<=>IC3H6COC2H5+CH3O2H 2.000E+04 2.550 1.550E+04 REV/ 9.945E+04 2.040 2.752E+03 / IC3H7COC2H5+CH3O2<=>TC3H6COC2H5+CH3O2H 3.610E+03 2.550 8.032E+03 REV/ 1.297E+06 1.860 6.554E+03 / IC3H7COC2H5+CH3O2<=>IC3H7COC2H4P+CH3O2H 6.030E+12 0.000 1.938E+04 REV/ 2.998E+13 -0.510 6.627E+03 / IC3H7COC2H5+CH3O2<=>IC3H7COC2H4S+CH3O2H 1.770E+12 0.000 1.705E+04 REV/ 9.834E+14 -0.760 1.374E+04 / IC3H6COC2H5<=>C3H6+C2H5CO 7.391E+18 -1.590 2.568E+04 REV/ 1.000E+11 0.000 8.300E+03 / TC3H6COC2H5<=>IC3H5COC2H5+H 4.683E+17 -0.850 4.389E+04 REV/ 3.100E+13 0.000 1.500E+03 / IC3H7COC2H4P<=>IC3H7CO+C2H4 1.188E+18 -1.510 2.611E+04 REV/ 2.500E+11 0.000 7.800E+03 / IC3H7COC2H4S<=>CH3CHCO+IC3H7 8.306E+16 -0.680 4.041E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC3H5COC2H5+OH<=>AC3H4COC2H5+H2O 3.120E+06 2.000 -2.980E+02 REV/ 3.534E+08 1.450 3.240E+04 / IC3H5COC2H5+OH<=>IC3H5COC2H4P+H2O 5.100E+11 0.000 1.192E+03 REV/ 1.028E+11 0.000 2.062E+04 / IC3H5COC2H5+OH<=>IC3H5COC2H4S+H2O 4.670E+07 1.610 -3.500E+01 REV/ 8.211E+08 1.390 2.881E+04 / IC3H5COC2H5+OH<=>CH3COCH3+C2H5CO 1.000E+12 0.000 0.000E+00 REV/ 6.042E+10 0.150 2.655E+04 / IC3H5COC2H5+HO2<=>AC3H4COC2H5+H2O2 9.640E+03 2.600 1.391E+04 REV/ 6.482E+06 1.720 1.514E+04 / IC3H5COC2H5+HO2<=>IC3H5COC2H4P+H2O2 1.380E+04 2.550 1.550E+04 REV/ 1.652E+04 2.220 3.467E+03 / IC3H5COC2H5+HO2<=>IC3H5COC2H4S+H2O2 1.475E+04 2.600 1.391E+04 REV/ 1.539E+06 2.060 1.129E+04 / IC3H5COC2H5+CH3O2<=>AC3H4COC2H5+CH3O2H 1.990E+12 0.000 1.705E+04 REV/ 5.499E+15 -1.050 1.756E+04 / IC3H5COC2H5+CH3O2<=>IC3H5COC2H4P+CH3O2H 6.030E+12 0.000 1.938E+04 REV/ 2.966E+13 -0.510 6.622E+03 / IC3H5COC2H5+CH3O2<=>IC3H5COC2H4S+CH3O2H 1.770E+12 0.000 1.705E+04 REV/ 7.591E+14 -0.720 1.371E+04 / AC3H4COC2H5<=>C3H4-A+C2H5CO 8.689E+23 -2.930 5.730E+04 REV/ 8.000E+10 0.000 9.600E+03 / IC3H5COC2H4P<=>C2H4+IC3H5CO 2.874E+16 -1.240 1.883E+04 REV/ 2.500E+11 0.000 7.800E+03 / IC3H5COC2H4S<=>CH3CHCO+C3H5-T 1.418E+21 -1.910 5.564E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC3H7COCH3+OH<=>IC3H6COCH3+H2O 1.530E+08 1.530 8.775E+03 REV/ 4.784E+07 1.460 2.827E+04 / IC3H7COCH3+OH<=>TC3H6COCH3+H2O 1.684E+12 0.000 -7.810E+02 REV/ 2.420E+13 -0.180 2.992E+04 / IC3H7COCH3+OH<=>IC3H7COCH2+H2O 5.100E+11 0.000 1.192E+03 REV/ 8.225E+13 -0.730 2.770E+04 / IC3H7COCH3+HO2<=>IC3H6COCH3+H2O2 2.740E+04 2.550 1.550E+04 REV/ 5.086E+04 2.160 3.532E+03 / IC3H7COCH3+HO2<=>TC3H6COCH3+H2O2 8.000E+10 0.000 1.192E+04 REV/ 6.824E+12 -0.510 1.116E+04 / IC3H7COCH3+HO2<=>IC3H7COCH2+H2O2 1.380E+04 2.550 1.550E+04 REV/ 1.321E+07 1.490 1.054E+04 / IC3H7COCH3+CH3O2<=>IC3H6COCH3+CH3O2H 2.000E+04 2.550 1.550E+04 REV/ 1.526E+05 1.980 2.812E+03 / IC3H7COCH3+CH3O2<=>TC3H6COCH3+CH3O2H 3.610E+03 2.550 8.032E+03 REV/ 1.265E+06 1.860 6.554E+03 / IC3H7COCH3+CH3O2<=>IC3H7COCH2+CH3O2H 3.010E+12 0.000 1.758E+04 REV/ 1.184E+16 -1.230 1.190E+04 / TC3H6COCH3+O2<=>CH3COCH3+CH2CO+OH 3.620E+10 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / TC3H6COCH3+O2<=>IC3H5COCH3+HO2 2.725E+11 0.000 7.240E+03 REV/ 6.631E+09 0.170 1.482E+04 / TC3H6COCH3<=>IC3H5COCH3+H 1.830E+17 -0.840 4.394E+04 REV/ 1.300E+13 0.000 1.560E+03 / TC3H6COCH3<=>IC3H6CO+CH3 2.440E+15 -0.420 4.150E+04 REV/ 1.230E+11 0.000 1.060E+04 / IC3H7COCH2<=>IC3H7+CH2CO 2.880E+15 -0.540 3.994E+04 REV/ 8.000E+10 0.000 1.060E+04 / IC3H6COCH3<=>C3H6+CH3CO 5.490E+18 -1.580 2.796E+04 REV/ 8.000E+10 0.000 1.060E+04 / C5H91-2<=>C3H4-A+C2H5 6.182E+18 -1.610 3.216E+04 REV/ 2.000E+11 0.000 7.800E+03 / IC5H8<=>C3H5-T+C2H3 3.464E+26 -2.610 1.163E+05 REV/ 2.000E+13 0.000 0.000E+00 / IC5H8+O2<=>IC5H7+HO2 3.000E+12 0.000 3.990E+04 REV/ 2.168E+12 -0.280 1.800E+01 / IC5H8+H<=>IC5H7+H2 1.700E+05 2.500 2.492E+03 REV/ 6.763E+06 1.890 2.009E+04 / IC5H8+O<=>IC5H7+OH 6.030E+10 0.700 7.633E+03 REV/ 1.054E+12 0.090 2.314E+04 / IC5H8+OH<=>IC5H7+H2O 2.600E+06 2.000 -2.980E+02 REV/ 4.478E+08 1.390 3.246E+04 / IC5H8+CH3<=>IC5H7+CH4 2.210E+00 3.500 5.675E+03 REV/ 3.692E+02 3.080 2.287E+04 / IC5H8+HO2<=>IC5H7+H2O2 9.640E+03 2.600 1.391E+04 REV/ 9.856E+06 1.660 1.520E+04 / IC5H8+CH3O2<=>IC5H7+CH3O2H 9.640E+03 2.600 1.391E+04 REV/ 1.987E+07 1.490 1.197E+04 / IC5H7<=>C3H4-A+C2H3 2.850E+15 -0.180 7.384E+04 REV/ 1.890E+03 2.480 8.520E+03 / IC5H7+HO2<=>IC5H7O+OH 7.000E+12 0.000 -1.000E+03 REV/ 2.643E+13 -0.200 1.248E+04 / IC5H7+CH3O2<=>IC5H7O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 4.044E+11 0.350 1.592E+04 / IC5H7O<=>C4H5-N+CH2O 1.575E+21 -2.250 3.248E+04 REV/ 1.000E+11 0.000 1.260E+04 / IC4H7-I1<=>C3H4-P+CH3 2.103E+12 0.080 2.995E+04 REV/ 1.000E+11 0.000 9.200E+03 / C7H16-24<=>XC7H15+H 6.734E+16 -0.357 1.012E+05 REV/ 3.610E+13 0.000 0.000E+00 / C7H16-24<=>YC7H15+H 2.631E+18 -0.878 9.669E+04 REV/ 3.610E+13 0.000 0.000E+00 / C7H16-24<=>ZC7H15+H 9.926E+17 -0.697 9.871E+04 REV/ 3.610E+13 0.000 0.000E+00 / C7H16-24<=>DC6H13+CH3 2.330E+24 -2.245 8.914E+04 REV/ 4.000E+12 0.000 -5.960E+02 / C7H16-24<=>IC3H7+IC4H9 2.401E+25 -2.552 8.832E+04 REV/ 4.000E+12 0.000 -5.960E+02 / C7H16-24+H<=>XC7H15+H2 3.760E+05 2.750 6.280E+03 REV/ 8.049E+01 3.383 8.612E+03 / C7H16-24+H<=>YC7H15+H2 1.204E+06 2.400 2.583E+03 REV/ 6.597E+00 3.554 9.453E+03 / C7H16-24+H<=>ZC7H15+H2 1.300E+06 2.400 4.471E+03 REV/ 1.888E+01 3.373 9.324E+03 / C7H16-24+CH3<=>XC7H15+CH4 1.814E+00 3.650 7.154E+03 REV/ 3.544E-01 3.837 1.103E+04 / C7H16-24+CH3<=>YC7H15+CH4 1.202E-09 6.360 8.930E+02 REV/ 6.011E-12 7.068 9.303E+03 / C7H16-24+CH3<=>ZC7H15+CH4 8.400E+04 2.133 7.574E+03 REV/ 1.113E+03 2.660 1.397E+04 / C7H16-24+C2H5<=>XC7H15+C2H6 2.000E+11 0.000 1.340E+04 REV/ 3.200E+11 0.000 1.230E+04 / C7H16-24+C2H5<=>YC7H15+C2H6 2.000E+11 0.000 7.900E+03 REV/ 3.000E+11 0.000 2.100E+04 / C7H16-24+C2H5<=>ZC7H15+C2H6 5.000E+10 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / C7H16-24+O<=>XC7H15+OH 5.394E+07 2.034 5.136E+03 REV/ 6.061E+03 2.647 6.056E+03 / C7H16-24+O<=>YC7H15+OH 7.936E+05 2.401 1.150E+03 REV/ 2.283E+00 3.535 6.608E+03 / C7H16-24+O<=>ZC7H15+OH 5.946E+05 2.439 2.846E+03 REV/ 4.532E+00 3.392 6.287E+03 / C7H16-24+OH<=>XC7H15+H2O 2.108E+10 0.970 1.586E+03 REV/ 4.801E+07 1.497 1.881E+04 / C7H16-24+OH<=>YC7H15+H2O 1.146E+10 0.510 6.300E+01 REV/ 1.170E+11 0.510 2.160E+04 / C7H16-24+OH<=>ZC7H15+H2O 4.680E+07 1.610 -3.500E+01 REV/ 6.395E+05 1.940 2.191E+04 / C7H16-24+HO2<=>XC7H15+H2O2 1.620E+05 2.500 1.669E+04 REV/ 2.007E+04 2.438 3.022E+03 / C7H16-24+HO2<=>YC7H15+H2O2 1.500E+04 2.500 1.226E+04 REV/ 4.758E+01 2.959 3.129E+03 / C7H16-24+HO2<=>ZC7H15+H2O2 5.880E+04 2.500 1.486E+04 REV/ 4.943E+02 2.778 3.715E+03 / C7H16-24+CH3O<=>XC7H15+CH3OH 6.400E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / C7H16-24+CH3O<=>YC7H15+CH3OH 3.800E+10 0.000 2.800E+03 REV/ 1.000E+10 0.000 5.200E+03 / C7H16-24+CH3O<=>ZC7H15+CH3OH 1.100E+11 0.000 5.000E+03 REV/ 8.900E+09 0.000 7.200E+03 / C7H16-24+O2<=>XC7H15+HO2 8.400E+13 0.000 5.280E+04 REV/ 9.433E+10 0.285 4.480E+02 / C7H16-24+O2<=>YC7H15+HO2 1.400E+13 0.000 4.800E+04 REV/ 4.024E+08 0.806 1.860E+02 / C7H16-24+O2<=>ZC7H15+HO2 1.400E+13 0.000 5.016E+04 REV/ 1.067E+09 0.625 3.190E+02 / C7H16-24+C2H3<=>XC7H15+C2H4 2.000E+12 0.000 1.800E+04 REV/ 2.600E+12 0.000 2.540E+04 / C7H16-24+C2H3<=>YC7H15+C2H4 4.000E+11 0.000 1.430E+04 REV/ 2.400E+12 0.000 2.300E+04 / C7H16-24+C2H3<=>ZC7H15+C2H4 4.000E+11 0.000 1.680E+04 REV/ 2.000E+12 0.000 2.420E+04 / C7H16-24+CH3O2<=>XC7H15+CH3O2H 1.620E+05 2.500 1.669E+04 REV/ 3.905E+05 1.993 1.427E+03 / C7H16-24+CH3O2<=>YC7H15+CH3O2H 1.500E+04 2.500 1.226E+04 REV/ 9.256E+02 2.514 1.534E+03 / C7H16-24+CH3O2<=>ZC7H15+CH3O2H 5.880E+04 2.500 1.486E+04 REV/ 9.616E+03 2.333 2.120E+03 / C7H16-24+XC7H15O2<=>XC7H15+XC7H15O2H 3.360E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / C7H16-24+YC7H15O2<=>XC7H15+YC7H15O2H 3.360E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / C7H16-24+ZC7H15O2<=>XC7H15+ZC7H15O2H 3.360E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / C7H16-24+XC7H15O2<=>YC7H15+XC7H15O2H 5.600E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / C7H16-24+YC7H15O2<=>YC7H15+YC7H15O2H 5.600E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / C7H16-24+ZC7H15O2<=>YC7H15+ZC7H15O2H 5.600E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / C7H16-24+XC7H15O2<=>ZC7H15+XC7H15O2H 5.600E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / C7H16-24+YC7H15O2<=>ZC7H15+YC7H15O2H 5.600E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / C7H16-24+ZC7H15O2<=>ZC7H15+ZC7H15O2H 5.600E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / C7H16-24+XC7H15<=>YC7H15+C7H16-24 3.360E+13 0.000 7.900E+03 REV/ 5.000E+12 0.000 1.230E+04 / C7H16-24+XC7H15<=>ZC7H15+C7H16-24 5.600E+12 0.000 1.040E+04 REV/ 1.600E+11 0.000 1.230E+04 / C7H16-24+YC7H15<=>ZC7H15+C7H16-24 5.600E+12 0.000 1.040E+04 REV/ 3.300E+11 0.000 7.900E+03 / C7H16-24+O2CHO<=>XC7H15+HO2CHO 3.360E+13 0.000 2.044E+04 REV/ 2.293E+03 2.300 3.057E+03 / C7H16-24+O2CHO<=>YC7H15+HO2CHO 5.600E+12 0.000 1.601E+04 REV/ 9.781E+00 2.820 3.173E+03 / C7H16-24+O2CHO<=>ZC7H15+HO2CHO 5.600E+12 0.000 1.769E+04 REV/ 2.592E+01 2.640 2.829E+03 / XC7H15<=>C3H6+IC4H9 8.429E+20 -2.220 3.242E+04 REV/ 1.000E+11 0.000 9.200E+03 / XC7H15<=>DC6H12+CH3 2.009E+19 -1.803 3.333E+04 REV/ 1.000E+11 0.000 9.200E+03 / XC7H15<=>XC7H14+H 5.612E+14 -0.291 3.445E+04 REV/ 2.600E+13 0.000 2.500E+03 / YC7H15<=>IC3H7+IC4H8 2.220E+20 -2.060 3.247E+04 REV/ 5.000E+10 0.000 9.200E+03 / YC7H15<=>XC7H14+H 1.437E+13 0.230 3.769E+04 REV/ 2.600E+13 0.000 1.200E+03 / YC7H15<=>YC7H14+H 3.093E+13 0.049 3.639E+04 REV/ 2.600E+13 0.000 2.500E+03 / ZC7H15<=>CC6H12+CH3 2.906E+18 -1.641 3.325E+04 REV/ 1.000E+11 0.000 9.200E+03 / ZC7H15<=>YC7H14+H 8.198E+13 -0.132 3.437E+04 REV/ 2.600E+13 0.000 2.500E+03 / XC7H15+O2<=>XC7H14+HO2 1.500E-29 0.000 2.000E+03 REV/ 2.000E-29 0.000 1.750E+04 / YC7H15+O2<=>XC7H14+HO2 6.000E-29 0.000 5.020E+03 REV/ 2.000E-29 0.000 1.750E+04 / YC7H15+O2<=>YC7H14+HO2 3.000E-29 0.000 3.000E+03 REV/ 2.000E-29 0.000 1.750E+04 / ZC7H15+O2<=>YC7H14+HO2 3.000E-29 0.000 2.000E+03 REV/ 2.000E-29 0.000 1.750E+04 / XC7H15<=>YC7H15 3.708E+11 0.000 2.372E+04 REV/ 9.491E+09 0.521 2.826E+04 / XC7H14<=>IC3H7+IC4H7 2.211E+24 -2.392 7.467E+04 REV/ 1.280E+14 -0.350 0.000E+00 / YC7H14<=>CH3+CC6H11-B 4.469E+22 -2.128 7.543E+04 REV/ 1.930E+14 -0.320 0.000E+00 / XC7H15+HO2<=>XC7H15O+OH 7.000E+12 0.000 -1.000E+03 REV/ 8.510E+14 -0.475 2.604E+04 / YC7H15+HO2<=>YC7H15O+OH 7.000E+12 0.000 -1.000E+03 REV/ 2.414E+18 -1.326 2.840E+04 / ZC7H15+HO2<=>ZC7H15O+OH 7.000E+12 0.000 -1.000E+03 REV/ 7.777E+17 -1.178 2.810E+04 / XC7H15+CH3O2<=>XC7H15O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 5.323E+13 -0.176 3.028E+04 / YC7H15+CH3O2<=>YC7H15O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 1.510E+17 -1.027 3.264E+04 / ZC7H15+CH3O2<=>ZC7H15O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 4.865E+16 -0.879 3.234E+04 / XC7H14+OH<=>CH2O+DC6H13 2.000E+10 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / XC7H14+OH<=>CH3COCH3+IC4H9 2.000E+10 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / YC7H14+OH<=>CH3COCH3+IC4H9 2.000E+10 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / XC7H14+O<=>CH2O+CC6H12 2.000E+10 0.000 -1.050E+03 REV/ 0.000E+00 0.000 0.000E+00 / YC7H14+O<=>CH3COCH3+IC4H8 2.000E+10 0.000 -1.050E+03 REV/ 0.000E+00 0.000 0.000E+00 / XC7H14+H<=>XC7H13-X1+H2 1.730E+05 2.500 2.492E+03 REV/ 7.047E+06 1.890 2.013E+04 / XC7H14+H<=>XC7H13-Z+H2 3.376E+05 2.360 2.070E+02 REV/ 4.418E+06 2.100 2.037E+04 / XC7H14+H<=>XC7H13-Y2+H2 6.020E+05 2.400 2.583E+03 REV/ 4.739E+02 2.970 1.118E+04 / XC7H14+H<=>XC7H13-X2+H2 1.330E+06 2.540 6.756E+03 REV/ 6.881E+04 2.520 1.108E+04 / XC7H14+OH<=>XC7H13-X1+H2O 3.120E+06 2.000 -2.980E+02 REV/ 5.503E+08 1.390 3.250E+04 / XC7H14+OH<=>XC7H13-Z+H2O 2.764E+04 2.640 -1.919E+03 REV/ 1.566E+06 2.380 3.340E+04 / XC7H14+OH<=>XC7H13-Y2+H2O 5.733E+10 0.510 6.300E+01 REV/ 1.954E+08 1.080 2.382E+04 / XC7H14+OH<=>XC7H13-X2+H2O 1.054E+10 0.970 1.586E+03 REV/ 2.361E+09 0.950 2.106E+04 / XC7H14+CH3<=>XC7H13-X1+CH4 2.210E+00 3.500 5.675E+03 REV/ 2.352E+03 2.890 2.380E+04 / XC7H14+CH3<=>XC7H13-Z+CH4 3.690E+00 3.310 4.002E+03 REV/ 1.262E+03 3.050 2.464E+04 / XC7H14+CH3<=>XC7H13-Y2+CH4 6.010E-10 6.360 8.930E+02 REV/ 1.236E-11 6.940 9.973E+03 / XC7H14+CH3<=>XC7H13-X2+CH4 9.042E-01 3.650 7.154E+03 REV/ 1.222E+00 3.630 1.195E+04 / XC7H14+HO2<=>XC7H13-X1+H2O2 9.639E+03 2.600 1.391E+04 REV/ 1.009E+07 1.660 1.524E+04 / XC7H14+HO2<=>XC7H13-Z+H2O2 4.820E+03 2.550 1.053E+04 REV/ 1.621E+06 1.960 1.438E+04 / XC7H14+HO2<=>XC7H13-Y2+H2O2 3.610E+03 2.550 1.053E+04 REV/ 7.304E+01 2.800 2.824E+03 / XC7H14+HO2<=>XC7H13-X2+H2O2 4.760E+04 2.550 1.649E+04 REV/ 6.330E+04 2.200 4.506E+03 / XC7H14+CH3O2<=>XC7H13-X1+CH3O2H 9.639E+03 2.600 1.391E+04 REV/ 2.101E+07 1.490 1.222E+04 / XC7H14+CH3O2<=>XC7H13-Z+CH3O2H 4.820E+03 2.550 1.053E+04 REV/ 3.376E+06 1.790 1.136E+04 / XC7H14+CH3O2<=>XC7H13-Y2+CH3O2H 3.610E+03 2.550 1.053E+04 REV/ 1.521E+02 2.620 -1.960E+02 / XC7H14+CH3O2<=>XC7H13-X2+CH3O2H 4.760E+04 2.550 1.649E+04 REV/ 1.318E+05 2.030 1.486E+03 / XC7H14+CH3O<=>XC7H13-X1+CH3OH 9.000E+01 2.950 1.199E+04 REV/ 1.767E+03 2.360 2.790E+04 / XC7H14+CH3O<=>XC7H13-Z+CH3OH 4.000E+01 2.900 8.609E+03 REV/ 2.524E+02 2.660 2.704E+04 / XC7H14+CH3O<=>XC7H13-Y2+CH3OH 2.290E+10 0.000 2.873E+03 REV/ 8.692E+06 0.600 9.743E+03 / XC7H14+CH3O<=>XC7H13-X2+CH3OH 4.340E+11 0.000 6.458E+03 REV/ 1.083E+10 0.000 9.048E+03 / YC7H14+H<=>XC7H13-Z+H2 3.460E+05 2.500 2.492E+03 REV/ 9.749E+06 2.060 2.005E+04 / YC7H14+H<=>YC7H13-Y2+H2 2.650E+06 2.200 0.000E+00 REV/ 1.836E+07 2.140 2.229E+04 / YC7H14+H<=>YC7H13-X2+H2 1.330E+06 2.540 6.756E+03 REV/ 6.176E+04 2.540 1.108E+04 / YC7H14+OH<=>XC7H13-Z+H2O 6.240E+06 2.000 -2.980E+02 REV/ 7.613E+08 1.560 3.242E+04 / YC7H14+OH<=>YC7H13-Y2+H2O 6.140E+02 3.200 -3.500E+03 REV/ 1.842E+04 3.140 3.394E+04 / YC7H14+OH<=>YC7H13-X2+H2O 1.054E+10 0.970 1.586E+03 REV/ 2.119E+09 0.970 2.106E+04 / XC7H13-X1<=>C3H4-A+IC4H9 8.708E+21 -2.430 5.953E+04 REV/ 1.000E+11 0.000 1.060E+04 / XC7H13-Z<=>ACC6H10+CH3 2.837E+16 -0.830 4.123E+04 REV/ 1.000E+11 0.000 1.060E+04 / XC7H13-Z+HO2<=>XC7H13O-Z+OH 9.640E+12 0.000 0.000E+00 REV/ 5.406E+14 -0.730 1.538E+04 / XC7H13-Z+CH3O2<=>XC7H13O-Z+CH3O 9.640E+12 0.000 0.000E+00 REV/ 5.280E+16 -1.310 2.014E+04 / XC7H13-Z+C2H5O2<=>XC7H13O-Z+C2H5O 9.640E+12 0.000 0.000E+00 REV/ 3.456E+13 -0.380 1.798E+04 / XC7H13-Y2<=>IC4H8+C3H5-T 6.321E+18 -1.800 4.360E+04 REV/ 5.000E+10 0.000 8.800E+03 / XC7H13-X2<=>C3H6+IC4H7 2.096E+16 -1.090 1.782E+04 REV/ 7.500E+10 0.000 9.200E+03 / YC7H13-Y2+HO2<=>YC7H13O-Y2+OH 9.640E+12 0.000 0.000E+00 REV/ 2.111E+15 -0.970 1.700E+04 / YC7H13-Y2+CH3O2<=>YC7H13O-Y2+CH3O 9.640E+12 0.000 0.000E+00 REV/ 2.062E+17 -1.550 2.176E+04 / YC7H13-Y2+C2H5O2<=>YC7H13O-Y2+C2H5O 9.640E+12 0.000 0.000E+00 REV/ 1.350E+14 -0.620 1.961E+04 / YC7H13-X2<=>C3H6+IC4H7-I1 1.226E+18 -1.370 4.384E+04 REV/ 7.500E+10 0.000 9.200E+03 / XC7H13O-Z<=>IC3H7CHO+C3H5-T 7.521E+21 -2.400 3.019E+04 REV/ 1.000E+11 0.000 1.190E+04 / YC7H13O-Y2<=>CH3COCH3+IC4H7-I1 1.310E+18 -1.300 2.942E+04 REV/ 1.000E+11 0.000 1.190E+04 / XC7H15O2<=>XC7H15+O2 1.247E+20 -1.608 3.567E+04 REV/ 4.520E+12 0.000 0.000E+00 / YC7H15O2<=>YC7H15+O2 3.408E+23 -2.448 3.721E+04 REV/ 3.000E+12 0.000 0.000E+00 / ZC7H15O2<=>ZC7H15+O2 2.969E+22 -2.221 3.794E+04 REV/ 2.250E+12 0.000 0.000E+00 / XC7H15+XC7H15O2<=>XC7H15O+XC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 2.743E+13 -0.134 2.975E+04 / XC7H15+YC7H15O2<=>XC7H15O+YC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 1.889E+13 -0.145 3.056E+04 / XC7H15+ZC7H15O2<=>XC7H15O+ZC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 5.242E+13 -0.224 2.954E+04 / YC7H15+XC7H15O2<=>YC7H15O+XC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 7.780E+16 -0.985 3.210E+04 / YC7H15+YC7H15O2<=>YC7H15O+YC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 5.358E+16 -0.996 3.291E+04 / YC7H15+ZC7H15O2<=>YC7H15O+ZC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 1.487E+17 -1.075 3.189E+04 / ZC7H15+XC7H15O2<=>ZC7H15O+XC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 2.507E+16 -0.837 3.181E+04 / ZC7H15+YC7H15O2<=>ZC7H15O+YC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 1.727E+16 -0.848 3.262E+04 / ZC7H15+ZC7H15O2<=>ZC7H15O+ZC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 4.790E+16 -0.927 3.160E+04 / XC7H15O2+HO2<=>XC7H15O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.735E+13 -0.792 3.361E+04 / YC7H15O2+HO2<=>YC7H15O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.785E+13 -0.793 3.361E+04 / ZC7H15O2+HO2<=>ZC7H15O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.888E+13 -0.832 3.363E+04 / XC7H15O2+H2O2<=>XC7H15O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / YC7H15O2+H2O2<=>YC7H15O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / ZC7H15O2+H2O2<=>ZC7H15O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / XC7H15O2+CH3O2<=>XC7H15O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / YC7H15O2+CH3O2<=>YC7H15O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / ZC7H15O2+CH3O2<=>ZC7H15O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / XC7H15O2+XC7H15O2<=>O2+XC7H15O+XC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / XC7H15O2+YC7H15O2<=>XC7H15O+YC7H15O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / XC7H15O2+ZC7H15O2<=>XC7H15O+ZC7H15O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / YC7H15O2+YC7H15O2<=>O2+YC7H15O+YC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / YC7H15O2+ZC7H15O2<=>YC7H15O+ZC7H15O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / ZC7H15O2+ZC7H15O2<=>O2+ZC7H15O+ZC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / XC7H15O2H<=>XC7H15O+OH 1.000E+16 0.000 3.900E+04 REV/ 2.065E+07 1.925 -6.512E+03 / YC7H15O2H<=>YC7H15O+OH 1.000E+16 0.000 3.900E+04 REV/ 1.403E+07 1.915 -5.702E+03 / ZC7H15O2H<=>ZC7H15O+OH 1.000E+16 0.000 3.900E+04 REV/ 3.015E+07 1.875 -6.742E+03 / XC7H15O<=>DC6H13+CH2O 3.974E+22 -2.629 2.450E+04 REV/ 1.000E+11 0.000 1.190E+04 / YC7H15O<=>IC4H9+CH3COCH3 8.190E+23 -2.926 1.802E+04 REV/ 1.000E+11 0.000 1.190E+04 / ZC7H15O<=>IC3H7+IC3H7CHO 2.632E+24 -3.011 2.101E+04 REV/ 1.000E+11 0.000 1.190E+04 / XC7H15O2<=>XC7H14OOH-X1 3.750E+10 0.000 2.440E+04 REV/ 9.134E+10 -0.509 8.940E+03 / XC7H15O2<=>XC7H14OOH-Y1 1.000E+11 0.000 2.410E+04 REV/ 2.063E+09 0.071 1.293E+04 / XC7H15O2<=>XC7H14OOH-Z 2.500E+10 0.000 2.085E+04 REV/ 2.938E+09 -0.123 7.860E+03 / XC7H15O2<=>XC7H14OOH-Y2 1.563E+09 0.000 1.705E+04 REV/ 3.224E+07 0.071 5.880E+03 / XC7H15O2<=>XC7H14OOH-X2 1.172E+09 0.000 2.555E+04 REV/ 2.855E+09 -0.509 1.009E+04 / YC7H15O2<=>YC7H14OOH-X1 6.000E+11 0.000 2.940E+04 REV/ 1.457E+12 -0.508 1.394E+04 / YC7H15O2<=>YC7H14OOH-Z 2.000E+11 0.000 2.685E+04 REV/ 2.114E+10 -0.108 1.384E+04 / YC7H15O2<=>YC7H14OOH-Y2 1.250E+10 0.000 1.910E+04 REV/ 2.789E+08 0.061 7.940E+03 / YC7H15O2<=>YC7H14OOH-X2 9.376E+09 0.000 2.235E+04 REV/ 2.277E+10 -0.508 6.890E+03 / ZC7H15O2<=>ZC7H14OOH-X 1.500E+11 0.000 2.440E+04 REV/ 5.104E+11 -0.557 8.970E+03 / ZC7H15O2<=>ZC7H14OOH-Y 2.000E+11 0.000 2.410E+04 REV/ 8.110E+09 -0.031 1.299E+04 / XC7H15O2<=>XC7H14+HO2 4.530E+35 -7.220 3.949E+04 REV/ 1.593E+27 -5.393 2.074E+04 / YC7H15O2<=>XC7H14+HO2 1.015E+43 -9.410 4.149E+04 REV/ 3.387E+32 -7.264 1.666E+04 / YC7H15O2<=>YC7H14+HO2 5.044E+38 -8.110 4.049E+04 REV/ 7.817E+27 -5.783 1.826E+04 / ZC7H15O2<=>YC7H14+HO2 9.060E+35 -7.220 3.949E+04 REV/ 4.562E+25 -4.939 1.855E+04 / XC7H14OOH-X1<=>X-X1C7H14O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / XC7H14OOH-Y1<=>X-Y1C7H14O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / XC7H14OOH-Z<=>X-ZC7H14O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / XC7H14OOH-Y2<=>X-Y2C7H14O+OH 9.375E+09 0.000 7.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / XC7H14OOH-X2<=>X-X2C7H14O+OH 1.172E+09 0.000 1.800E+03 REV/ 0.000E+00 0.000 0.000E+00 / YC7H14OOH-X1<=>X-Y1C7H14O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / YC7H14OOH-Z<=>Y-ZC7H14O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / YC7H14OOH-Y2<=>Y-YC7H14O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / YC7H14OOH-X2<=>X-Y2C7H14O+OH 9.375E+09 0.000 7.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / ZC7H14OOH-X<=>X-ZC7H14O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / ZC7H14OOH-Y<=>Y-ZC7H14O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / XC7H14OOH-Y1<=>XC7H14+HO2 3.375E+18 -1.756 1.948E+04 REV/ 5.754E+11 0.000 1.190E+04 / YC7H14OOH-X1<=>XC7H14+HO2 4.188E+22 -2.654 2.127E+04 REV/ 5.754E+11 0.000 1.190E+04 / YC7H14OOH-Z<=>YC7H14+HO2 9.834E+20 -2.435 1.873E+04 REV/ 1.442E+11 0.000 9.512E+03 / ZC7H14OOH-Y<=>YC7H14+HO2 1.161E+20 -2.312 1.934E+04 REV/ 1.442E+11 0.000 9.512E+03 / XC7H14OOH-X1<=>OH+CH2O+DC6H12 5.000E+13 0.000 2.550E+04 REV/ 0.000E+00 0.000 0.000E+00 / XC7H14OOH-Z<=>OH+CH2O+CC6H12 5.000E+13 0.000 2.550E+04 REV/ 0.000E+00 0.000 0.000E+00 / YC7H14OOH-Y2<=>OH+CH3COCH3+IC4H8 5.000E+13 0.000 2.550E+04 REV/ 0.000E+00 0.000 0.000E+00 / ZC7H14OOH-X<=>OH+IC3H7CHO+C3H6 5.000E+13 0.000 2.550E+04 REV/ 0.000E+00 0.000 0.000E+00 / XC7H14OOH-X1O2<=>XC7H14OOH-X1+O2 1.663E+20 -1.645 3.572E+04 REV/ 4.520E+12 0.000 0.000E+00 / XC7H14OOH-Y1O2<=>XC7H14OOH-Y1+O2 1.325E+24 -2.539 3.750E+04 REV/ 3.000E+12 0.000 0.000E+00 / XC7H14OOH-ZO2<=>XC7H14OOH-Z+O2 2.580E+22 -2.296 3.802E+04 REV/ 2.250E+12 0.000 0.000E+00 / XC7H14OOH-Y2O2<=>XC7H14OOH-Y2+O2 1.325E+24 -2.539 3.750E+04 REV/ 3.000E+12 0.000 0.000E+00 / XC7H14OOH-X2O2<=>XC7H14OOH-X2+O2 1.663E+20 -1.645 3.572E+04 REV/ 4.520E+12 0.000 0.000E+00 / YC7H14OOH-X1O2<=>YC7H14OOH-X1+O2 1.608E+20 -1.641 3.571E+04 REV/ 4.520E+12 0.000 0.000E+00 / YC7H14OOH-ZO2<=>YC7H14OOH-Z+O2 2.560E+22 -2.294 3.802E+04 REV/ 2.250E+12 0.000 0.000E+00 / YC7H14OOH-Y2O2<=>YC7H14OOH-Y2+O2 1.203E+24 -2.526 3.748E+04 REV/ 3.000E+12 0.000 0.000E+00 / YC7H14OOH-X2O2<=>YC7H14OOH-X2+O2 1.608E+20 -1.641 3.571E+04 REV/ 4.520E+12 0.000 0.000E+00 / ZC7H14OOH-XO2<=>ZC7H14OOH-X+O2 5.517E+19 -1.589 3.567E+04 REV/ 4.520E+12 0.000 0.000E+00 / ZC7H14OOH-YO2<=>ZC7H14OOH-Y+O2 2.890E+23 -2.417 3.741E+04 REV/ 3.000E+12 0.000 0.000E+00 / XC7H14OOH-X1O2<=>C7KET24XX1+OH 2.500E+10 0.000 2.140E+04 REV/ 3.833E+03 1.460 4.442E+04 / XC7H14OOH-Y1O2<=>C7KET24XY1+OH 2.000E+11 0.000 2.640E+04 REV/ 8.315E+04 1.258 4.872E+04 / XC7H14OOH-ZO2<=>C7KET24XZ+OH 2.500E+10 0.000 2.140E+04 REV/ 2.977E+03 1.398 4.447E+04 / XC7H14OOH-Y2O2<=>C7KET24XY2+OH 3.125E+09 0.000 1.935E+04 REV/ 2.666E+02 1.445 4.238E+04 / XC7H14OOH-X2O2<=>C7KET24XX2+OH 3.906E+08 0.000 2.255E+04 REV/ 3.006E+01 1.460 4.557E+04 / ZC7H14OOH-XO2<=>C7KET24ZX+OH 1.250E+10 0.000 1.785E+04 REV/ 2.171E+02 1.730 4.361E+04 / ZC7H14OOH-YO2<=>C7KET24ZY+OH 1.000E+11 0.000 2.385E+04 REV/ 1.319E+04 1.481 4.900E+04 / C7KET24XX1<=>CH2O+DC5H10CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / C7KET24XY1<=>IC4H9COCH3+HCO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / C7KET24XZ<=>IC3H7CHO+CH3CHCHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / C7KET24XY2<=>CH3COCH3+IC3H6CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / C7KET24XX2<=>CH2O+C5H10CHO5-2+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / C7KET24ZX<=>CH2O+IC3H7COC2H4S+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / C7KET24ZY<=>CH3COCH3+IC3H7CO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / X-X1C7H14O+OH<=>DC6H12+HCO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / X-Y1C7H14O+OH<=>IC3H5CHO+IC3H7+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / X-ZC7H14O+OH<=>CC6H12+HCO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / X-Y2C7H14O+OH<=>IC4H8+CH3CHCHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / X-X2C7H14O+OH<=>C3H6+IC3H6CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / Y-YC7H14O+OH<=>CH3COCH3+IC4H7+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / Y-ZC7H14O+OH<=>IC3H5CHO+IC3H7+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / X-X1C7H14O+OH<=>CH2O+DC6H11-C+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / X-Y1C7H14O+OH<=>IC4H8+CH3COCH2+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / X-ZC7H14O+OH<=>C3H6+IC3H7CO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / X-Y2C7H14O+OH<=>CH3COCH3+IC4H7+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / X-X2C7H14O+OH<=>CH2O+AC6H11-D+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / Y-YC7H14O+OH<=>CH3COCH3+IC4H7-I1+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / Y-ZC7H14O+OH<=>IC3H6CO+IC3H7+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / X-X1C7H14O+HO2<=>DC6H12+HCO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / X-Y1C7H14O+HO2<=>IC3H5CHO+IC3H7+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / X-ZC7H14O+HO2<=>CC6H12+HCO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / X-Y2C7H14O+HO2<=>IC4H8+CH3CHCHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / X-X2C7H14O+HO2<=>C3H6+IC3H6CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / Y-YC7H14O+HO2<=>CH3COCH3+IC4H7+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / Y-ZC7H14O+HO2<=>IC3H5CHO+IC3H7+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / X-X1C7H14O+HO2<=>CH2O+DC6H11-C+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / X-Y1C7H14O+HO2<=>IC4H8+CH3COCH2+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / X-ZC7H14O+HO2<=>C3H6+IC3H7CO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / X-Y2C7H14O+HO2<=>CH3COCH3+IC4H7+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / X-X2C7H14O+HO2<=>CH2O+AC6H11-D+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / Y-YC7H14O+HO2<=>CH3COCH3+IC4H7-I1+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / Y-ZC7H14O+HO2<=>IC3H6CO+IC3H7+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / XC7H14OH<=>XC7H14+OH 6.818E+13 -0.300 2.815E+04 REV/ 1.000E+12 0.000 -1.042E+03 / XO2C7H14OH<=>XC7H14OH+O2 2.264E+22 -2.160 3.713E+04 REV/ 2.000E+12 0.000 0.000E+00 / XO2C7H14OH<=>IC4H9COCH3+CH2O+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / YC7H14OH<=>YC7H14+OH 1.906E+16 -0.860 3.005E+04 REV/ 1.000E+12 0.000 -1.042E+03 / YO2C7H14OH<=>YC7H14OH+O2 4.837E+21 -2.130 3.710E+04 REV/ 2.000E+12 0.000 0.000E+00 / YO2C7H14OH<=>IC3H7CHO+CH3COCH3+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / ACC6H10+OH<=>ACC6H9-A+H2O 3.120E+06 2.000 -2.980E+02 REV/ 5.491E+08 1.390 3.246E+04 / ACC6H10+OH<=>ACC6H9-D+H2O 3.120E+06 2.000 -2.980E+02 REV/ 5.491E+08 1.390 3.246E+04 / ACC6H10+HO2<=>ACC6H9-A+H2O2 9.640E+03 2.600 1.391E+04 REV/ 1.007E+07 1.660 1.521E+04 / ACC6H10+HO2<=>ACC6H9-D+H2O2 9.640E+03 2.600 1.391E+04 REV/ 1.007E+07 1.660 1.521E+04 / ACC6H10+CH3O2<=>ACC6H9-A+CH3O2H 9.640E+03 2.600 1.391E+04 REV/ 4.139E+07 1.490 1.449E+04 / ACC6H10+CH3O2<=>ACC6H9-D+CH3O2H 9.640E+03 2.600 1.391E+04 REV/ 4.139E+07 1.490 1.449E+04 / ACC6H9-A<=>C3H4-A+C3H5-S 1.194E+24 -2.850 7.431E+04 REV/ 1.000E+11 0.000 9.200E+03 / ACC6H9-D+HO2<=>IC3H5CHO+C2H3+OH 8.910E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / NEOC5H12+H<=>NEOC5H11+H2 9.788E+05 2.768 8.147E+03 REV/ 4.420E-01 3.982 9.641E+03 / NEOC5H12+O<=>NEOC5H11+OH 1.140E+04 3.050 3.123E+03 REV/ 2.672E-03 4.245 3.205E+03 / NEOC5H12+OH<=>NEOC5H11+H2O 3.162E+07 1.800 2.981E+02 REV/ 1.514E+02 2.908 1.668E+04 / NEOC5H12+CH3<=>NEOC5H11+CH4 5.680E-14 8.060 4.150E+03 REV/ 2.340E-17 8.828 7.184E+03 / NEOC5H12+HO2<=>NEOC5H11+H2O2 8.160E+01 3.590 1.716E+04 REV/ 2.132E-02 4.109 2.654E+03 / NEOC5H12+CH3O<=>NEOC5H11+CH3OH 6.400E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / NEOC5H12+O2<=>NEOC5H11+HO2 4.950E+13 0.000 4.900E+04 REV/ 1.172E+08 0.866 -4.195E+03 / NEOC5H12+C2H5<=>NEOC5H11+C2H6 2.000E+11 0.000 1.340E+04 REV/ 3.200E+11 0.000 1.230E+04 / NEOC5H12+C2H3<=>NEOC5H11+C2H4 2.000E+12 0.000 1.800E+04 REV/ 2.600E+12 0.000 2.540E+04 / NEOC5H12+O2CHO<=>NEOC5H11+HO2CHO 7.200E+04 2.500 1.668E+04 REV/ 1.081E+03 2.518 3.125E+03 / NEOC5H12+CH3O2<=>NEOC5H11+CH3O2H 8.160E+01 3.590 1.716E+04 REV/ 4.148E-01 3.664 1.059E+03 / IC4H6OH+NEOC5H12<=>IC4H7OH+NEOC5H11 9.400E+02 3.300 1.984E+04 REV/ 5.077E-01 3.740 7.668E+03 / IC4H7O+NEOC5H12<=>IC4H7OH+NEOC5H11 5.400E+11 0.000 4.000E+03 REV/ 1.000E+10 0.000 9.000E+03 / TC3H6CHO+NEOC5H12<=>IC3H7CHO+NEOC5H11 9.400E+02 3.300 1.984E+04 REV/ 7.159E+01 3.220 9.819E+03 / NEOC5H12+CH2CCH2OH<=>NEOC5H11+C3H5OH 1.590E+12 0.000 2.050E+04 REV/ 4.968E+11 -0.220 2.962E+04 / NEOC5H11<=>IC4H8+CH3 8.466E+17 -1.111 3.293E+04 REV/ 1.300E+03 2.480 8.520E+03 / NEOC5H11+HO2<=>NEOC5H11O+OH 7.000E+12 0.000 -1.000E+03 REV/ 1.447E+11 0.802 2.490E+04 / NEOC5H11+CH3O2<=>NEOC5H11O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 9.052E+09 1.101 2.914E+04 / NEOC5H11O2<=>NEOC5H11+O2 9.747E+20 -2.437 3.453E+04 REV/ 1.990E+17 -2.100 0.000E+00 / NEOC5H11O2+NEOC5H12<=>NEOC5H11O2H+NEOC5H11 2.419E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC5H11+NEOC5H11O2<=>NEOC5H11O+NEOC5H11O 7.000E+12 0.000 -1.000E+03 REV/ 4.468E+09 1.149 2.861E+04 / NEOC5H11O2+HO2<=>NEOC5H11O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.841E+13 -0.795 3.362E+04 / NEOC5H11O2+H2O2<=>NEOC5H11O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / NEOC5H11O2+CH3O2<=>NEOC5H11O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / NEOC5H11O2+NEOC5H11O2<=>O2+NEOC5H11O+NEOC5H11O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / NEOC5H11O2H<=>NEOC5H11O+OH 1.500E+16 0.000 4.250E+04 REV/ 2.885E+07 1.935 -3.022E+03 / NEOC5H11O<=>CH2O+TC4H9 2.649E+25 -3.248 2.393E+04 REV/ 2.000E+11 0.000 1.190E+04 / NEOC5H11O2<=>NEOC5H10OOH 1.125E+11 0.000 2.440E+04 REV/ 9.144E+10 -0.509 8.950E+03 / NEOC5H10OOH<=>NEO-C5H10O+OH 2.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC5H10OOH<=>OH+CH2O+IC4H8 3.011E+17 -1.170 2.995E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC5H10OOH<=>IC4H7OOH+CH3 9.027E+21 -2.341 3.283E+04 REV/ 1.250E+11 0.000 1.010E+04 / NEOC5H10OOH-O2<=>NEOC5H10OOH+O2 1.366E+25 -3.736 3.570E+04 REV/ 1.990E+17 -2.100 0.000E+00 / NEOC5H10OOH-O2<=>NEOC5H9Q2 7.500E+10 0.000 2.440E+04 REV/ 1.757E+11 -0.504 8.940E+03 / NEOC5H10OOH-O2<=>NEOC5H9Q2-N 2.500E+10 0.000 2.140E+04 REV/ 4.436E+10 -0.513 1.096E+04 / NEOC5H9Q2<=>IC4H7OOH+CH2O2H 7.093E+19 -1.600 3.554E+04 REV/ 1.000E+11 0.000 1.060E+04 / NEOC5H9Q2<=>IC4H6Q2-II+CH3 2.193E+16 -0.710 3.265E+04 REV/ 1.000E+11 0.000 1.060E+04 / NEOC5H9Q2-N<=>NEOC5KET+OH 9.000E+14 0.000 1.500E+03 REV/ 1.668E+09 1.580 3.188E+04 / NEOC5KET<=>NEOC5KETOX+OH 1.500E+16 0.000 4.200E+04 REV/ 2.009E+09 1.510 -4.125E+03 / NEOC5KETOX<=>TC3H6CHO+CH2O 2.475E+21 -2.540 1.583E+04 REV/ 1.000E+11 0.000 1.190E+04 / NEOC5KETOX<=>NEOC5KEJOL 2.000E+11 0.000 7.600E+03 REV/ 2.541E+09 0.430 2.227E+04 / NEOC5KEJOL<=>IC4H8OH+CO 2.273E+21 -2.340 1.102E+04 REV/ 1.250E+11 0.000 4.800E+03 / IC4H6Q2-II<=>C3H4-A+CH2O+HO2+OH 1.000E+16 0.000 4.300E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEO-C5H10O+OH<=>TC4H8CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / NEO-C5H10O+OH<=>IC4H7+CH2O+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / NEO-C5H10O+HO2<=>TC4H8CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEO-C5H10O+HO2<=>IC4H7+CH2O+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEO-C5H10O+H<=>TC4H8CHO+H2 3.544E+07 2.000 5.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / NEO-C5H10O+H<=>IC4H7+CH2O+H2 1.330E+06 2.540 6.756E+03 REV/ 0.000E+00 0.000 0.000E+00 / NEO-C5H10O<=>IC4H8+CH2O 3.800E+15 0.000 6.070E+04 REV/ 3.152E+04 1.990 5.973E+04 / NEOC6H14<=>BC5H11+CH3 5.738E+26 -2.771 8.840E+04 REV/ 4.000E+12 0.000 -5.960E+02 / NEOC6H14<=>TC4H9+C2H5 1.352E+28 -3.224 8.745E+04 REV/ 4.000E+12 0.000 -5.960E+02 / NEOC6H14<=>NEOC5H11+CH3 1.056E+18 -0.468 8.809E+04 REV/ 4.000E+12 0.000 -5.960E+02 / NEOC6H14<=>FC6H13+H 2.047E+17 -0.360 1.012E+05 REV/ 3.610E+13 0.000 0.000E+00 / NEOC6H14<=>GC6H13+H 1.128E+18 -0.714 9.873E+04 REV/ 3.610E+13 0.000 0.000E+00 / NEOC6H14<=>HC6H13+H 6.835E+16 -0.360 1.012E+05 REV/ 3.610E+13 0.000 0.000E+00 / NEOC6H14+H<=>FC6H13+H2 9.788E+05 2.768 8.147E+03 REV/ 6.892E+01 3.404 1.048E+04 / NEOC6H14+H<=>GC6H13+H2 1.300E+06 2.400 4.471E+03 REV/ 1.661E+01 3.390 9.304E+03 / NEOC6H14+H<=>HC6H13+H2 9.400E+04 2.750 6.280E+03 REV/ 1.982E+01 3.386 8.612E+03 / NEOC6H14+O<=>FC6H13+OH 4.046E+07 2.034 5.136E+03 REV/ 1.496E+03 2.650 6.056E+03 / NEOC6H14+O<=>GC6H13+OH 5.946E+05 2.439 2.846E+03 REV/ 3.987E+00 3.409 6.267E+03 / NEOC6H14+O<=>HC6H13+OH 1.046E+06 2.424 4.766E+03 REV/ 1.158E+02 3.040 5.686E+03 / NEOC6H14+OH<=>FC6H13+H2O 2.372E+07 1.800 2.981E+02 REV/ 1.777E+04 2.330 1.752E+04 / NEOC6H14+OH<=>GC6H13+H2O 4.700E+07 1.610 -3.500E+01 REV/ 6.388E+03 2.494 1.969E+04 / NEOC6H14+OH<=>HC6H13+H2O 5.270E+09 0.970 1.586E+03 REV/ 1.183E+07 1.500 1.881E+04 / NEOC6H14+CH3<=>FC6H13+CH4 1.356E+00 3.650 7.154E+03 REV/ 8.715E-02 3.840 1.103E+04 / NEOC6H14+CH3<=>GC6H13+CH4 8.400E+04 2.133 7.574E+03 REV/ 9.794E+02 2.677 1.395E+04 / NEOC6H14+CH3<=>HC6H13+CH4 4.520E-01 3.650 7.154E+03 REV/ 8.701E-02 3.840 1.103E+04 / NEOC6H14+HO2<=>FC6H13+H2O2 8.100E+04 2.500 1.668E+04 REV/ 3.302E+03 2.441 3.012E+03 / NEOC6H14+HO2<=>GC6H13+H2O2 5.880E+04 2.500 1.486E+04 REV/ 4.348E+02 2.795 3.695E+03 / NEOC6H14+HO2<=>HC6H13+H2O2 4.050E+04 2.500 1.669E+04 REV/ 4.944E+03 2.441 3.022E+03 / NEOC6H14+CH3O<=>FC6H13+CH3OH 4.800E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / NEOC6H14+CH3O<=>GC6H13+CH3OH 1.090E+11 0.000 5.000E+03 REV/ 8.900E+09 0.000 7.200E+03 / NEOC6H14+CH3O<=>HC6H13+CH3OH 1.600E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / NEOC6H14+O2<=>FC6H13+HO2 6.300E+13 0.000 5.280E+04 REV/ 2.327E+10 0.288 4.480E+02 / NEOC6H14+O2<=>GC6H13+HO2 1.400E+13 0.000 5.016E+04 REV/ 9.382E+08 0.642 2.990E+02 / NEOC6H14+O2<=>HC6H13+HO2 2.100E+13 0.000 5.280E+04 REV/ 2.323E+10 0.288 4.480E+02 / NEOC6H14+C2H5<=>FC6H13+C2H6 1.500E+11 0.000 1.340E+04 REV/ 3.200E+11 0.000 1.230E+04 / NEOC6H14+C2H5<=>GC6H13+C2H6 5.000E+10 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / NEOC6H14+C2H5<=>HC6H13+C2H6 5.000E+10 0.000 1.340E+04 REV/ 3.200E+11 0.000 1.230E+04 / NEOC6H14+C2H3<=>FC6H13+C2H4 1.500E+12 0.000 1.800E+04 REV/ 2.600E+12 0.000 2.540E+04 / NEOC6H14+C2H3<=>GC6H13+C2H4 4.000E+11 0.000 1.680E+04 REV/ 2.000E+12 0.000 2.420E+04 / NEOC6H14+C2H3<=>HC6H13+C2H4 5.000E+11 0.000 1.800E+04 REV/ 2.600E+12 0.000 2.540E+04 / NEOC6H14+CH3O2<=>FC6H13+CH3O2H 8.100E+04 2.500 1.668E+04 REV/ 6.423E+04 1.996 1.417E+03 / NEOC6H14+CH3O2<=>GC6H13+CH3O2H 5.880E+04 2.500 1.486E+04 REV/ 8.459E+03 2.350 2.100E+03 / NEOC6H14+CH3O2<=>HC6H13+CH3O2H 4.050E+04 2.500 1.669E+04 REV/ 9.619E+04 1.996 1.427E+03 / NEOC6H14+FC6H13<=>GC6H13+NEOC6H14 5.000E+10 0.000 1.040E+04 REV/ 2.250E+11 0.000 1.230E+04 / NEOC6H14+FC6H13<=>HC6H13+NEOC6H14 7.500E+10 0.000 1.230E+04 REV/ 2.250E+11 0.000 1.230E+04 / NEOC6H14+GC6H13<=>HC6H13+NEOC6H14 7.500E+10 0.000 1.230E+04 REV/ 5.000E+10 0.000 1.040E+04 / FC6H13O2+NEOC6H14<=>FC6H13O2H+FC6H13 1.814E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / GC6H13O2+NEOC6H14<=>GC6H13O2H+FC6H13 1.814E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / HC6H13O2+NEOC6H14<=>HC6H13O2H+FC6H13 1.814E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / FC6H13O2+NEOC6H14<=>FC6H13O2H+GC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / GC6H13O2+NEOC6H14<=>GC6H13O2H+GC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / HC6H13O2+NEOC6H14<=>HC6H13O2H+GC6H13 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / FC6H13O2+NEOC6H14<=>FC6H13O2H+HC6H13 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / GC6H13O2+NEOC6H14<=>GC6H13O2H+HC6H13 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / HC6H13O2+NEOC6H14<=>HC6H13O2H+HC6H13 6.048E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC6H14+O2CHO<=>FC6H13+HO2CHO 2.520E+13 0.000 2.044E+04 REV/ 5.657E+02 2.300 3.057E+03 / NEOC6H14+O2CHO<=>GC6H13+HO2CHO 5.600E+12 0.000 1.769E+04 REV/ 2.280E+01 2.650 2.809E+03 / NEOC6H14+O2CHO<=>HC6H13+HO2CHO 8.400E+12 0.000 2.044E+04 REV/ 5.647E+02 2.300 3.057E+03 / FC6H13<=>IC4H8+C2H5 6.342E+22 -2.671 3.275E+04 REV/ 1.000E+11 0.000 1.060E+04 / GC6H13<=>BC5H10+CH3 4.529E+20 -2.080 3.383E+04 REV/ 1.000E+11 0.000 1.060E+04 / GC6H13<=>NEOC6H12+H 6.322E+12 0.088 3.783E+04 REV/ 1.000E+13 0.000 1.200E+03 / HC6H13<=>C2H4+TC4H9 5.461E+23 -2.984 3.061E+04 REV/ 1.700E+11 0.000 8.300E+03 / HC6H13<=>NEOC6H12+H 1.044E+14 -0.266 3.703E+04 REV/ 1.000E+13 0.000 2.900E+03 / GC6H13+O2<=>NEOC6H12+HO2 4.500E-29 0.000 5.020E+03 REV/ 2.000E-29 0.000 1.750E+04 / HC6H13+O2<=>NEOC6H12+HO2 3.000E-29 0.000 3.000E+03 REV/ 2.000E-29 0.000 1.750E+04 / FC6H13<=>HC6H13 3.000E+11 0.000 2.110E+04 REV/ 9.000E+11 0.000 2.110E+04 / NEOC6H12<=>CH3+CC5H9-B 1.532E+23 -2.199 7.419E+04 REV/ 1.000E+13 0.000 0.000E+00 / NEOC6H12+OH<=>NEOC6H11+H2O 3.000E+13 0.000 1.230E+03 REV/ 9.796E+10 0.584 1.048E+04 / NEOC6H12+H<=>NEOC6H11+H2 3.700E+13 0.000 3.900E+03 REV/ 1.135E+10 0.690 -1.740E+03 / NEOC6H12+CH3<=>NEOC6H11+CH4 1.000E+12 0.000 7.300E+03 REV/ 2.801E+11 0.244 3.200E+03 / NEOC6H12+O<=>NEOC6H11+OH 4.345E+15 -0.670 3.695E+04 REV/ 7.000E+11 0.000 2.990E+04 / NEOC6H12+OH<=>NEOC5H11+CH2O 1.000E+11 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / NEOC6H12+O<=>NEOC5H11+HCO 1.000E+11 0.000 -1.050E+03 REV/ 0.000E+00 0.000 0.000E+00 / NEOC6H11<=>IC4H8+C2H3 4.792E+17 -1.230 2.964E+04 REV/ 7.500E+10 0.000 1.060E+04 / FC6H13O2<=>FC6H13+O2 1.232E+20 -1.688 3.576E+04 REV/ 1.240E+12 0.000 0.000E+00 / GC6H13O2<=>GC6H13+O2 1.850E+23 -2.356 3.808E+04 REV/ 5.240E+12 0.000 0.000E+00 / HC6H13O2<=>HC6H13+O2 4.491E+20 -1.688 3.576E+04 REV/ 4.520E+12 0.000 0.000E+00 / FC6H13+FC6H13O2<=>FC6H13O+FC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 8.494E+13 -0.193 2.982E+04 / FC6H13+GC6H13O2<=>FC6H13O+GC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 2.588E+13 -0.128 2.945E+04 / FC6H13+HC6H13O2<=>FC6H13O+HC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 2.836E+13 -0.193 2.982E+04 / GC6H13+FC6H13O2<=>GC6H13O+FC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 9.193E+15 -0.795 3.177E+04 / GC6H13+GC6H13O2<=>GC6H13O+GC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 2.801E+15 -0.731 3.140E+04 / GC6H13+HC6H13O2<=>GC6H13O+HC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 3.070E+15 -0.795 3.177E+04 / HC6H13+FC6H13O2<=>HC6H13O+FC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 2.836E+13 -0.193 2.982E+04 / HC6H13+GC6H13O2<=>HC6H13O+GC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 8.642E+12 -0.128 2.945E+04 / HC6H13+HC6H13O2<=>HC6H13O+HC6H13O 7.000E+12 0.000 -1.000E+03 REV/ 9.470E+12 -0.193 2.982E+04 / FC6H13+HO2<=>FC6H13O+OH 7.000E+12 0.000 -1.000E+03 REV/ 2.842E+15 -0.544 2.612E+04 / GC6H13+HO2<=>GC6H13O+OH 7.000E+12 0.000 -1.000E+03 REV/ 3.076E+17 -1.147 2.807E+04 / HC6H13+HO2<=>HC6H13O+OH 7.000E+12 0.000 -1.000E+03 REV/ 9.489E+14 -0.544 2.612E+04 / FC6H13+CH3O2<=>FC6H13O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 1.778E+14 -0.245 3.036E+04 / GC6H13+CH3O2<=>GC6H13O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 1.924E+16 -0.848 3.231E+04 / HC6H13+CH3O2<=>HC6H13O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 5.936E+13 -0.245 3.036E+04 / FC6H13O2<=>FC6H12OOH-F 7.500E+10 0.000 2.440E+04 REV/ 2.771E+11 -0.564 9.010E+03 / FC6H13O2<=>FC6H12OOH-G 2.500E+10 0.000 2.085E+04 REV/ 2.940E+09 -0.122 7.870E+03 / FC6H13O2<=>FC6H12OOH-H 4.688E+09 0.000 2.235E+04 REV/ 1.732E+10 -0.564 6.960E+03 / GC6H13O2<=>GC6H12OOH-F 1.125E+11 0.000 2.440E+04 REV/ 1.824E+11 -0.601 9.040E+03 / GC6H13O2<=>GC6H12OOH-H 3.000E+11 0.000 2.940E+04 REV/ 1.457E+12 -0.601 1.404E+04 / HC6H13O2<=>HC6H12OOH-F 1.406E+10 0.000 2.235E+04 REV/ 1.143E+10 -0.509 6.900E+03 / HC6H13O2<=>HC6H12OOH-G 2.000E+11 0.000 2.685E+04 REV/ 1.938E+10 -0.097 1.383E+04 / GC6H13O2<=>NEOC6H12+HO2 5.075E+42 -9.410 4.149E+04 REV/ 4.763E+32 -7.214 1.565E+04 / HC6H13O2<=>NEOC6H12+HO2 5.044E+38 -8.110 4.049E+04 REV/ 1.019E+30 -6.228 1.947E+04 / FC6H13O2+HO2<=>FC6H13O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.792E+13 -0.794 3.362E+04 / GC6H13O2+HO2<=>GC6H13O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.500E+13 -0.815 3.364E+04 / HC6H13O2+HO2<=>HC6H13O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.792E+13 -0.794 3.362E+04 / FC6H13O2+H2O2<=>FC6H13O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / GC6H13O2+H2O2<=>GC6H13O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / HC6H13O2+H2O2<=>HC6H13O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / FC6H13O2+CH3O2<=>FC6H13O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / GC6H13O2+CH3O2<=>GC6H13O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / HC6H13O2+CH3O2<=>HC6H13O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / FC6H13O2+FC6H13O2<=>O2+FC6H13O+FC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / FC6H13O2+GC6H13O2<=>O2+FC6H13O+GC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / FC6H13O2+HC6H13O2<=>O2+FC6H13O+HC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / GC6H13O2+GC6H13O2<=>O2+GC6H13O+GC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / GC6H13O2+HC6H13O2<=>O2+GC6H13O+HC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / HC6H13O2+HC6H13O2<=>O2+HC6H13O+HC6H13O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / FC6H13O2H<=>FC6H13O+OH 1.000E+16 0.000 3.900E+04 REV/ 1.886E+07 1.938 -6.532E+03 / GC6H13O2H<=>GC6H13O+OH 1.000E+16 0.000 3.900E+04 REV/ 4.841E+06 2.024 -6.922E+03 / HC6H13O2H<=>HC6H13O+OH 1.000E+16 0.000 3.900E+04 REV/ 6.296E+06 1.938 -6.532E+03 / FC6H13O<=>CH2O+BC5H11 1.075E+25 -3.221 2.385E+04 REV/ 1.000E+11 0.000 1.190E+04 / GC6H13O<=>CH3CHO+TC4H9 3.662E+26 -3.620 1.848E+04 REV/ 1.000E+11 0.000 1.190E+04 / HC6H13O<=>CH2O+NEOC5H11 1.978E+16 -0.918 2.354E+04 REV/ 1.000E+11 0.000 1.190E+04 / GC6H12OOH-H<=>NEOC6H12+HO2 2.360E+22 -2.796 2.394E+04 REV/ 4.560E+11 0.000 1.346E+04 / HC6H12OOH-G<=>NEOC6H12+HO2 2.188E+19 -1.979 2.146E+04 REV/ 4.560E+11 0.000 1.346E+04 / FC6H12OOH-F<=>F-FC6H12O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / FC6H12OOH-G<=>F-GC6H12O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / FC6H12OOH-H<=>F-HC6H12O+OH 9.375E+09 0.000 7.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / GC6H12OOH-H<=>G-HC6H12O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / GC6H12OOH-F<=>F-GC6H12O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / HC6H12OOH-G<=>G-HC6H12O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / HC6H12OOH-F<=>F-HC6H12O+OH 9.375E+09 0.000 7.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / FC6H12OOH-F<=>OH+CH2O+AC5H10 4.948E+17 -1.150 2.843E+04 REV/ 0.000E+00 0.000 0.000E+00 / FC6H12OOH-G<=>OH+CH2O+BC5H10 6.788E+16 -0.990 2.807E+04 REV/ 0.000E+00 0.000 0.000E+00 / GC6H12OOH-F<=>OH+CH3CHO+IC4H8 4.754E+21 -2.370 2.781E+04 REV/ 0.000E+00 0.000 0.000E+00 / FC6H12OOH-H<=>IC4H8+C2H4+HO2 1.405E+22 -3.120 2.585E+04 REV/ 0.000E+00 0.000 0.000E+00 / FC6H12OOH-FO2<=>FC6H12OOH-F+O2 5.741E+19 -1.584 3.565E+04 REV/ 1.240E+12 0.000 0.000E+00 / FC6H12OOH-GO2<=>FC6H12OOH-G+O2 5.752E+22 -2.289 3.801E+04 REV/ 5.240E+12 0.000 0.000E+00 / FC6H12OOH-HO2<=>FC6H12OOH-H+O2 2.093E+20 -1.584 3.565E+04 REV/ 4.520E+12 0.000 0.000E+00 / GC6H12OOH-FO2<=>GC6H12OOH-F+O2 1.533E+19 -1.497 3.557E+04 REV/ 1.240E+12 0.000 0.000E+00 / GC6H12OOH-HO2<=>GC6H12OOH-H+O2 5.584E+19 -1.497 3.557E+04 REV/ 4.520E+12 0.000 0.000E+00 / HC6H12OOH-FO2<=>HC6H12OOH-F+O2 8.708E+19 -1.639 3.571E+04 REV/ 1.240E+12 0.000 0.000E+00 / HC6H12OOH-GO2<=>HC6H12OOH-G+O2 6.982E+22 -2.315 3.805E+04 REV/ 5.240E+12 0.000 0.000E+00 / FC6H12OOH-FO2<=>NEOC6KETFF+OH 2.500E+10 0.000 2.140E+04 REV/ 1.042E+03 1.449 4.373E+04 / FC6H12OOH-GO2<=>NEOC6KETFG+OH 2.500E+10 0.000 2.140E+04 REV/ 3.269E+03 1.387 4.379E+04 / FC6H12OOH-HO2<=>NEOC6KETFH+OH 3.125E+09 0.000 1.935E+04 REV/ 2.595E+02 1.449 4.168E+04 / GC6H12OOH-FO2<=>NEOC6KETGF+OH 1.250E+10 0.000 1.785E+04 REV/ 1.345E+02 1.819 4.290E+04 / GC6H12OOH-HO2<=>NEOC6KETGH+OH 1.000E+11 0.000 2.385E+04 REV/ 4.693E+02 1.812 4.902E+04 / HC6H12OOH-FO2<=>NEOC6KETHF+OH 3.125E+09 0.000 1.935E+04 REV/ 1.623E+02 1.501 4.267E+04 / HC6H12OOH-GO2<=>NEOC6KETHG+OH 2.000E+11 0.000 2.640E+04 REV/ 2.757E+04 1.344 4.891E+04 / F-FC6H12O+OH<=>IC5H10CHO-BA+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / F-GC6H12O+OH<=>IC5H10CHO-BC+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / F-HC6H12O+OH<=>TC4H8CH2CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / G-HC6H12O+OH<=>TC4H9CHCHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / F-FC6H12O+OH<=>AC5H9-A1+CH2O+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / F-GC6H12O+OH<=>TC4H8COCH3+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / F-HC6H12O+OH<=>IC5H10CHO-BD+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / G-HC6H12O+OH<=>TC4H9COCH2+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / F-FC6H12O+HO2<=>IC5H10CHO-BA+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / F-GC6H12O+HO2<=>IC5H10CHO-BC+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / F-HC6H12O+HO2<=>TC4H8CH2CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / G-HC6H12O+HO2<=>TC4H9CHCHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / F-FC6H12O+HO2<=>AC5H9-A1+CH2O+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / F-GC6H12O+HO2<=>TC4H8COCH3+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / F-HC6H12O+HO2<=>IC5H10CHO-BD+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / G-HC6H12O+HO2<=>TC4H9COCH2+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC6KETFF<=>CH2O+C4H8CHO2-2+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC6KETFG<=>CH3CHO+TC3H6CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC6KETFH<=>CH2O+TC4H8CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC6KETGF<=>CH2O+TC3H6COCH3+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC6KETGH<=>CH2O+TC4H9CO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC6KETHF<=>CH2O+TC3H6CH2CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC6KETHG<=>TC4H9CHO+HCO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC6H12OH<=>NEOC6H12+OH 8.745E+14 -0.590 2.862E+04 REV/ 1.000E+12 0.000 -1.042E+03 / NEOO2C6H12OH<=>NEOC6H12OH+O2 1.622E+21 -1.900 3.774E+04 REV/ 2.000E+12 0.000 0.000E+00 / NEOO2C6H12OH<=>TC4H9CHO+CH2O+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / TC4H9CHO+HO2<=>TC4H9CO+H2O2 1.000E+12 0.000 1.192E+04 REV/ 3.852E+12 -0.330 1.200E+04 / TC4H9CHO+CH3<=>TC4H9CO+CH4 3.980E+12 0.000 8.700E+03 REV/ 1.558E+13 0.000 2.557E+04 / TC4H9CHO+O<=>TC4H9CO+OH 7.180E+12 0.000 1.389E+03 REV/ 4.726E+11 0.000 1.568E+04 / TC4H9CHO+O2<=>TC4H9CO+HO2 4.000E+13 0.000 3.760E+04 REV/ 1.089E+11 0.320 -3.492E+03 / TC4H9CHO+OH<=>TC4H9CO+H2O 2.690E+10 0.760 -3.400E+02 REV/ 1.746E+10 0.760 3.120E+04 / TC4H9CO<=>TC4H9+CO 2.517E+23 -2.881 1.349E+04 REV/ 1.500E+11 0.000 4.810E+03 / TC4H9CHO+OH<=>TC4H8CHO+H2O 2.290E+08 1.530 7.750E+02 REV/ 7.775E+06 1.520 2.021E+04 / TC4H9CHO+H<=>TC4H8CHO+H2 1.810E+06 2.540 6.756E+03 REV/ 1.419E+04 2.530 1.104E+04 / TC4H9CHO+HO2<=>TC4H8CHO+H2O2 3.010E+04 2.550 1.550E+04 REV/ 6.067E+03 2.220 3.472E+03 / TC4H9CHO+CH3<=>TC4H8CHO+CH4 1.360E+00 3.650 7.154E+03 REV/ 2.786E-01 3.640 1.191E+04 / TC4H9CHO+CH3O<=>TC4H8CHO+CH3OH 4.820E+11 0.000 7.313E+03 REV/ 1.822E+09 0.020 9.863E+03 / TC4H9CHO+CH3O2<=>TC4H8CHO+CH3O2H 3.010E+04 2.550 1.550E+04 REV/ 2.493E+04 2.040 2.752E+03 / NEOC5H11CHO+OH<=>NEOC5H11CO+H2O 3.370E+12 0.000 -6.160E+02 REV/ 2.076E+12 0.000 3.092E+04 / NEOC5H11CHO+OH<=>TC4H9CHCHO+H2O 4.670E+07 1.610 -3.500E+01 REV/ 1.249E+09 1.340 2.887E+04 / NEOC5H11CHO+OH<=>TC4H8CH2CHO+H2O 1.290E+10 1.050 1.810E+03 REV/ 2.470E+09 1.050 2.124E+04 / NEOC5H11CHO+HO2<=>NEOC5H11CO+H2O2 2.800E+12 0.000 1.360E+04 REV/ 1.024E+13 -0.330 1.367E+04 / NEOC5H11CHO+HO2<=>TC4H9CHCHO+H2O2 8.000E+10 0.000 1.192E+04 REV/ 1.270E+13 -0.600 9.362E+03 / NEOC5H11CHO+HO2<=>TC4H8CH2CHO+H2O2 1.680E+13 0.000 1.940E+04 REV/ 1.909E+13 -0.330 7.362E+03 / NEOC5H11CHO+CH3O2<=>NEOC5H11CO+CH3O2H 1.000E+12 0.000 9.500E+03 REV/ 1.503E+13 -0.500 8.852E+03 / NEOC5H11CHO+CH3O2<=>TC4H9CHCHO+CH3O2H 8.000E+10 0.000 1.192E+04 REV/ 5.220E+13 -0.780 8.642E+03 / NEOC5H11CHO+CH3O2<=>TC4H8CH2CHO+CH3O2H 1.680E+13 0.000 1.940E+04 REV/ 7.846E+13 -0.500 6.642E+03 / NEOC5H11CO<=>NEOC5H11+CO 2.433E+17 -1.270 1.344E+04 REV/ 1.500E+11 0.000 4.810E+03 / NEOC5H11CO<=>TC4H9+CH2CO 3.657E+16 -1.030 3.487E+04 REV/ 1.000E+11 0.000 9.200E+03 / TC4H9CHCHO<=>IC3H6CHCHO+CH3 2.285E+17 -1.080 3.177E+04 REV/ 1.000E+11 0.000 1.060E+04 / TC4H8CH2CHO<=>IC4H8+CH2CHO 6.610E+19 -2.200 2.809E+04 REV/ 1.000E+11 0.000 1.260E+04 / TC4H8CH2CHO<=>IC4H7CHO+CH3 1.673E+17 -1.170 3.451E+04 REV/ 1.000E+11 0.000 1.260E+04 / IC4H7CHO+OH<=>IC4H7CO+H2O 3.370E+12 0.000 -6.160E+02 REV/ 2.186E+12 -0.010 3.093E+04 / IC4H7CHO+OH<=>AC3H4CH2CHO+H2O 3.120E+06 2.000 -2.980E+02 REV/ 3.621E+08 1.440 3.240E+04 / IC4H7CHO+OH<=>IC3H5CHCHO+H2O 4.240E+06 2.000 -2.980E+02 REV/ 1.591E+08 1.790 3.491E+04 / IC4H7CHO+HO2<=>IC4H7CO+H2O2 3.000E+12 0.000 1.192E+04 REV/ 1.155E+13 -0.330 1.200E+04 / IC4H7CHO+HO2<=>AC3H4CH2CHO+H2O2 9.640E+03 2.600 1.391E+04 REV/ 6.642E+06 1.720 1.514E+04 / IC4H7CHO+HO2<=>IC3H5CHCHO+H2O2 9.640E+03 2.600 1.251E+04 REV/ 2.148E+06 2.070 1.626E+04 / IC4H7CHO+CH3O2<=>IC4H7CO+CH3O2H 2.800E+12 0.000 1.360E+04 REV/ 2.174E+13 -0.507 1.045E+04 / IC4H7CHO+CH3O2<=>AC3H4CH2CHO+CH3O2H 1.990E+12 0.000 1.705E+04 REV/ 5.634E+15 -1.060 1.756E+04 / IC4H7CHO+CH3O2<=>IC3H5CHCHO+CH3O2H 1.990E+12 0.000 1.595E+04 REV/ 1.822E+15 -0.710 1.898E+04 / IC4H7CO<=>IC4H7+CO 1.109E+17 -1.300 1.223E+04 REV/ 1.500E+11 0.000 4.810E+03 / IC4H7CO<=>C3H5-T+CH2CO 1.814E+16 -0.960 4.726E+04 REV/ 1.000E+11 0.000 8.600E+03 / AC3H4CH2CHO<=>C3H4-A+CH2CHO 4.132E+20 -2.360 5.247E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC3H5CHCHO+HO2<=>IC3H5CHO+HCO+OH 8.910E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC5H11CHO-B+OH<=>IC5H11CO-B+H2O 3.370E+12 0.000 -6.160E+02 REV/ 2.185E+12 0.000 3.093E+04 / IC5H11CHO-B+OH<=>IC5H10CHO-BA+H2O 1.530E+08 1.530 8.775E+03 REV/ 2.691E+07 1.540 2.819E+04 / IC5H11CHO-B+OH<=>IC5H10CHO-BC+H2O 4.670E+07 1.610 -3.500E+01 REV/ 3.872E+05 2.010 2.184E+04 / IC5H11CHO-B+OH<=>IC5H10CHO-BD+H2O 5.270E+09 0.970 1.586E+03 REV/ 9.268E+08 0.980 2.100E+04 / IC5H11CHO-B+HO2<=>IC5H11CO-B+H2O2 1.000E+12 0.000 1.192E+04 REV/ 3.849E+12 -0.330 1.200E+04 / IC5H11CHO-B+HO2<=>IC5H10CHO-BA+H2O2 5.520E+04 2.550 1.648E+04 REV/ 5.763E+04 2.240 4.432E+03 / IC5H11CHO-B+HO2<=>IC5H10CHO-BC+H2O2 2.475E+04 2.600 1.391E+04 REV/ 1.218E+03 2.670 4.322E+03 / IC5H11CHO-B+HO2<=>IC5H10CHO-BD+H2O2 2.760E+04 2.550 1.648E+04 REV/ 2.881E+04 2.240 4.432E+03 / IC5H11CHO-B+CH3O2<=>IC5H11CO-B+CH3O2H 1.000E+12 0.000 1.192E+04 REV/ 1.582E+13 -0.510 1.128E+04 / IC5H11CHO-B+CH3O2<=>IC5H10CHO-BA+CH3O2H 4.760E+04 2.550 1.649E+04 REV/ 2.042E+05 2.060 3.726E+03 / IC5H11CHO-B+CH3O2<=>IC5H10CHO-BC+CH3O2H 1.770E+12 0.000 1.705E+04 REV/ 3.580E+11 -0.100 6.744E+03 / IC5H11CHO-B+CH3O2<=>IC5H10CHO-BD+CH3O2H 6.030E+12 0.000 1.938E+04 REV/ 2.587E+13 -0.490 6.607E+03 / IC5H11CO-B<=>BC5H11+CO 1.038E+18 -1.360 9.078E+03 REV/ 1.500E+11 0.000 4.810E+03 / IC5H11CO-B<=>IC3H6CO+C2H5 3.780E+21 -2.238 3.907E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC5H10CHO-BA<=>AC5H10+HCO 5.476E+18 -1.640 2.560E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC5H10CHO-BA<=>IC3H5CHO+C2H5 1.552E+19 -1.680 2.662E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC5H10CHO-BA<=>C4H7CHO1-2+CH3 1.953E+15 -0.740 2.581E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC5H10CHO-BC<=>BC5H10+HCO 7.371E+17 -1.500 2.570E+04 REV/ 1.000E+11 0.000 1.120E+04 / IC5H10CHO-BC<=>C4H7CHO2-2+CH3 1.133E+16 0.360 2.130E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC5H10CHO-BD<=>TC3H6CHO+C2H4 5.814E+18 -1.850 2.489E+04 REV/ 2.500E+11 0.000 1.120E+04 / C4H7CHO1-2+OH<=>C4H7CO1-2+H2O 3.370E+12 0.000 -6.160E+02 REV/ 5.828E+12 0.010 3.681E+04 / C4H7CHO1-2+OH<=>C4H6CHO1-23+H2O 3.615E+07 1.640 -2.470E+02 REV/ 1.511E+09 1.420 3.498E+04 / C4H7CHO1-2+OH<=>C4H6CHO1-24+H2O 2.065E+07 1.730 7.530E+02 REV/ 4.305E+06 1.720 2.019E+04 / C4H7CHO1-2+HO2<=>C4H7CO1-2+H2O2 1.000E+12 0.000 1.192E+04 REV/ 1.027E+13 -0.310 1.788E+04 / C4H7CHO1-2+HO2<=>C4H6CHO1-23+H2O2 5.600E+12 0.000 1.770E+04 REV/ 1.389E+15 -0.550 2.146E+04 / C4H7CHO1-2+HO2<=>C4H6CHO1-24+H2O2 2.380E+04 2.550 1.649E+04 REV/ 2.946E+04 2.210 4.462E+03 / C4H7CHO1-2+CH3O2<=>C4H7CO1-2+CH3O2H 2.800E+12 0.000 1.360E+04 REV/ 1.181E+14 -0.490 1.884E+04 / C4H7CHO1-2+CH3O2<=>C4H6CHO1-23+CH3O2H 1.990E+12 0.000 1.705E+04 REV/ 2.029E+15 -0.720 2.009E+04 / C4H7CHO1-2+CH3O2<=>C4H6CHO1-24+CH3O2H 3.010E+12 0.000 1.938E+04 REV/ 1.531E+13 -0.510 6.627E+03 / C4H7CO1-2<=>C4H71-2+CO 2.125E+22 -2.495 3.734E+04 REV/ 1.500E+11 0.000 4.810E+03 / C4H6CHO1-23<=>CH2CCHCH3+HCO 8.677E+15 -0.450 5.504E+04 REV/ 1.000E+11 0.000 1.060E+04 / C4H6CHO1-24<=>C2H4+CH2CCHO 6.403E+18 -1.700 4.109E+04 REV/ 2.500E+11 0.000 8.600E+03 / C4H7CHO2-2+OH<=>C4H7CO2-2+H2O 3.370E+12 0.000 -6.160E+02 REV/ 5.586E+12 0.020 3.680E+04 / C4H7CHO2-2+OH<=>C4H6CHO2-21+H2O 8.420E+11 0.000 -7.810E+02 REV/ 1.779E+14 -0.640 3.198E+04 / C4H7CHO2-2+OH<=>C4H6CHO2-24+H2O 8.420E+11 0.000 -7.810E+02 REV/ 1.779E+14 -0.640 3.198E+04 / C4H7CHO2-2+OH<=>CH3CHO+CH3CHCHO 1.000E+11 0.000 0.000E+00 REV/ 8.906E+07 2.140 1.348E+04 / C4H7CHO2-2+HO2<=>C4H7CO2-2+H2O2 1.000E+12 0.000 1.192E+04 REV/ 9.840E+12 -0.310 1.788E+04 / C4H7CHO2-2+HO2<=>C4H6CHO2-21+H2O2 1.000E+04 2.550 1.550E+04 REV/ 1.254E+07 1.580 1.680E+04 / C4H7CHO2-2+HO2<=>C4H6CHO2-24+H2O2 1.000E+04 2.550 1.550E+04 REV/ 1.254E+07 1.580 1.680E+04 / C4H7CHO2-2+HO2<=>CH3CHO+C2H3CHO+OH 6.030E+09 0.000 7.949E+03 REV/ 1.000E+00 0.000 0.000E+00 / C4H7CHO2-2+CH3O2<=>C4H7CO2-2+CH3O2H 2.800E+12 0.000 1.360E+04 REV/ 1.132E+14 -0.480 1.884E+04 / C4H7CHO2-2+CH3O2<=>C4H6CHO2-21+CH3O2H 2.380E+04 2.550 1.649E+04 REV/ 1.226E+08 1.400 1.707E+04 / C4H7CHO2-2+CH3O2<=>C4H6CHO2-24+CH3O2H 2.380E+04 2.550 1.649E+04 REV/ 1.226E+08 1.400 1.707E+04 / C4H7CHO2-2+CH3O2<=>CH3CHO+CH3CHCO+CH3O 3.970E+11 0.000 1.705E+04 REV/ 1.000E+00 0.000 0.000E+00 / C4H7CO2-2<=>C4H72-2+CO 4.683E+20 -3.441 4.136E+04 REV/ 1.500E+11 0.000 4.810E+03 / C4H6CHO2-21<=>CH2CCHCH3+HCO 4.000E+14 0.000 1.330E+04 REV/ 3.480E+10 0.590 1.382E+04 / C4H6CHO2-24<=>CH2CCHCH3+HCO 2.852E+14 -1.580 6.054E+04 REV/ 8.000E+10 0.000 1.160E+04 / TC4H9COCH3+OH<=>TC4H9COCH2+H2O 5.100E+11 0.000 1.192E+03 REV/ 6.148E+13 -0.690 2.766E+04 / TC4H9COCH3+OH<=>TC4H8COCH3+H2O 2.290E+08 1.530 7.750E+02 REV/ 4.685E+07 1.520 2.021E+04 / TC4H9COCH3+HO2<=>TC4H9COCH2+H2O2 2.380E+04 2.550 1.550E+04 REV/ 1.703E+07 1.530 1.050E+04 / TC4H9COCH3+HO2<=>TC4H8COCH3+H2O2 3.010E+04 2.550 1.550E+04 REV/ 3.655E+04 2.220 3.472E+03 / TC4H9COCH3+CH3O2<=>TC4H9COCH2+CH3O2H 3.010E+13 0.000 1.758E+04 REV/ 8.851E+16 -1.190 1.186E+04 / TC4H9COCH3+CH3O2<=>TC4H8COCH3+CH3O2H 3.010E+04 2.550 1.550E+04 REV/ 1.502E+05 2.040 2.752E+03 / TC4H9COCH2<=>TC4H9+CH2CO 1.519E+19 -1.740 3.677E+04 REV/ 8.000E+10 0.000 9.600E+03 / TC4H8COCH3<=>IC4H8+CH3CO 1.384E+22 -2.630 2.745E+04 REV/ 8.000E+10 0.000 1.060E+04 / CH2CCHO+OH<=>CH3CO+HCO 1.000E+12 0.000 0.000E+00 REV/ 1.255E+10 0.500 3.931E+04 / CH2CCHO+HO2<=>CH2CO+HCO+OH 6.030E+09 0.000 7.949E+03 REV/ 0.000E+00 0.000 0.000E+00 / CH2CCHO+CH3O2<=>CH2CO+HCO+CH3O 3.970E+11 0.000 1.705E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC3H6CHCHO+OH<=>IC3H6CHCO+H2O 3.370E+12 0.000 -6.160E+02 REV/ 5.784E+12 0.010 3.681E+04 / IC3H6CHCHO+OH<=>AC3H5CHCHO+H2O 1.530E+08 1.530 8.775E+03 REV/ 1.907E+10 0.970 4.149E+04 / IC3H6CHCHO+OH<=>TC3H6CHO+CH2O 1.000E+11 0.000 0.000E+00 REV/ 1.394E+11 0.110 1.608E+04 / NEOC7H16<=>NC7H15+H 2.016E+17 -0.358 1.012E+05 REV/ 3.610E+13 0.000 0.000E+00 / NEOC7H16<=>OC7H15+H 1.041E+18 -0.704 9.871E+04 REV/ 3.610E+13 0.000 0.000E+00 / NEOC7H16<=>PC7H15+H 1.041E+18 -0.704 9.871E+04 REV/ 3.610E+13 0.000 0.000E+00 / NEOC7H16<=>QC7H15+H 6.730E+16 -0.358 1.012E+05 REV/ 3.610E+13 0.000 0.000E+00 / NEOC7H16<=>BC6H13+CH3 4.752E+26 -2.822 8.784E+04 REV/ 4.000E+12 0.000 -5.960E+02 / NEOC7H16<=>HC6H13+CH3 1.749E+22 -1.792 8.928E+04 REV/ 4.000E+12 0.000 -5.960E+02 / NEOC7H16<=>NEOC5H11+C2H5 5.100E+19 -0.872 8.703E+04 REV/ 4.000E+12 0.000 -5.960E+02 / NEOC7H16<=>TC4H9+NC3H7 1.069E+28 -3.166 8.726E+04 REV/ 4.000E+12 0.000 -5.960E+02 / NEOC7H16+H<=>NC7H15+H2 9.788E+05 2.768 8.147E+03 REV/ 6.998E+01 3.402 1.049E+04 / NEOC7H16+H<=>OC7H15+H2 1.300E+06 2.400 4.471E+03 REV/ 1.799E+01 3.380 9.324E+03 / NEOC7H16+H<=>PC7H15+H2 1.300E+06 2.400 4.471E+03 REV/ 1.799E+01 3.380 9.324E+03 / NEOC7H16+H<=>QC7H15+H2 9.400E+04 2.750 6.280E+03 REV/ 2.013E+01 3.384 8.621E+03 / NEOC7H16+CH3<=>NC7H15+CH4 1.356E+00 3.650 7.154E+03 REV/ 8.848E-02 3.838 1.104E+04 / NEOC7H16+CH3<=>OC7H15+CH4 8.400E+04 2.133 7.574E+03 REV/ 1.061E+03 2.667 1.397E+04 / NEOC7H16+CH3<=>PC7H15+CH4 8.400E+04 2.133 7.574E+03 REV/ 1.061E+03 2.667 1.397E+04 / NEOC7H16+CH3<=>QC7H15+CH4 4.520E-01 3.650 7.154E+03 REV/ 8.836E-02 3.838 1.104E+04 / NEOC7H16+C2H5<=>NC7H15+C2H6 1.500E+11 0.000 1.340E+04 REV/ 3.200E+11 0.000 1.230E+04 / NEOC7H16+C2H5<=>OC7H15+C2H6 5.000E+10 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / NEOC7H16+C2H5<=>PC7H15+C2H6 5.000E+10 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / NEOC7H16+C2H5<=>QC7H15+C2H6 5.000E+10 0.000 1.340E+04 REV/ 3.200E+11 0.000 1.230E+04 / NEOC7H16+NC7H15<=>OC7H15+NEOC7H16 5.000E+10 0.000 1.040E+04 REV/ 2.250E+11 0.000 1.230E+04 / NEOC7H16+NC7H15<=>PC7H15+NEOC7H16 5.000E+10 0.000 1.040E+04 REV/ 2.250E+11 0.000 1.230E+04 / NEOC7H16+NC7H15<=>QC7H15+NEOC7H16 7.500E+10 0.000 1.230E+04 REV/ 2.250E+11 0.000 1.230E+04 / NEOC7H16+OC7H15<=>PC7H15+NEOC7H16 5.000E+10 0.000 1.040E+04 REV/ 5.000E+10 0.000 1.040E+04 / NEOC7H16+OC7H15<=>QC7H15+NEOC7H16 7.500E+10 0.000 1.230E+04 REV/ 5.000E+10 0.000 1.040E+04 / NEOC7H16+PC7H15<=>QC7H15+NEOC7H16 7.500E+10 0.000 1.230E+04 REV/ 5.000E+10 0.000 1.040E+04 / NEOC7H16+O<=>NC7H15+OH 4.046E+07 2.034 5.136E+03 REV/ 1.518E+03 2.648 6.065E+03 / NEOC7H16+O<=>OC7H15+OH 5.946E+05 2.439 2.846E+03 REV/ 4.320E+00 3.399 6.287E+03 / NEOC7H16+O<=>PC7H15+OH 5.946E+05 2.439 2.846E+03 REV/ 4.320E+00 3.399 6.287E+03 / NEOC7H16+O<=>QC7H15+OH 1.046E+06 2.424 4.766E+03 REV/ 1.176E+02 3.038 5.695E+03 / NEOC7H16+OH<=>NC7H15+H2O 2.372E+07 1.800 2.981E+02 REV/ 1.804E+04 2.328 1.753E+04 / NEOC7H16+OH<=>OC7H15+H2O 4.680E+07 1.610 -3.500E+01 REV/ 6.893E+03 2.484 1.971E+04 / NEOC7H16+OH<=>PC7H15+H2O 4.680E+07 1.610 -3.500E+01 REV/ 6.893E+03 2.484 1.971E+04 / NEOC7H16+OH<=>QC7H15+H2O 5.270E+09 0.970 1.586E+03 REV/ 1.201E+07 1.498 1.882E+04 / NEOC7H16+HO2<=>NC7H15+H2O2 8.100E+04 2.500 1.668E+04 REV/ 3.352E+03 2.439 3.021E+03 / NEOC7H16+HO2<=>OC7H15+H2O2 5.880E+04 2.500 1.486E+04 REV/ 4.711E+02 2.785 3.715E+03 / NEOC7H16+HO2<=>PC7H15+H2O2 5.880E+04 2.500 1.486E+04 REV/ 4.711E+02 2.785 3.715E+03 / NEOC7H16+HO2<=>QC7H15+H2O2 4.050E+04 2.500 1.669E+04 REV/ 5.021E+03 2.439 3.031E+03 / NEOC7H16+CH3O<=>NC7H15+CH3OH 4.800E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / NEOC7H16+CH3O<=>OC7H15+CH3OH 1.100E+11 0.000 5.000E+03 REV/ 8.900E+09 0.000 7.200E+03 / NEOC7H16+CH3O<=>PC7H15+CH3OH 1.100E+11 0.000 5.000E+03 REV/ 8.900E+09 0.000 7.200E+03 / NEOC7H16+CH3O<=>QC7H15+CH3OH 1.600E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / NEOC7H16+O2<=>NC7H15+HO2 6.300E+13 0.000 5.280E+04 REV/ 2.363E+10 0.286 4.570E+02 / NEOC7H16+O2<=>OC7H15+HO2 1.400E+13 0.000 5.016E+04 REV/ 1.017E+09 0.632 3.190E+02 / NEOC7H16+O2<=>PC7H15+HO2 1.400E+13 0.000 5.016E+04 REV/ 1.017E+09 0.632 3.190E+02 / NEOC7H16+O2<=>QC7H15+HO2 2.100E+13 0.000 5.280E+04 REV/ 2.360E+10 0.286 4.570E+02 / NEOC7H16+C2H3<=>NC7H15+C2H4 1.500E+12 0.000 1.800E+04 REV/ 2.600E+12 0.000 2.540E+04 / NEOC7H16+C2H3<=>OC7H15+C2H4 4.000E+11 0.000 1.680E+04 REV/ 2.000E+12 0.000 2.420E+04 / NEOC7H16+C2H3<=>PC7H15+C2H4 4.000E+11 0.000 1.680E+04 REV/ 2.000E+12 0.000 2.420E+04 / NEOC7H16+C2H3<=>QC7H15+C2H4 5.000E+11 0.000 1.800E+04 REV/ 2.600E+12 0.000 2.540E+04 / NEOC7H16+CH3O2<=>NC7H15+CH3O2H 8.100E+04 2.500 1.668E+04 REV/ 6.521E+04 1.994 1.426E+03 / NEOC7H16+CH3O2<=>OC7H15+CH3O2H 5.880E+04 2.500 1.486E+04 REV/ 9.166E+03 2.340 2.120E+03 / NEOC7H16+CH3O2<=>PC7H15+CH3O2H 5.880E+04 2.500 1.486E+04 REV/ 9.166E+03 2.340 2.120E+03 / NEOC7H16+CH3O2<=>QC7H15+CH3O2H 4.050E+04 2.500 1.669E+04 REV/ 9.768E+04 1.994 1.436E+03 / NEOC7H16+NC7H15O2<=>NC7H15+NC7H15O2H 2.520E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+OC7H15O2<=>NC7H15+OC7H15O2H 2.520E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+PC7H15O2<=>NC7H15+PC7H15O2H 2.520E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+QC7H15O2<=>NC7H15+QC7H15O2H 2.520E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+NC7H15O2<=>OC7H15+NC7H15O2H 5.600E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+OC7H15O2<=>OC7H15+OC7H15O2H 5.600E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+PC7H15O2<=>OC7H15+PC7H15O2H 5.600E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+QC7H15O2<=>OC7H15+QC7H15O2H 5.600E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+NC7H15O2<=>PC7H15+NC7H15O2H 5.600E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+OC7H15O2<=>PC7H15+OC7H15O2H 5.600E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+PC7H15O2<=>PC7H15+PC7H15O2H 5.600E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+QC7H15O2<=>PC7H15+QC7H15O2H 5.600E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+NC7H15O2<=>QC7H15+NC7H15O2H 8.400E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+OC7H15O2<=>QC7H15+OC7H15O2H 8.400E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+PC7H15O2<=>QC7H15+PC7H15O2H 8.400E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+QC7H15O2<=>QC7H15+QC7H15O2H 8.400E+12 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / NEOC7H16+O2CHO<=>NC7H15+HO2CHO 2.520E+13 0.000 2.044E+04 REV/ 5.743E+02 2.300 3.066E+03 / NEOC7H16+O2CHO<=>OC7H15+HO2CHO 5.600E+12 0.000 1.769E+04 REV/ 2.471E+01 2.640 2.829E+03 / NEOC7H16+O2CHO<=>PC7H15+HO2CHO 5.600E+12 0.000 1.769E+04 REV/ 2.471E+01 2.640 2.829E+03 / NEOC7H16+O2CHO<=>QC7H15+HO2CHO 8.400E+12 0.000 2.044E+04 REV/ 5.735E+02 2.300 3.066E+03 / NC7H15<=>IC4H8+NC3H7 7.638E+22 -2.615 3.257E+04 REV/ 1.500E+11 0.000 1.060E+04 / NC7H15<=>AC6H12+CH3 1.250E+21 -2.183 3.428E+04 REV/ 1.500E+11 0.000 1.060E+04 / OC7H15<=>BC6H12+CH3 4.955E+20 -2.013 3.392E+04 REV/ 1.500E+11 0.000 1.060E+04 / OC7H15<=>NEOC6H12+CH3 2.373E+17 -1.354 3.250E+04 REV/ 1.500E+11 0.000 7.200E+03 / OC7H15<=>OC7H14+H 3.331E+13 -0.086 3.626E+04 REV/ 2.600E+13 0.000 2.500E+03 / PC7H15<=>TC4H9+C3H6 2.308E+23 -2.801 2.934E+04 REV/ 1.500E+11 0.000 7.200E+03 / PC7H15<=>PC7H14+H 1.528E+13 0.097 3.681E+04 REV/ 2.600E+13 0.000 1.200E+03 / PC7H15<=>OC7H14+H 1.281E+13 -0.086 3.626E+04 REV/ 1.000E+13 0.000 2.500E+03 / QC7H15<=>C2H4+NEOC5H11 4.061E+15 -0.634 2.910E+04 REV/ 3.300E+11 0.000 7.200E+03 / QC7H15<=>PC7H14+H 2.364E+14 -0.249 3.560E+04 REV/ 2.600E+13 0.000 2.500E+03 / OC7H15+O2<=>OC7H14+HO2 3.000E-29 0.000 3.000E+03 REV/ 2.000E-29 0.000 1.750E+04 / PC7H15+O2<=>OC7H14+HO2 3.000E-29 0.000 3.000E+03 REV/ 2.000E-29 0.000 1.750E+04 / PC7H15+O2<=>PC7H14+HO2 4.500E-29 0.000 5.020E+03 REV/ 2.000E-29 0.000 1.750E+04 / QC7H15+O2<=>PC7H14+HO2 3.000E-29 0.000 3.000E+03 REV/ 2.000E-29 0.000 1.750E+04 / NC7H15<=>PC7H15 2.000E+11 0.000 1.810E+04 REV/ 9.000E+11 0.000 2.110E+04 / NC7H15<=>QC7H15 3.000E+11 0.000 1.410E+04 REV/ 9.000E+11 0.000 1.410E+04 / NC7H15+HO2<=>NC7H15O+OH 7.000E+12 0.000 -1.000E+03 REV/ 3.341E+15 -0.565 2.595E+04 / OC7H15+HO2<=>OC7H15O+OH 7.000E+12 0.000 -1.000E+03 REV/ 3.083E+17 -1.147 2.786E+04 / PC7H15+HO2<=>PC7H15O+OH 7.000E+12 0.000 -1.000E+03 REV/ 3.083E+17 -1.147 2.786E+04 / QC7H15+HO2<=>QC7H15O+OH 7.000E+12 0.000 -1.000E+03 REV/ 3.340E+15 -0.565 2.595E+04 / NC7H15+CH3O2<=>NC7H15O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 2.090E+14 -0.266 3.019E+04 / OC7H15+CH3O2<=>OC7H15O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 1.928E+16 -0.849 3.210E+04 / PC7H15+CH3O2<=>PC7H15O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 1.928E+16 -0.849 3.210E+04 / QC7H15+CH3O2<=>QC7H15O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 2.089E+14 -0.266 3.019E+04 / PC7H14<=>TC4H9+C3H5-A 1.861E+27 -3.388 7.428E+04 REV/ 7.220E+14 -0.750 -1.310E+02 / OC7H14<=>CC6H11-B+CH3 3.087E+24 -2.516 7.410E+04 REV/ 1.020E+14 -0.320 -1.310E+02 / OC7H14+OH<=>C2H5CHO+TC4H9 2.000E+10 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / OC7H14+OH<=>NEOC5H11+CH3CHO 2.000E+10 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / PC7H14+OH<=>NEOC5H11+CH3CHO 2.000E+10 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / PC7H14+OH<=>CH2O+HC6H13 2.000E+10 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / OC7H14+O<=>TC4H9+HCO+C2H4 2.000E+10 0.000 -1.050E+03 REV/ 0.000E+00 0.000 0.000E+00 / PC7H14+O<=>CH2O+NEOC6H12 2.000E+10 0.000 -1.050E+03 REV/ 0.000E+00 0.000 0.000E+00 / OC7H14+H<=>OC7H13-N+H2 1.995E+06 2.540 6.756E+03 REV/ 3.105E+04 2.540 1.112E+04 / OC7H14+H<=>PC7H13-O+H2 1.730E+04 2.500 2.492E+03 REV/ 4.865E+05 2.060 2.085E+04 / OC7H14+OH<=>OC7H13-N+H2O 1.581E+10 0.970 1.586E+03 REV/ 1.065E+09 0.970 2.110E+04 / OC7H14+OH<=>PC7H13-O+H2O 3.120E+06 2.000 -2.980E+02 REV/ 3.799E+08 1.560 3.322E+04 / PC7H14+H<=>PC7H13-N+H2 1.995E+06 2.540 6.756E+03 REV/ 3.087E+04 2.540 1.112E+04 / PC7H14+H<=>PC7H13-O+H2 3.376E+05 2.360 2.070E+02 REV/ 4.354E+06 2.100 2.042E+04 / PC7H14+OH<=>PC7H13-N+H2O 1.581E+10 0.970 1.586E+03 REV/ 1.059E+09 0.960 2.110E+04 / PC7H14+OH<=>PC7H13-O+H2O 2.764E+04 2.640 -1.919E+03 REV/ 1.543E+06 2.380 3.345E+04 / OC7H13-N<=>IC4H8+C3H5-S 3.475E+21 -2.390 4.467E+04 REV/ 1.000E+11 0.000 1.060E+04 / PC7H13-N<=>IC4H8+C3H5-A 4.890E+19 -2.090 1.939E+04 REV/ 1.000E+11 0.000 1.060E+04 / PC7H13-O<=>PC7H13-N 4.172E+11 0.000 2.640E+04 REV/ 5.006E+08 0.250 1.055E+04 / PC7H13-O+HO2<=>PC7H13O-O+OH 9.640E+12 0.000 0.000E+00 REV/ 8.725E+15 -1.120 1.569E+04 / PC7H13-O+CH3O2<=>PC7H13O-O+CH3O 9.640E+12 0.000 0.000E+00 REV/ 8.522E+17 -1.700 2.045E+04 / PC7H13-O+C2H5O2<=>PC7H13O-O+C2H5O 9.640E+12 0.000 0.000E+00 REV/ 5.579E+14 -0.770 1.829E+04 / PC7H13O-O<=>C2H3CHO+TC4H9 4.556E+21 -2.340 7.565E+03 REV/ 1.000E+11 0.000 9.600E+03 / PC7H13O-O<=>TC4H9CHO+C2H3 8.531E+17 -1.500 2.433E+04 REV/ 1.000E+11 0.000 9.600E+03 / NC7H15O2<=>NC7H15+O2 1.485E+20 -1.713 3.579E+04 REV/ 1.240E+12 0.000 0.000E+00 / OC7H15O2<=>OC7H15+O2 2.759E+22 -2.386 3.811E+04 REV/ 1.250E+12 0.000 0.000E+00 / PC7H15O2<=>PC7H15+O2 2.759E+22 -2.386 3.811E+04 REV/ 1.250E+12 0.000 0.000E+00 / QC7H15O2<=>QC7H15+O2 5.411E+20 -1.713 3.579E+04 REV/ 4.520E+12 0.000 0.000E+00 / NC7H15+NC7H15O2<=>NC7H15O+NC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 9.743E+13 -0.209 2.943E+04 / NC7H15+OC7H15O2<=>NC7H15O+OC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 4.876E+13 -0.119 2.903E+04 / NC7H15+PC7H15O2<=>NC7H15O+PC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 4.876E+13 -0.119 2.903E+04 / NC7H15+QC7H15O2<=>NC7H15O+QC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 9.741E+13 -0.209 2.943E+04 / OC7H15+NC7H15O2<=>OC7H15O+NC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 8.991E+15 -0.792 3.135E+04 / OC7H15+OC7H15O2<=>OC7H15O+OC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 4.500E+15 -0.701 3.095E+04 / OC7H15+PC7H15O2<=>OC7H15O+PC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 4.500E+15 -0.701 3.095E+04 / OC7H15+QC7H15O2<=>OC7H15O+QC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 8.989E+15 -0.792 3.135E+04 / PC7H15+NC7H15O2<=>PC7H15O+NC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 8.991E+15 -0.792 3.135E+04 / PC7H15+OC7H15O2<=>PC7H15O+OC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 4.500E+15 -0.701 3.095E+04 / PC7H15+PC7H15O2<=>PC7H15O+PC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 4.500E+15 -0.701 3.095E+04 / PC7H15+QC7H15O2<=>PC7H15O+QC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 8.989E+15 -0.792 3.135E+04 / QC7H15+NC7H15O2<=>QC7H15O+NC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 9.739E+13 -0.209 2.943E+04 / QC7H15+OC7H15O2<=>QC7H15O+OC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 4.874E+13 -0.119 2.903E+04 / QC7H15+PC7H15O2<=>QC7H15O+PC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 4.874E+13 -0.119 2.903E+04 / QC7H15+QC7H15O2<=>QC7H15O+QC7H15O 7.000E+12 0.000 -1.000E+03 REV/ 9.736E+13 -0.209 2.943E+04 / NC7H15O2+HO2<=>NC7H15O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.740E+13 -0.792 3.361E+04 / OC7H15O2+HO2<=>OC7H15O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.527E+13 -0.816 3.364E+04 / PC7H15O2+HO2<=>PC7H15O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.527E+13 -0.816 3.364E+04 / QC7H15O2+HO2<=>QC7H15O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.742E+13 -0.792 3.361E+04 / NC7H15O2+H2O2<=>NC7H15O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / OC7H15O2+H2O2<=>OC7H15O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / PC7H15O2+H2O2<=>PC7H15O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / QC7H15O2+H2O2<=>QC7H15O2H+HO2 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / NC7H15O2+CH3O2<=>NC7H15O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / OC7H15O2+CH3O2<=>OC7H15O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / PC7H15O2+CH3O2<=>PC7H15O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / QC7H15O2+CH3O2<=>QC7H15O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / NC7H15O2+NC7H15O2<=>O2+NC7H15O+NC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / NC7H15O2+OC7H15O2<=>O2+NC7H15O+OC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / NC7H15O2+PC7H15O2<=>O2+NC7H15O+PC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / NC7H15O2+QC7H15O2<=>O2+NC7H15O+QC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / OC7H15O2+OC7H15O2<=>O2+OC7H15O+OC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / OC7H15O2+PC7H15O2<=>O2+OC7H15O+PC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / OC7H15O2+QC7H15O2<=>O2+OC7H15O+QC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / PC7H15O2+PC7H15O2<=>O2+PC7H15O+PC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / PC7H15O2+QC7H15O2<=>O2+PC7H15O+QC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / QC7H15O2+QC7H15O2<=>O2+QC7H15O+QC7H15O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / NC7H15O2H<=>NC7H15O+OH 1.000E+16 0.000 3.900E+04 REV/ 1.865E+07 1.940 -6.732E+03 / OC7H15O2H<=>OC7H15O+OH 1.000E+16 0.000 3.900E+04 REV/ 7.714E+06 2.055 -7.162E+03 / PC7H15O2H<=>PC7H15O+OH 1.000E+16 0.000 3.900E+04 REV/ 7.714E+06 2.055 -7.162E+03 / QC7H15O2H<=>QC7H15O+OH 1.000E+16 0.000 3.900E+04 REV/ 1.864E+07 1.940 -6.732E+03 / NC7H15O<=>CH2O+BC6H13 5.314E+24 -3.295 2.312E+04 REV/ 5.000E+10 0.000 1.190E+04 / OC7H15O<=>C2H5CHO+TC4H9 6.383E+21 -2.171 1.814E+04 REV/ 6.250E+10 0.000 1.290E+04 / OC7H15O<=>C2H5+TC4H9CHO 9.787E+21 -2.518 2.272E+04 REV/ 8.500E+10 0.000 1.290E+04 / PC7H15O<=>CH3CHO+NEOC5H11 7.500E+17 -1.279 1.887E+04 REV/ 5.000E+10 0.000 1.290E+04 / QC7H15O<=>CH2O+HC6H13 5.855E+20 -2.265 2.456E+04 REV/ 5.000E+10 0.000 1.190E+04 / NC7H15O2<=>NC7H14OOH-N2 7.500E+10 0.000 2.440E+04 REV/ 1.828E+11 -0.509 8.940E+03 / NC7H15O2<=>NC7H14OOH-O 2.500E+10 0.000 2.085E+04 REV/ 2.335E+09 -0.092 7.830E+03 / NC7H15O2<=>NC7H14OOH-P 3.125E+09 0.000 1.905E+04 REV/ 2.918E+08 -0.092 6.030E+03 / NC7H15O2<=>NC7H14OOH-Q 5.860E+08 0.000 2.555E+04 REV/ 1.428E+09 -0.509 1.009E+04 / OC7H15O2<=>OC7H14OOH-N 1.125E+11 0.000 2.440E+04 REV/ 1.047E+11 -0.526 8.960E+03 / OC7H15O2<=>OC7H14OOH-P 2.000E+11 0.000 2.685E+04 REV/ 1.455E+10 -0.056 1.380E+04 / OC7H15O2<=>OC7H14OOH-Q 3.750E+10 0.000 2.440E+04 REV/ 1.046E+11 -0.526 8.960E+03 / PC7H15O2<=>PC7H14OOH-N 1.406E+10 0.000 2.235E+04 REV/ 1.309E+10 -0.526 6.910E+03 / PC7H15O2<=>PC7H14OOH-O 2.000E+11 0.000 2.685E+04 REV/ 1.455E+10 -0.056 1.380E+04 / PC7H15O2<=>PC7H14OOH-Q 3.000E+11 0.000 2.940E+04 REV/ 8.366E+11 -0.526 1.396E+04 / QC7H15O2<=>QC7H14OOH-N 1.758E+09 0.000 2.555E+04 REV/ 1.430E+09 -0.509 1.009E+04 / QC7H15O2<=>QC7H14OOH-O 2.500E+10 0.000 2.085E+04 REV/ 2.334E+09 -0.092 7.830E+03 / QC7H15O2<=>QC7H14OOH-P 2.000E+11 0.000 2.685E+04 REV/ 1.868E+10 -0.092 1.383E+04 / OC7H15O2<=>OC7H14+HO2 5.044E+38 -8.110 4.049E+04 REV/ 3.736E+28 -5.710 1.749E+04 / PC7H15O2<=>OC7H14+HO2 5.044E+38 -8.110 4.049E+04 REV/ 3.736E+28 -5.710 1.749E+04 / PC7H15O2<=>PC7H14+HO2 5.075E+42 -9.410 4.149E+04 REV/ 8.197E+32 -7.193 1.664E+04 / QC7H15O2<=>PC7H14+HO2 5.044E+38 -8.110 4.049E+04 REV/ 9.710E+29 -6.220 2.047E+04 / NC7H14OOH-N2<=>N-NC7H14O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC7H14OOH-O<=>N-OC7H14O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC7H14OOH-P<=>N-PC7H14O+OH 9.375E+09 0.000 7.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / NC7H14OOH-Q<=>N-QC7H14O+OH 1.172E+09 0.000 1.800E+03 REV/ 0.000E+00 0.000 0.000E+00 / OC7H14OOH-N<=>N-OC7H14O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / OC7H14OOH-P<=>O-PC7H14O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / OC7H14OOH-Q<=>O-QC7H14O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / PC7H14OOH-N<=>N-PC7H14O+OH 9.375E+09 0.000 6.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / PC7H14OOH-O<=>O-PC7H14O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / PC7H14OOH-Q<=>P-QC7H14O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / QC7H14OOH-N<=>N-QC7H14O+OH 1.172E+09 0.000 1.800E+03 REV/ 0.000E+00 0.000 0.000E+00 / QC7H14OOH-O<=>O-QC7H14O+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / QC7H14OOH-P<=>P-QC7H14O+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / OC7H14OOH-P<=>OC7H14+HO2 1.231E+20 -2.456 2.335E+04 REV/ 1.253E+11 0.000 1.340E+04 / PC7H14OOH-O<=>OC7H14+HO2 1.231E+20 -2.456 2.335E+04 REV/ 1.253E+11 0.000 1.340E+04 / PC7H14OOH-Q<=>PC7H14+HO2 7.520E+21 -2.744 2.277E+04 REV/ 4.355E+11 0.000 1.336E+04 / QC7H14OOH-P<=>PC7H14+HO2 2.113E+19 -1.982 2.036E+04 REV/ 4.355E+11 0.000 1.336E+04 / NC7H14OOH-N2<=>OH+CH2O+AC6H12 5.000E+13 0.000 2.550E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC7H14OOH-O<=>OH+CH2O+BC6H12 5.000E+13 0.000 2.550E+04 REV/ 0.000E+00 0.000 0.000E+00 / OC7H14OOH-N<=>OH+C2H5CHO+IC4H8 5.000E+13 0.000 2.550E+04 REV/ 0.000E+00 0.000 0.000E+00 / OC7H14OOH-Q<=>OH+TC4H9CHO+C2H4 5.000E+13 0.000 2.550E+04 REV/ 0.000E+00 0.000 0.000E+00 / QC7H14OOH-O<=>OH+CH2O+NEOC6H12 5.000E+13 0.000 2.550E+04 REV/ 0.000E+00 0.000 0.000E+00 / NC7H14OOH-N2O2<=>NC7H14OOH-N2+O2 9.198E+19 -1.647 3.572E+04 REV/ 1.240E+12 0.000 0.000E+00 / NC7H14OOH-OO2<=>NC7H14OOH-O+O2 2.803E+22 -2.340 3.806E+04 REV/ 1.750E+12 0.000 0.000E+00 / NC7H14OOH-PO2<=>NC7H14OOH-P+O2 2.803E+22 -2.340 3.806E+04 REV/ 1.750E+12 0.000 0.000E+00 / NC7H14OOH-QO2<=>NC7H14OOH-Q+O2 3.353E+20 -1.647 3.572E+04 REV/ 4.520E+12 0.000 0.000E+00 / OC7H14OOH-NO2<=>OC7H14OOH-N+O2 5.582E+19 -1.578 3.565E+04 REV/ 1.240E+12 0.000 0.000E+00 / OC7H14OOH-PO2<=>OC7H14OOH-P+O2 2.100E+22 -2.302 3.802E+04 REV/ 1.750E+12 0.000 0.000E+00 / OC7H14OOH-QO2<=>OC7H14OOH-Q+O2 2.034E+20 -1.578 3.565E+04 REV/ 4.520E+12 0.000 0.000E+00 / PC7H14OOH-NO2<=>PC7H14OOH-N+O2 5.582E+19 -1.578 3.565E+04 REV/ 1.240E+12 0.000 0.000E+00 / PC7H14OOH-OO2<=>PC7H14OOH-O+O2 2.100E+22 -2.302 3.802E+04 REV/ 1.750E+12 0.000 0.000E+00 / PC7H14OOH-QO2<=>PC7H14OOH-Q+O2 2.034E+20 -1.578 3.565E+04 REV/ 4.520E+12 0.000 0.000E+00 / QC7H14OOH-NO2<=>QC7H14OOH-N+O2 3.353E+20 -1.647 3.572E+04 REV/ 4.520E+12 0.000 0.000E+00 / QC7H14OOH-OO2<=>QC7H14OOH-O+O2 2.803E+22 -2.340 3.806E+04 REV/ 1.750E+12 0.000 0.000E+00 / QC7H14OOH-PO2<=>QC7H14OOH-P+O2 2.803E+22 -2.340 3.806E+04 REV/ 1.750E+12 0.000 0.000E+00 / NC7H14OOH-N2O2<=>NEOC7KETNN+OH 2.500E+10 0.000 2.140E+04 REV/ 9.843E+02 1.457 4.373E+04 / NC7H14OOH-OO2<=>NEOC7KETNO+OH 2.500E+10 0.000 2.140E+04 REV/ 3.234E+03 1.388 4.379E+04 / NC7H14OOH-PO2<=>NEOC7KETNP+OH 3.125E+09 0.000 1.935E+04 REV/ 4.042E+02 1.388 4.174E+04 / NC7H14OOH-QO2<=>NEOC7KETNQ+OH 3.906E+08 0.000 2.255E+04 REV/ 3.065E+01 1.457 4.488E+04 / OC7H14OOH-NO2<=>NEOC7KETON+OH 1.250E+10 0.000 1.785E+04 REV/ 9.351E+01 1.834 4.317E+04 / OC7H14OOH-PO2<=>NEOC7KETOP+OH 1.000E+11 0.000 2.385E+04 REV/ 2.755E+03 1.631 4.837E+04 / OC7H14OOH-QO2<=>NEOC7KETOQ+OH 1.250E+10 0.000 1.785E+04 REV/ 9.357E+01 1.834 4.317E+04 / PC7H14OOH-NO2<=>NEOC7KETPN+OH 1.563E+09 0.000 1.605E+04 REV/ 8.385E+00 1.903 4.223E+04 / PC7H14OOH-OO2<=>NEOC7KETPO+OH 1.000E+11 0.000 2.385E+04 REV/ 1.803E+03 1.714 4.917E+04 / PC7H14OOH-QO2<=>NEOC7KETPQ+OH 1.000E+11 0.000 2.385E+04 REV/ 2.473E+02 1.888 5.003E+04 / QC7H14OOH-NO2<=>NEOC7KETQN+OH 3.906E+08 0.000 2.255E+04 REV/ 1.899E+01 1.511 4.587E+04 / QC7H14OOH-OO2<=>NEOC7KETQO+OH 2.500E+10 0.000 2.140E+04 REV/ 9.338E+02 1.546 4.468E+04 / QC7H14OOH-PO2<=>NEOC7KETQP+OH 2.000E+11 0.000 2.640E+04 REV/ 2.367E+04 1.366 4.890E+04 / NEOC7KETNN<=>CH2O+C5H10CHO2-2+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETNO<=>C2H5CHO+TC3H6CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETNP<=>CH3CHO+TC4H8CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETNQ<=>CH2O+IC5H10CHO-BD+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETON<=>CH2O+TC3H6COC2H5+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETOP<=>CH3CHO+TC4H9CO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETOQ<=>CH2O+TC4H9COCH2+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETPN<=>CH2O+TC3H6CH2COCH3+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETPO<=>TC4H9CHO+CH3CO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETPQ<=>CH2O+NEOC5H11CO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETQN<=>CH2O+BC5H10CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETQO<=>TC4H9CHO+CH2CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / NEOC7KETQP<=>NEOC5H11CHO+HCO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / N-NC7H14O+OH<=>AC6H12+HCO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / N-OC7H14O+OH<=>BC6H12+HCO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / N-PC7H14O+OH<=>C3H6+TC3H6CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / N-QC7H14O+OH<=>C2H4+TC4H8CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / O-PC7H14O+OH<=>CH3CHCO+TC4H9+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / O-QC7H14O+OH<=>NEOC6H12+HCO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / P-QC7H14O+OH<=>C2H3CHO+TC4H9+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / N-NC7H14O+OH<=>AC6H11-C+CH2O+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / N-OC7H14O+OH<=>IC4H8+C2H5CO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / N-PC7H14O+OH<=>IC4H8+CH3COCH2+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / N-QC7H14O+OH<=>IC4H8+CH2CH2CHO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / O-PC7H14O+OH<=>TC4H9CO+C2H4+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / O-QC7H14O+OH<=>C2H4+TC4H9CO+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / P-QC7H14O+OH<=>CH2CO+NEOC5H11+H2O 2.500E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / N-NC7H14O+HO2<=>AC6H12+HCO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / N-OC7H14O+HO2<=>BC6H12+HCO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / N-PC7H14O+HO2<=>C3H6+TC3H6CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / N-QC7H14O+HO2<=>C2H4+TC4H8CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / O-PC7H14O+HO2<=>CH3CHCO+TC4H9+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / O-QC7H14O+HO2<=>NEOC6H12+HCO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / P-QC7H14O+HO2<=>C2H3CHO+TC4H9+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / N-NC7H14O+HO2<=>AC6H11-C+CH2O+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / N-OC7H14O+HO2<=>IC4H8+C2H5CO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / N-PC7H14O+HO2<=>IC4H8+CH3COCH2+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / N-QC7H14O+HO2<=>IC4H8+CH2CH2CHO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / O-PC7H14O+HO2<=>TC4H9CO+C2H4+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / O-QC7H14O+HO2<=>C2H4+TC4H9CO+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / P-QC7H14O+HO2<=>CH2CO+NEOC5H11+H2O2 5.000E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / OC7H14OH<=>OC7H14+OH 1.073E+16 -1.000 3.021E+04 REV/ 1.000E+12 0.000 -1.042E+03 / OO2C7H14OH<=>OC7H14OH+O2 5.892E+21 -2.080 3.789E+04 REV/ 2.000E+12 0.000 0.000E+00 / OO2C7H14OH<=>TC4H9CHO+CH3CHO+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / PC7H14OH<=>PC7H14+OH 6.108E+14 -0.540 2.763E+04 REV/ 1.000E+12 0.000 -1.042E+03 / PO2C7H14OH<=>PC7H14OH+O2 2.416E+21 -1.960 3.780E+04 REV/ 2.000E+12 0.000 0.000E+00 / PO2C7H14OH<=>NEOC5H11CHO+CH2O+OH 2.500E+10 0.000 1.886E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8H18<=>AC8H17+H 5.748E+17 -0.360 1.012E+05 REV/ 1.000E+14 0.000 0.000E+00 / IC8H18<=>BC8H17+H 3.299E+18 -0.721 9.873E+04 REV/ 1.000E+14 0.000 0.000E+00 / IC8H18<=>CC8H17+H 1.146E+19 -0.941 9.543E+04 REV/ 1.000E+14 0.000 0.000E+00 / IC8H18<=>DC8H17+H 1.919E+17 -0.360 1.004E+05 REV/ 1.000E+14 0.000 0.000E+00 / IC8H18<=>YC7H15+CH3 1.635E+27 -2.794 8.393E+04 REV/ 1.630E+13 0.000 -5.960E+02 / IC8H18<=>PC7H15+CH3 1.376E+26 -2.591 8.586E+04 REV/ 1.930E+14 -0.320 0.000E+00 / IC8H18<=>TC4H9+IC4H9 7.828E+29 -3.925 8.415E+04 REV/ 3.590E+14 -0.750 0.000E+00 / IC8H18<=>NEOC5H11+IC3H7 2.455E+23 -2.013 8.340E+04 REV/ 3.590E+14 -0.750 0.000E+00 / IC8H18+H<=>AC8H17+H2 7.341E+05 2.768 8.147E+03 REV/ 5.100E+01 3.404 1.048E+04 / IC8H18+H<=>BC8H17+H2 5.736E+05 2.491 4.124E+03 REV/ 6.942E+00 3.488 8.954E+03 / IC8H18+H<=>CC8H17+H2 6.020E+05 2.400 2.583E+03 REV/ 2.097E+00 3.617 1.071E+04 / IC8H18+H<=>DC8H17+H2 1.880E+05 2.750 6.280E+03 REV/ 3.911E+01 3.386 9.417E+03 / IC8H18+O<=>AC8H17+OH 8.550E+03 3.050 3.123E+03 REV/ 3.118E-01 3.666 4.048E+03 / IC8H18+O<=>BC8H17+OH 4.770E+04 2.710 2.106E+03 REV/ 3.030E-01 3.687 5.524E+03 / IC8H18+O<=>CC8H17+OH 3.830E+05 2.410 1.140E+03 REV/ 7.003E-01 3.607 7.858E+03 / IC8H18+O<=>DC8H17+OH 2.853E+05 2.500 3.645E+03 REV/ 3.116E+01 3.116 5.370E+03 / IC8H18+OH<=>AC8H17+H2O 2.630E+07 1.800 1.431E+03 IC8H18+OH<=>BC8H17+H2O 9.000E+05 2.000 -1.133E+03 REV/ 1.159E+02 2.891 1.859E+04 / IC8H18+OH<=>CC8H17+H2O 1.700E+06 1.900 -1.450E+03 REV/ 6.301E+01 3.011 2.157E+04 / IC8H18+OH<=>DC8H17+H2O 1.780E+07 1.800 1.431E+03 REV/ 3.940E+04 2.330 1.946E+04 / IC8H18+CH3<=>AC8H17+CH4 4.257E-14 8.060 4.154E+03 REV/ 2.699E-15 8.250 8.031E+03 / IC8H18+CH3<=>BC8H17+CH4 2.705E+04 2.260 7.287E+03 REV/ 2.988E+02 2.811 1.366E+04 / IC8H18+CH3<=>CC8H17+CH4 6.010E-10 6.360 8.930E+02 REV/ 1.911E-12 7.131 1.056E+04 / IC8H18+CH3<=>DC8H17+CH4 1.470E-01 3.870 6.808E+03 REV/ 2.791E-02 4.060 1.148E+04 / IC8H18+HO2<=>AC8H17+H2O2 61.2 3.59 17160 IC8H18+HO2<=>BC8H17+H2O2 63.2 3.37 13720 IC8H18+HO2<=>CC8H17+H2O2 433.2 3.01 12090 IC8H18+HO2<=>DC8H17+H2O2 40.8 3.59 17160 IC8H18+CH3O<=>AC8H17+CH3OH 4.740E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / IC8H18+CH3O<=>BC8H17+CH3OH 1.095E+11 0.000 5.000E+03 REV/ 8.900E+09 0.000 7.200E+03 / IC8H18+CH3O<=>CC8H17+CH3OH 1.900E+10 0.000 2.800E+03 REV/ 1.000E+10 0.000 5.200E+03 / IC8H18+CH3O<=>DC8H17+CH3OH 3.200E+11 0.000 7.000E+03 REV/ 1.200E+10 0.000 9.200E+03 / IC8H18+O2<=>AC8H17+HO2 6.300E+13 0.000 5.076E+04 REV/ 2.296E+10 0.288 -1.592E+03 / IC8H18+O2<=>BC8H17+HO2 1.400E+13 0.000 4.821E+04 REV/ 8.889E+08 0.649 -1.649E+03 / IC8H18+O2<=>CC8H17+HO2 7.000E+12 0.000 4.606E+04 REV/ 1.279E+08 0.869 -4.990E+02 / IC8H18+O2<=>DC8H17+HO2 4.200E+13 0.000 5.076E+04 REV/ 4.584E+10 0.288 -7.920E+02 / IC8H18+C2H5<=>AC8H17+C2H6 1.500E+11 0.000 1.340E+04 REV/ 3.200E+11 0.000 1.230E+04 / IC8H18+C2H5<=>BC8H17+C2H6 5.000E+10 0.000 1.040E+04 REV/ 1.000E+11 0.000 1.290E+04 / IC8H18+C2H5<=>CC8H17+C2H6 1.000E+11 0.000 7.900E+03 REV/ 3.000E+11 0.000 2.100E+04 / IC8H18+C2H5<=>DC8H17+C2H6 1.000E+11 0.000 1.340E+04 REV/ 3.200E+11 0.000 1.230E+04 / IC8H18+C2H3<=>AC8H17+C2H4 1.500E+12 0.000 1.800E+04 REV/ 2.570E+12 0.000 2.540E+04 / IC8H18+C2H3<=>BC8H17+C2H4 4.000E+11 0.000 1.680E+04 REV/ 2.000E+12 0.000 2.420E+04 / IC8H18+C2H3<=>CC8H17+C2H4 2.000E+11 0.000 1.430E+04 REV/ 2.500E+12 0.000 2.300E+04 / IC8H18+C2H3<=>DC8H17+C2H4 1.000E+12 0.000 1.800E+04 REV/ 2.570E+12 0.000 2.540E+04 / ! !XC7H14+CH3<=>AC8H17 1.300E+03 2.500 8.520E+03 !REV/ 1.254E+13 0.30 2.832E+04 / !IC4H8+IC4H9<=>AC8H17 6.090E+02 2.48 8.520E+03 !REV/ 2.458E+14 -0.14 2.678E+04 / !YC7H14+CH3<=>BC8H17 1.300E+03 2.500 8.520E+03 !REV/ 4.702E+12 0.48 2.821E+04 / !OC7H14+CH3<=>BC8H17 1.300E+03 2.500 8.520E+03 !REV/ 3.598E+10 0.86 2.941E+04 / !IC4H8+TC4H9<=>CC8H17 6.090E+02 2.48 6.130E+03 !REV/ 6.245E+14 -0.14 2.589E+04 / !PC7H14+CH3<=>DC8H17 1.300E+03 2.500 8.520E+03 !REV/ 2.836E+11 0.69 2.957E+04 / !C3H6+NEOC5H11<=>DC8H17 4.000E+02 2.500 8.520E+03 !REV/ 3.734E+08 1.57 2.702E+04 / ! AC8H17 = XC7H14+CH3 1.254E+13 0.30 2.832E+04 AC8H17 =IC4H8+IC4H9 2.458E+14 -0.14 2.678E+04 BC8H17 =YC7H14+CH3 4.702E+12 0.48 2.821E+04 BC8H17= OC7H14+CH3 3.598E+10 0.86 2.941E+04 CC8H17= IC4H8+TC4H9 6.245E+14 -0.14 2.589E+04 DC8H17 =PC7H14+CH3 2.836E+11 0.69 2.957E+04 DC8H17= C3H6+NEOC5H11 3.734E+08 1.57 2.702E+04 ! BC8H17<=>IC8H16+H 1.843E+12 0.376 3.524E+04 REV/ 6.250E+11 0.500 2.620E+03 / CC8H17<=>IC8H16+H 8.995E+11 0.596 3.715E+04 REV/ 1.060E+12 0.500 1.230E+03 / CC8H17<=>JC8H16+H 4.213E+11 0.777 3.669E+04 REV/ 1.060E+12 0.500 1.230E+03 / CC8H17+O2<=>IC8H16+HO2 3.000E-19 0.000 5.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / CC8H17+O2<=>JC8H16+HO2 1.500E-19 0.000 4.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / DC8H17<=>JC8H16+H 1.484E+13 0.196 3.309E+04 REV/ 6.250E+11 0.500 2.620E+03 / AC8H17<=>DC8H17 1.390E+11 0.000 1.540E+04 REV/ 4.163E+11 0.000 1.620E+04 / AC8H17<=>CC8H17 3.708E+11 0.000 2.040E+04 REV/ 1.859E+10 0.581 2.619E+04 / DC8H17+O2<=>JC8H16+HO2 2.000E-18 0.000 5.000E+03 REV/ 2.000E-19 0.000 1.750E+04 / IC8H16+H<=>IC8H15+H2 3.700E+13 0.000 3.900E+03 REV/ 3.424E+12 0.029 1.957E+04 / JC8H16+H<=>IC8H15+H2 3.700E+13 0.000 3.900E+03 REV/ 1.603E+12 0.210 1.911E+04 / IC8H16+O<=>IC8H15+OH 3.700E+13 0.000 3.900E+03 REV/ 1.797E+12 0.009 1.816E+04 / JC8H16+O<=>IC8H15+OH 3.700E+13 0.000 3.900E+03 REV/ 8.417E+11 0.190 1.770E+04 / IC8H16+OH<=>IC8H15+H2O 3.700E+13 0.000 3.900E+03 REV/ 3.643E+13 -0.077 3.446E+04 / JC8H16+OH<=>IC8H15+H2O 3.700E+13 0.000 3.900E+03 REV/ 1.706E+13 0.104 3.400E+04 / IC8H15<=>IC4H8+IC4H7-I1 8.986E+24 -2.992 5.360E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC8H16+CH3<=>IC8H15+CH4 2.000E+12 0.000 7.300E+03 REV/ 1.689E+14 -0.417 2.451E+04 / JC8H16+CH3<=>IC8H15+CH4 2.000E+12 0.000 7.300E+03 REV/ 7.911E+13 -0.236 2.405E+04 / IC8H16+OH<=>CH3COCH3+NEOC5H11 1.000E+11 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / JC8H16+OH<=>CH2O+PC7H15 1.000E+11 0.000 -4.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / JC8H16+O<=>CH2O+PC7H14 1.000E+11 0.000 -1.050E+03 REV/ 0.000E+00 0.000 0.000E+00 / IC8H18+CH3O2<=>AC8H17+CH3O2H 2.079 3.97 18280 IC8H18+CH3O2<=>BC8H17+CH3O2H 10.165 3.58 14810 IC8H18+CH3O2<=>CC8H17+CH3O2H 136.6 3.12 13190 IC8H18+CH3O2<=>DC8H17+CH3O2H 1.386 3.97 18280 IC8H18+AC8H17O2<=>AC8H17+AC8H17O2H 1.814E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+BC8H17O2<=>AC8H17+BC8H17O2H 1.814E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+CC8H17O2<=>AC8H17+CC8H17O2H 1.814E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+DC8H17O2<=>AC8H17+DC8H17O2H 1.814E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+AC8H17O2<=>BC8H17+AC8H17O2H 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+BC8H17O2<=>BC8H17+BC8H17O2H 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+CC8H17O2<=>BC8H17+CC8H17O2H 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+DC8H17O2<=>BC8H17+DC8H17O2H 4.032E+12 0.000 1.770E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+AC8H17O2<=>CC8H17+AC8H17O2H 2.000E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+BC8H17O2<=>CC8H17+BC8H17O2H 2.000E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+CC8H17O2<=>CC8H17+CC8H17O2H 2.000E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+DC8H17O2<=>CC8H17+DC8H17O2H 2.000E+12 0.000 1.600E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+AC8H17O2<=>DC8H17+AC8H17O2H 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+BC8H17O2<=>DC8H17+BC8H17O2H 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+CC8H17O2<=>DC8H17+CC8H17O2H 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+DC8H17O2<=>DC8H17+DC8H17O2H 1.210E+13 0.000 2.043E+04 REV/ 1.440E+10 0.000 1.500E+04 / IC8H18+O2CHO<=>AC8H17+HO2CHO 2.520E+13 0.000 2.044E+04 REV/ 5.581E+02 2.300 3.062E+03 / IC8H18+O2CHO<=>BC8H17+HO2CHO 5.600E+12 0.000 1.769E+04 REV/ 2.160E+01 2.660 2.806E+03 / IC8H18+O2CHO<=>CC8H17+HO2CHO 2.800E+12 0.000 1.601E+04 REV/ 3.109E+00 2.880 4.633E+03 / IC8H18+O2CHO<=>DC8H17+HO2CHO 1.680E+13 0.000 2.044E+04 REV/ 1.114E+03 2.300 3.862E+03 / IC8H18+IC4H6OH<=>AC8H17+IC4H7OH 7.050E+02 3.300 1.984E+04 REV/ 2.768E-01 3.903 6.526E+03 / IC8H18+IC4H6OH<=>BC8H17+IC4H7OH 1.568E+02 3.300 1.817E+04 REV/ 1.072E-02 4.264 7.350E+03 / IC8H18+IC4H6OH<=>CC8H17+IC4H7OH 8.440E+01 3.300 1.717E+04 REV/ 1.661E-03 4.484 9.648E+03 / IC8H18+IC4H6OH<=>DC8H17+IC4H7OH 4.700E+02 3.300 1.984E+04 REV/ 5.526E-01 3.903 7.326E+03 / AC8H17O2<=>AC8H17+O2 3.465E+20 -1.653 3.572E+04 REV/ 4.520E+12 0.000 0.000E+00 / BC8H17O2<=>BC8H17+O2 1.046E+23 -2.323 3.884E+04 REV/ 7.540E+12 0.000 0.000E+00 / CC8H17O2<=>CC8H17+O2 3.620E+24 -2.560 3.601E+04 REV/ 1.410E+13 0.000 0.000E+00 / DC8H17O2<=>DC8H17+O2 3.465E+20 -1.653 3.492E+04 REV/ 4.520E+12 0.000 0.000E+00 / AC8H17+AC8H17O2<=>AC8H17O+AC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 6.479E+13 -0.155 2.936E+04 / AC8H17+BC8H17O2<=>AC8H17O+BC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 4.991E+13 -0.123 2.823E+04 / AC8H17+CC8H17O2<=>AC8H17O+CC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 4.354E+13 -0.163 3.017E+04 / AC8H17+DC8H17O2<=>AC8H17O+DC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 3.252E+13 -0.155 2.936E+04 / BC8H17+AC8H17O2<=>BC8H17O+AC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 9.035E+15 -0.794 3.135E+04 / BC8H17+BC8H17O2<=>BC8H17O+BC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 6.960E+15 -0.761 3.022E+04 / BC8H17+CC8H17O2<=>BC8H17O+CC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 6.071E+15 -0.801 3.216E+04 / BC8H17+DC8H17O2<=>BC8H17O+DC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 4.535E+15 -0.794 3.135E+04 / CC8H17+AC8H17O2<=>CC8H17O+AC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 1.458E+17 -1.070 3.046E+04 / CC8H17+BC8H17O2<=>CC8H17O+BC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 1.123E+17 -1.038 2.933E+04 / CC8H17+CC8H17O2<=>CC8H17O+CC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 9.797E+16 -1.078 3.127E+04 / CC8H17+DC8H17O2<=>CC8H17O+DC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 7.317E+16 -1.070 3.046E+04 / DC8H17+AC8H17O2<=>DC8H17O+AC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 3.252E+13 -0.155 2.856E+04 / DC8H17+BC8H17O2<=>DC8H17O+BC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 2.505E+13 -0.123 2.743E+04 / DC8H17+CC8H17O2<=>DC8H17O+CC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 2.185E+13 -0.163 2.937E+04 / DC8H17+DC8H17O2<=>DC8H17O+DC8H17O 7.000E+12 0.000 -1.000E+03 REV/ 1.632E+13 -0.155 2.856E+04 / AC8H17+HO2<=>AC8H17O+OH 7.000E+12 0.000 -1.000E+03 REV/ 2.180E+15 -0.508 2.588E+04 / BC8H17+HO2<=>BC8H17O+OH 7.000E+12 0.000 -1.000E+03 REV/ 3.040E+17 -1.146 2.787E+04 / CC8H17+HO2<=>CC8H17O+OH 7.000E+12 0.000 -1.000E+03 REV/ 4.906E+18 -1.423 2.698E+04 / DC8H17+HO2<=>DC8H17O+OH 7.000E+12 0.000 -1.000E+03 REV/ 1.094E+15 -0.508 2.508E+04 / AC8H17+CH3O2<=>AC8H17O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 1.364E+14 -0.209 3.012E+04 / BC8H17+CH3O2<=>BC8H17O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 1.902E+16 -0.847 3.211E+04 / CC8H17+CH3O2<=>CC8H17O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 3.069E+17 -1.124 3.122E+04 / DC8H17+CH3O2<=>DC8H17O+CH3O 7.000E+12 0.000 -1.000E+03 REV/ 6.844E+13 -0.209 2.932E+04 / AC8H17O2+HO2<=>AC8H17O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.067E+13 -0.803 3.362E+04 / BC8H17O2+HO2<=>BC8H17O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.746E+13 -0.791 3.361E+04 / CC8H17O2+HO2<=>CC8H17O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.752E+13 -0.792 3.361E+04 / DC8H17O2+HO2<=>DC8H17O2H+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.068E+13 -0.803 3.362E+04 / H2O2+AC8H17O2<=>HO2+AC8H17O2H 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / H2O2+BC8H17O2<=>HO2+BC8H17O2H 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / H2O2+CC8H17O2<=>HO2+CC8H17O2H 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / H2O2+DC8H17O2<=>HO2+DC8H17O2H 2.400E+12 0.000 1.000E+04 REV/ 2.400E+12 0.000 1.000E+04 / AC8H17O2+CH3O2<=>AC8H17O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC8H17O2+CH3O2<=>BC8H17O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC8H17O2+CH3O2<=>CC8H17O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / DC8H17O2+CH3O2<=>DC8H17O+CH3O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC8H17O2+AC8H17O2<=>O2+AC8H17O+AC8H17O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC8H17O2+BC8H17O2<=>AC8H17O+BC8H17O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC8H17O2+CC8H17O2<=>AC8H17O+CC8H17O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC8H17O2+DC8H17O2<=>AC8H17O+DC8H17O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC8H17O2+BC8H17O2<=>O2+BC8H17O+BC8H17O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC8H17O2+CC8H17O2<=>BC8H17O+CC8H17O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC8H17O2+DC8H17O2<=>BC8H17O+DC8H17O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC8H17O2+CC8H17O2<=>O2+CC8H17O+CC8H17O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / CC8H17O2+DC8H17O2<=>CC8H17O+DC8H17O+O2 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / DC8H17O2+DC8H17O2<=>O2+DC8H17O+DC8H17O 1.400E+16 -1.610 1.860E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC8H17O2H<=>AC8H17O+OH 1.000E+16 0.000 3.900E+04 REV/ 1.748E+07 1.948 -6.742E+03 / BC8H17O2H<=>BC8H17O+OH 1.000E+16 0.000 3.900E+04 REV/ 1.462E+07 1.969 -7.862E+03 / CC8H17O2H<=>CC8H17O+OH 1.000E+16 0.000 3.900E+04 REV/ 1.273E+07 1.929 -5.922E+03 / DC8H17O2H<=>DC8H17O+OH 1.000E+16 0.000 3.900E+04 REV/ 8.771E+06 1.948 -6.742E+03 / AC8H17O<=>YC7H15+CH2O 5.689E+24 -3.208 1.914E+04 REV/ 1.000E+11 0.000 1.190E+04 / BC8H17O<=>TC4H9+IC3H7CHO 3.115E+26 -3.578 1.598E+04 REV/ 1.000E+11 0.000 1.190E+04 / BC8H17O<=>IC3H7+TC4H9CHO 3.327E+23 -2.891 1.847E+04 REV/ 6.250E+10 0.000 1.290E+04 / CC8H17O<=>NEOC5H11+CH3COCH3 1.206E+20 -1.671 1.234E+04 REV/ 1.000E+11 0.000 1.190E+04 / DC8H17O<=>PC7H15+CH2O 6.076E+22 -2.685 2.047E+04 REV/ 1.000E+11 0.000 1.190E+04 / AC8H17O2<=>AC8H16OOH-A 7.500E+10 0.000 2.400E+04 AC8H17O2<=>AC8H16OOH-B 2.500E+10 0.000 2.045E+04 AC8H17O2<=>AC8H16OOH-C 1.563E+09 0.000 1.665E+04 AC8H17O2<=>AC8H16OOH-D 1.172E+09 0.000 2.515E+04 BC8H17O2<=>BC8H16OOH-A 1.125E+11 0.000 2.400E+04 BC8H17O2<=>BC8H16OOH-C 1.000E+11 0.000 2.370E+04 BC8H17O2<=>BC8H16OOH-D 7.500E+10 0.000 2.400E+04 CC8H17O2<=>CC8H16OOH-A 1.406E+10 0.000 2.195E+04 CC8H17O2<=>CC8H16OOH-B 2.000E+11 0.000 2.645E+04 CC8H17O2<=>CC8H16OOH-D 6.000E+11 0.000 2.900E+04 DC8H17O2<=>DC8H16OOH-A 1.758E+09 0.000 2.515E+04 DC8H17O2<=>DC8H16OOH-B 2.500E+10 0.000 2.045E+04 DC8H17O2<=>DC8H16OOH-C 1.000E+11 0.000 2.370E+04 DC8H17O2<=>DC8H16OOH-D 3.750E+10 0.000 2.400E+04 ! BC8H17O2<=>IC8H16+HO2 8.530E+35 -7.220 4.149E+04 CC8H17O2<=>IC8H16+HO2 10.044E+38 -8.110 4.249E+04 CC8H17O2<=>JC8H16+HO2 2.015E+43 -9.410 4.349E+04 DC8H17O2<=>JC8H16+HO2 8.530E+35 -7.220 4.149E+04 AC8H16OOH-A<=>IC8ETERAA+OH 3.000E+11 0.000 1.425E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC8H16OOH-B<=>IC8ETERAB+OH 3.000E+11 0.000 1.425E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC8H16OOH-C<=>IC8ETERAC+OH 27.375E+09 0.000 7.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / AC8H16OOH-D<=>IC8ETERAD+OH 3.172E+09 0.000 1.800E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC8H16OOH-C<=>IC8ETERBC+OH 18.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC8H16OOH-A<=>IC8ETERAB+OH 3.000E+11 0.000 1.425E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC8H16OOH-D<=>IC8ETERBD+OH 3.000E+11 0.000 1.425E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC8H16OOH-D<=>IC8ETERCD+OH 18.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC8H16OOH-B<=>IC8ETERBC+OH 18.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC8H16OOH-A<=>IC8ETERAC+OH 27.375E+09 0.000 7.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / DC8H16OOH-C<=>IC8ETERCD+OH 18.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC8H16OOH-D<=>IC8ETERDD+OH 3.000E+11 0.000 1.425E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC8H16OOH-B<=>IC8ETERBD+OH 3.000E+11 0.000 1.425E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC8H16OOH-A<=>IC8ETERAD+OH 3.172E+09 0.000 1.800E+03 REV/ 0.000E+00 0.000 0.000E+00 / BC8H16OOH-C<=>IC8H16+HO2 1.526E+20 -2.395 2.440E+04 REV/ 1.000E+11 0.000 1.290E+04 / CC8H16OOH-D<=>JC8H16+HO2 1.174E+22 -2.718 1.674E+04 REV/ 1.000E+11 0.000 9.600E+03 / CC8H16OOH-B<=>IC8H16+HO2 1.132E+21 -2.504 2.296E+04 REV/ 1.000E+11 0.000 1.290E+04 / DC8H16OOH-C<=>JC8H16+HO2 1.883E+18 -1.821 1.496E+04 REV/ 1.000E+11 0.000 9.600E+03 / AC8H16OOH-A<=>OH+CH2O+XC7H14 9.087E+17 -1.260 2.858E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC8H16OOH-B<=>OH+CH2O+YC7H14 1.252E+17 -1.080 2.821E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC8H16OOH-A<=>OH+IC3H7CHO+IC4H8 3.118E+21 -2.430 2.633E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC8H16OOH-D<=>OH+TC4H9CHO+C3H6 1.293E+21 -2.200 3.297E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC8H16OOH-B<=>OH+CH2O+OC7H14 1.120E+15 -0.460 3.093E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC8H16OOH-D<=>OH+CH2O+PC7H14 8.013E+15 -0.650 3.089E+04 REV/ 0.000E+00 0.000 0.000E+00 / AC8H16OOH-A<=>XC7H13OOH-X1+CH3 2.811E+17 -1.170 2.853E+04 REV/ 1.250E+11 0.000 1.090E+04 / AC8H16OOH-A<=>IC4H7OOH+TC4H9 1.513E+24 -3.080 2.684E+04 REV/ 1.250E+11 0.000 1.230E+04 / AC8H16OOH-B<=>YC7H13OOH-X1+CH3 1.034E+16 -0.820 2.745E+04 REV/ 1.250E+11 0.000 1.090E+04 / AC8H16OOH-B<=>OC7H13OOH-N+CH3 3.765E+14 -0.550 2.733E+04 REV/ 1.250E+11 0.000 1.020E+04 / BC8H16OOH-A<=>XC7H13OOH-Z+CH3 2.142E+16 -0.780 2.915E+04 REV/ 1.250E+11 0.000 1.060E+04 / BC8H16OOH-D<=>PC7H13OOH-O+CH3 1.395E+15 -0.720 3.178E+04 REV/ 1.250E+11 0.000 9.200E+03 / DC8H16OOH-B<=>OC7H13OOH-Q+CH3 2.492E+14 -0.450 2.693E+04 REV/ 1.250E+11 0.000 9.200E+03 / DC8H16OOH-B<=>YC7H13OOH-X2+CH3 4.771E+17 -1.010 2.960E+04 REV/ 1.250E+11 0.000 1.360E+04 / DC8H16OOH-D<=>NEOC5H11+AC3H5OOH 2.009E+22 -2.400 3.098E+04 REV/ 1.250E+11 0.000 9.200E+03 / AC8H16OOH-C<=>IC4H8+IC4H8O2H-T 5.567E+21 -2.400 2.712E+04 REV/ 1.250E+11 0.000 7.800E+03 / CC8H16OOH-A<=>IC4H8+TC4H8O2H-I 1.734E+23 -2.790 2.980E+04 REV/ 1.250E+11 0.000 1.060E+04 / CC8H16OOH-A<=>XC7H13OOH-Y2+CH3 3.516E+17 -1.280 2.714E+04 REV/ 1.250E+11 0.000 1.060E+04 / AC8H16OOH-D<=>C3H6+NEOC5H10OOH 2.023E+19 -1.900 2.883E+04 REV/ 1.423E+11 -0.300 9.864E+03 / AC8H16OOH-AO2<=>AC8H16OOH-A+O2 3.251E+20 -1.643 3.492E+04 REV/ 4.520E+12 0.000 0.000E+00 / AC8H16OOH-BO2<=>AC8H16OOH-B+O2 1.361E+23 -2.357 3.728E+04 REV/ 7.540E+12 0.000 0.000E+00 / AC8H16OOH-CO2<=>AC8H16OOH-C+O2 3.258E+24 -2.544 3.670E+04 REV/ 1.410E+13 0.000 0.000E+00 / AC8H16OOH-DO2<=>AC8H16OOH-D+O2 3.251E+20 -1.643 3.492E+04 REV/ 4.520E+12 0.000 0.000E+00 / BC8H16OOH-CO2<=>BC8H16OOH-C+O2 1.534E+24 -2.437 3.662E+04 REV/ 1.410E+13 0.000 0.000E+00 / BC8H16OOH-AO2<=>BC8H16OOH-A+O2 2.979E+20 -1.632 3.490E+04 REV/ 4.520E+12 0.000 0.000E+00 / BC8H16OOH-DO2<=>BC8H16OOH-D+O2 2.980E+20 -1.632 3.490E+04 REV/ 4.520E+12 0.000 0.000E+00 / CC8H16OOH-DO2<=>CC8H16OOH-D+O2 1.683E+20 -1.647 3.572E+04 REV/ 4.520E+12 0.000 0.000E+00 / CC8H16OOH-BO2<=>CC8H16OOH-B+O2 1.106E+23 -2.328 3.806E+04 REV/ 7.540E+12 0.000 0.000E+00 / CC8H16OOH-AO2<=>CC8H16OOH-A+O2 3.355E+20 -1.647 3.572E+04 REV/ 4.520E+12 0.000 0.000E+00 / DC8H16OOH-CO2<=>DC8H16OOH-C+O2 3.274E+24 -2.544 3.750E+04 REV/ 1.410E+13 0.000 0.000E+00 / DC8H16OOH-DO2<=>DC8H16OOH-D+O2 1.632E+20 -1.643 3.572E+04 REV/ 4.520E+12 0.000 0.000E+00 / DC8H16OOH-BO2<=>DC8H16OOH-B+O2 1.362E+23 -2.357 3.808E+04 REV/ 7.540E+12 0.000 0.000E+00 / DC8H16OOH-AO2<=>DC8H16OOH-A+O2 3.251E+20 -1.643 3.572E+04 REV/ 4.520E+12 0.000 0.000E+00 / AC8H16OOH-AO2<=>IC8KETAA+OH 2.500E+10 0.000 2.100E+04 AC8H16OOH-BO2<=>IC8KETAB+OH 2.500E+10 0.000 2.100E+04 AC8H16OOH-CO2<=>IC8KETAC+OH 3.125E+09 0.000 1.895E+04 AC8H16OOH-DO2<=>IC8KETAD+OH 3.906E+08 0.000 2.215E+04 BC8H16OOH-CO2<=>IC8KETBC+OH 1.000E+11 0.000 2.345E+04 BC8H16OOH-AO2<=>IC8KETBA+OH 1.250E+10 0.000 1.745E+04 BC8H16OOH-DO2<=>IC8KETBD+OH 1.250E+10 0.000 1.745E+04 DC8H16OOH-CO2<=>IC8KETDC+OH 2.000E+11 0.000 2.600E+04 DC8H16OOH-DO2<=>IC8KETDD+OH 2.500E+10 0.000 2.100E+04 DC8H16OOH-BO2<=>IC8KETDB+OH 2.500E+10 0.000 2.100E+04 DC8H16OOH-AO2<=>IC8KETDA+OH 3.906E+08 0.000 2.215E+04 IC8ETERAA+OH<=>XC7H14+HCO+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAB+OH<=>YC7H14+HCO+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAC+OH<=>IC4H8+TC3H6CHO+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAD+OH<=>C3H6+TC4H8CHO+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERBC+OH<=>IC3H5CHO+TC4H9+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERBD+OH<=>OC7H14+HCO+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERCD+OH<=>IC3H5CHO+TC4H9+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERDD+OH<=>C2H3CHO+NEOC5H11+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAA+OH<=>IC3H5CHO+IC4H9+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAB+OH<=>IC4H8+IC3H7CO+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAC+OH<=>CH2O+YC7H13-Y2+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAD+OH<=>IC4H8+IC3H6CHO+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERBC+OH<=>IC3H6CO+TC4H9+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERBD+OH<=>C3H6+TC4H9CO+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERCD+OH<=>CH2O+PC7H13-O+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERDD+OH<=>CH2O+PC7H13-O+H2O 1.250E+12 0.000 0.000E+00 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAA+HO2<=>XC7H14+HCO+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAB+HO2<=>YC7H14+HCO+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAC+HO2<=>IC4H8+TC3H6CHO+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAD+HO2<=>C3H6+TC4H8CHO+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERBC+HO2<=>IC3H5CHO+TC4H9+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERBD+HO2<=>OC7H14+HCO+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERCD+HO2<=>IC3H5CHO+TC4H9+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERDD+HO2<=>C2H3CHO+NEOC5H11+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAA+HO2<=>IC3H5CHO+IC4H9+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAB+HO2<=>IC4H8+IC3H7CO+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAC+HO2<=>CH2O+YC7H13-Y2+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERAD+HO2<=>IC4H8+IC3H6CHO+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERBC+HO2<=>IC3H6CO+TC4H9+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERBD+HO2<=>C3H6+TC4H9CO+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERCD+HO2<=>CH2O+PC7H13-O+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8ETERDD+HO2<=>CH2O+PC7H13-O+H2O2 2.500E+12 0.000 1.770E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8KETAA<=>CH2O+DC6H12CHO-D+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8KETAB<=>IC3H7CHO+TC3H6CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8KETAC<=>CH3COCH3+TC4H8CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8KETAD<=>CH2O+DC6H12CHO-B+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8KETBC<=>CH3COCH3+TC4H9CO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8KETBA<=>CH2O+IC3H7COC3H6-T+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8KETBD<=>CH2O+TC4H9COC2H4S+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8KETDC<=>NEOC5H11COCH3+HCO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8KETDD<=>CH2O+HC6H12CHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8KETDB<=>TC4H9CHO+CH3CHCHO+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC8KETDA<=>BC6H12CHO-D+CH2O+OH 1.000E+16 0.000 3.900E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC8H16OH-B<=>IC8H16+OH 5.836E+16 -1.010 3.540E+04 REV/ 1.000E+12 0.000 -1.042E+03 / BC8H16OH-C<=>IC8H16+OH 6.328E+15 -0.800 3.488E+04 REV/ 1.000E+12 0.000 -1.042E+03 / CC8H16OH-D<=>JC8H16+OH 8.350E+17 -1.260 3.255E+04 REV/ 1.000E+12 0.000 -1.042E+03 / DC8H16OH-C<=>JC8H16+OH 1.028E+14 -0.360 2.995E+04 REV/ 1.000E+12 0.000 -1.042E+03 / CC8H16OH-D<=>NEOC5H11+IC3H5OH 1.617E+22 -2.490 3.102E+04 REV/ 1.000E+11 0.000 9.200E+03 / BC8H16OH-C<=>TC4H9+IC4H7OH 3.441E+22 -2.640 3.269E+04 REV/ 1.000E+11 0.000 9.200E+03 / CC8H16OH-BO2<=>CC8H16OH-B+O2 7.675E+20 -2.000 3.551E+04 REV/ 1.500E+12 0.000 0.000E+00 / BC8H16OH-CO2<=>BC8H16OH-C+O2 1.033E+22 -2.180 3.477E+04 REV/ 2.000E+12 0.000 0.000E+00 / CC8H16OH-DO2<=>CC8H16OH-D+O2 1.963E+18 -1.450 3.431E+04 REV/ 1.000E+12 0.000 0.000E+00 / DC8H16OH-CO2<=>DC8H16OH-C+O2 1.638E+22 -2.160 3.473E+04 REV/ 2.000E+12 0.000 0.000E+00 / CC8H16OH-BO2<=>CC8H16O-BO2H 1.200E+12 0.000 1.890E+04 REV/ 1.419E+15 -0.930 3.590E+03 / BC8H16OH-CO2<=>BC8H16O-CO2H 1.200E+12 0.000 1.890E+04 REV/ 1.382E+15 -0.920 3.580E+03 / CC8H16OH-DO2<=>CC8H16O-DO2H 1.200E+12 0.000 1.890E+04 REV/ 1.418E+15 -0.930 3.580E+03 / DC8H16OH-CO2<=>DC8H16O-CO2H 1.200E+12 0.000 1.890E+04 REV/ 1.420E+15 -0.930 3.590E+03 / CC8H16O-BO2H<=>TC4H9CHO+CH3COCH3+OH 3.861E+23 -3.090 1.300E+04 REV/ 0.000E+00 0.000 0.000E+00 / BC8H16O-CO2H<=>TC4H9CHO+CH3COCH3+OH 1.611E+23 -2.870 1.509E+04 REV/ 0.000E+00 0.000 0.000E+00 / CC8H16O-DO2H<=>NEOC5H11COCH3+CH2O+OH 8.325E+18 -1.470 1.791E+04 REV/ 0.000E+00 0.000 0.000E+00 / DC8H16O-CO2H<=>NEOC5H11COCH3+CH2O+OH 5.850E+20 -2.070 1.688E+04 REV/ 0.000E+00 0.000 0.000E+00 / IC6H13CHO-B+OH<=>IC6H13CO-B+H2O 3.370E+12 0.000 -6.160E+02 REV/ 2.572E+12 -0.030 3.095E+04 / IC6H13CHO-B+OH<=>AC6H12CHO-B+H2O 1.530E+08 1.530 8.775E+03 REV/ 3.174E+07 1.520 2.821E+04 / IC6H13CHO-B+OH<=>CC6H12CHO-B+H2O 4.670E+07 1.610 -3.500E+01 REV/ 4.905E+05 1.980 2.186E+04 / IC6H13CHO-B+OH<=>DC6H12CHO-B+H2O 4.670E+07 1.610 -3.500E+01 REV/ 4.905E+05 1.980 2.186E+04 / IC6H13CHO-B+OH<=>EC6H12CHO-B+H2O 5.270E+09 0.970 1.586E+03 REV/ 1.093E+09 0.960 2.102E+04 / IC6H13CHO-B+HO2<=>IC6H13CO-B+H2O2 1.000E+12 0.000 1.192E+04 REV/ 4.531E+12 -0.360 1.202E+04 / IC6H13CHO-B+HO2<=>AC6H12CHO-B+H2O2 5.520E+04 2.550 1.648E+04 REV/ 6.797E+04 2.210 4.452E+03 / IC6H13CHO-B+HO2<=>CC6H12CHO-B+H2O2 2.475E+04 2.600 1.391E+04 REV/ 1.543E+03 2.640 4.342E+03 / IC6H13CHO-B+HO2<=>DC6H12CHO-B+H2O2 2.475E+04 2.600 1.391E+04 REV/ 1.543E+03 2.640 4.342E+03 / IC6H13CHO-B+HO2<=>EC6H12CHO-B+H2O2 2.760E+04 2.550 1.648E+04 REV/ 3.398E+04 2.210 4.452E+03 / IC6H13CHO-B+CH3O2<=>IC6H13CO-B+CH3O2H 1.000E+12 0.000 1.192E+04 REV/ 1.862E+13 -0.530 1.130E+04 / IC6H13CHO-B+CH3O2<=>AC6H12CHO-B+CH3O2H 4.760E+04 2.550 1.649E+04 REV/ 2.408E+05 2.040 3.746E+03 / IC6H13CHO-B+CH3O2<=>CC6H12CHO-B+CH3O2H 1.770E+12 0.000 1.705E+04 REV/ 4.535E+11 -0.140 6.764E+03 / IC6H13CHO-B+CH3O2<=>DC6H12CHO-B+CH3O2H 1.770E+12 0.000 1.705E+04 REV/ 4.535E+11 -0.140 6.764E+03 / IC6H13CHO-B+CH3O2<=>EC6H12CHO-B+CH3O2H 6.030E+12 0.000 1.938E+04 REV/ 3.051E+13 -0.510 6.627E+03 / IC6H13CO-B<=>BC6H13+CO 1.164E+21 -2.320 1.100E+04 REV/ 1.500E+11 0.000 4.810E+03 / IC6H13CO-B<=>IC3H6CO+NC3H7 5.078E+20 -1.910 3.872E+04 REV/ 1.000E+11 0.000 1.060E+04 / AC6H12CHO-B<=>AC6H12+HCO 9.365E+18 -1.660 1.983E+04 REV/ 1.500E+11 0.000 4.810E+03 / AC6H12CHO-B<=>IC3H5CHO+NC3H7 4.476E+19 -1.810 2.712E+04 REV/ 1.000E+11 0.000 1.060E+04 / CC6H12CHO-B<=>BC6H12+HCO 6.473E+17 -1.460 2.521E+04 REV/ 1.000E+11 0.000 1.060E+04 / DC6H12CHO-B<=>C3H6+TC3H6CHO 2.730E+17 -1.450 2.102E+04 REV/ 1.000E+11 0.000 7.800E+03 / EC6H12CHO-B<=>C2H4+TC4H8CHO 5.062E+18 -1.570 3.041E+04 REV/ 2.500E+11 0.000 7.800E+03 / IC6H13CHO-D+OH<=>IC6H13CO-D+H2O 3.370E+12 0.000 -6.160E+02 REV/ 2.179E+12 0.000 3.092E+04 / IC6H13CHO-D+OH<=>AC6H12CHO-D+H2O 1.530E+08 1.530 8.775E+03 REV/ 3.141E+07 1.520 2.821E+04 / IC6H13CHO-D+OH<=>BC6H12CHO-D+H2O 1.684E+12 0.000 -7.810E+02 REV/ 5.982E+09 0.570 2.314E+04 / IC6H13CHO-D+OH<=>CC6H12CHO-D+H2O 3.615E+07 1.640 -2.470E+02 REV/ 2.545E+05 2.060 2.159E+04 / IC6H13CHO-D+OH<=>DC6H12CHO-D+H2O 1.684E+12 0.000 -7.810E+02 REV/ 1.091E+13 -0.170 2.991E+04 / IC6H13CHO-D+OH<=>EC6H12CHO-D+H2O 5.270E+09 0.970 1.586E+03 REV/ 1.082E+09 0.960 2.102E+04 / IC6H13CHO-D+HO2<=>IC6H13CO-D+H2O2 3.000E+12 0.000 1.192E+04 REV/ 1.152E+13 -0.330 1.200E+04 / IC6H13CHO-D+HO2<=>AC6H12CHO-D+H2O2 4.760E+04 2.550 1.649E+04 REV/ 5.801E+04 2.210 4.466E+03 / IC6H13CHO-D+HO2<=>BC6H12CHO-D+H2O2 8.000E+10 0.000 1.192E+04 REV/ 1.687E+09 0.240 4.382E+03 / IC6H13CHO-D+HO2<=>CC6H12CHO-D+H2O2 5.600E+12 0.000 1.770E+04 REV/ 2.340E+11 0.090 8.072E+03 / IC6H13CHO-D+HO2<=>DC6H12CHO-D+H2O2 8.000E+10 0.000 1.192E+04 REV/ 3.075E+12 -0.500 1.115E+04 / IC6H13CHO-D+HO2<=>EC6H12CHO-D+H2O2 2.760E+04 2.550 1.648E+04 REV/ 3.363E+04 2.210 4.452E+03 / IC6H13CHO-D+CH3O2<=>IC6H13CO-D+CH3O2H 2.800E+12 0.000 1.360E+04 REV/ 4.417E+13 -0.510 1.295E+04 / IC6H13CHO-D+CH3O2<=>AC6H12CHO-D+CH3O2H 4.760E+04 2.550 1.649E+04 REV/ 2.384E+05 2.040 3.746E+03 / IC6H13CHO-D+CH3O2<=>BC6H12CHO-D+CH3O2H 3.610E+03 2.550 1.053E+04 REV/ 3.128E+02 2.620 2.274E+03 / IC6H13CHO-D+CH3O2<=>CC6H12CHO-D+CH3O2H 9.640E+03 2.600 1.391E+04 REV/ 1.655E+03 2.520 3.562E+03 / IC6H13CHO-D+CH3O2<=>DC6H12CHO-D+CH3O2H 3.610E+03 2.550 1.003E+04 REV/ 5.703E+05 1.880 8.544E+03 / IC6H13CHO-D+CH3O2<=>EC6H12CHO-D+CH3O2H 6.030E+12 0.000 1.938E+04 REV/ 3.020E+13 -0.510 6.627E+03 / IC6H13CO-D<=>DC6H13+CO 3.730E+18 -1.630 1.284E+04 REV/ 1.500E+11 0.000 4.810E+03 / IC6H13CO-D<=>CH3CHCO+IC4H9 3.828E+19 -1.640 3.974E+04 REV/ 1.000E+11 0.000 1.060E+04 / AC6H12CHO-D<=>C3H6+IC3H6CHO 8.430E+18 -1.630 3.260E+04 REV/ 1.000E+11 0.000 1.060E+04 / BC6H12CHO-D<=>IC4H8+CH3CHCHO 1.969E+17 -1.500 2.396E+04 REV/ 1.000E+11 0.000 7.800E+03 / CC6H12CHO-D<=>CC6H12+HCO 2.806E+15 -0.940 2.646E+04 REV/ 1.000E+11 0.000 1.060E+04 / DC6H12CHO-D<=>IC3H5CHO+IC3H7 7.829E+15 -0.600 3.151E+04 REV/ 1.000E+11 0.000 8.300E+03 / EC6H12CHO-D<=>DC6H12+HCO 3.838E+16 -1.190 2.666E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC3H7COC3H7-I+OH<=>IC3H7COC3H6-I+H2O 3.060E+08 1.530 8.775E+03 REV/ 3.078E+07 1.530 2.821E+04 / IC3H7COC3H7-I+OH<=>IC3H7COC3H6-T+H2O 3.368E+12 0.000 -7.810E+02 REV/ 1.156E+13 -0.080 2.983E+04 / IC3H7COC3H7-I+HO2<=>IC3H7COC3H6-I+H2O2 5.480E+04 2.550 1.550E+04 REV/ 3.272E+04 2.220 3.472E+03 / IC3H7COC3H7-I+HO2<=>IC3H7COC3H6-T+H2O2 1.600E+11 0.000 1.192E+04 REV/ 3.260E+12 -0.410 1.107E+04 / IC3H7COC3H7-I+CH3O2<=>IC3H7COC3H6-I+CH3O2H 4.000E+04 2.550 1.550E+04 REV/ 9.814E+04 2.040 2.752E+03 / IC3H7COC3H7-I+CH3O2<=>IC3H7COC3H6-T+CH3O2H 7.220E+03 2.550 8.032E+03 REV/ 6.045E+05 1.970 6.464E+03 / IC3H7COC3H6-I<=>C3H6+IC3H7CO 1.859E+19 -1.670 2.805E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC3H7COC3H6-T<=>IC3H6CO+IC3H7 1.217E+17 -0.630 4.205E+04 REV/ 1.000E+11 0.000 1.190E+04 / TC4H9COC2H5+OH<=>TC4H8COC2H5+H2O 2.290E+08 1.530 7.750E+02 REV/ 4.716E+07 1.520 2.021E+04 / TC4H9COC2H5+OH<=>TC4H9COC2H4P+H2O 5.720E+09 0.970 1.586E+03 REV/ 1.178E+09 0.960 2.102E+04 / TC4H9COC2H5+OH<=>TC4H9COC2H4S+H2O 8.950E+11 0.000 -2.280E+02 REV/ 1.587E+13 -0.220 2.862E+04 / TC4H9COC2H5+HO2<=>TC4H8COC2H5+H2O2 3.010E+04 2.550 1.550E+04 REV/ 3.679E+04 2.210 3.472E+03 / TC4H9COC2H5+HO2<=>TC4H9COC2H4P+H2O2 2.380E+04 2.550 1.649E+04 REV/ 2.909E+04 2.210 4.462E+03 / TC4H9COC2H5+HO2<=>TC4H9COC2H4S+H2O2 2.000E+11 0.000 8.698E+03 REV/ 2.106E+13 -0.550 6.080E+03 / TC4H9COC2H5+CH3O2<=>TC4H8COC2H5+CH3O2H 3.010E+04 2.550 1.550E+04 REV/ 1.512E+05 2.040 2.752E+03 / TC4H9COC2H5+CH3O2<=>TC4H9COC2H4P+CH3O2H 3.010E+12 0.000 1.938E+04 REV/ 1.512E+13 -0.510 6.632E+03 / TC4H9COC2H5+CH3O2<=>TC4H9COC2H4S+CH3O2H 2.000E+12 0.000 1.525E+04 REV/ 8.653E+14 -0.720 1.191E+04 / TC4H8COC2H5<=>IC4H8+C2H5CO 2.900E+22 -2.700 2.753E+04 REV/ 1.000E+11 0.000 1.060E+04 / TC4H8COC2H5<=>IC3H5COC2H5+CH3 2.726E+16 -1.080 2.811E+04 REV/ 1.000E+11 0.000 1.060E+04 / TC4H9COC2H4P<=>C2H4+TC4H9CO 2.701E+17 -1.510 2.611E+04 REV/ 2.500E+11 0.000 7.800E+03 / TC4H9COC2H4S<=>CH3CHCO+TC4H9 4.600E+20 -1.890 3.825E+04 REV/ 1.000E+11 0.000 1.060E+04 / NEOC5H11COCH3+OH<=>NEOC5H11COCH2+H2O 5.100E+11 0.000 1.192E+03 REV/ 1.077E+11 -0.010 2.063E+04 / NEOC5H11COCH3+OH<=>NEOC5H10COCH3+H2O 2.290E+08 1.530 7.750E+02 REV/ 4.838E+07 1.520 2.021E+04 / NEOC5H11COCH3+OH<=>TC4H9CHCOCH3+H2O 8.950E+11 0.000 -2.280E+02 REV/ 1.823E+13 -0.240 2.864E+04 / NEOC5H11COCH3+HO2<=>TC4H9CHCOCH3+H2O2 2.000E+11 0.000 8.698E+03 REV/ 2.419E+13 -0.560 6.100E+03 / NEOC5H11COCH3+HO2<=>NEOC5H11COCH2+H2O2 2.380E+04 2.550 1.550E+04 REV/ 2.985E+04 2.210 3.472E+03 / NEOC5H11COCH3+HO2<=>NEOC5H10COCH3+H2O2 3.010E+04 2.550 1.550E+04 REV/ 3.775E+04 2.210 3.472E+03 / NEOC5H11COCH3+CH3O2<=>NEOC5H11COCH2+CH3O2H 3.010E+13 0.000 1.758E+04 REV/ 1.551E+14 -0.510 4.832E+03 / NEOC5H11COCH3+CH3O2<=>NEOC5H10COCH3+CH3O2H 3.010E+04 2.550 1.550E+04 REV/ 1.551E+05 2.040 2.752E+03 / NEOC5H11COCH3+CH3O2<=>TC4H9CHCOCH3+CH3O2H 2.000E+12 0.000 1.525E+04 REV/ 9.939E+14 -0.740 1.193E+04 / NEOC5H11COCH2<=>CH2CO+NEOC5H11 7.583E+16 -1.100 3.671E+04 REV/ 1.000E+11 0.000 1.190E+04 / NEOC5H10COCH3<=>IC4H8+CH3COCH2 1.270E+21 -2.310 2.858E+04 REV/ 1.000E+11 0.000 1.060E+04 / NEOC5H10COCH3<=>IC4H7COCH3+CH3 2.331E+17 -1.220 3.256E+04 REV/ 1.000E+11 0.000 1.060E+04 / TC4H9CHCOCH3<=>IC3H6CHCOCH3+CH3 1.896E+18 -1.330 3.413E+04 REV/ 1.000E+11 0.000 1.060E+04 / NEOC6H13CHO+OH<=>NEOC6H13CO+H2O 3.370E+12 0.000 -6.160E+02 REV/ 2.399E+12 -0.020 3.094E+04 / NEOC6H13CHO+OH<=>GC6H12CHO+H2O 4.670E+07 1.610 -3.500E+01 REV/ 1.200E+06 1.850 2.199E+04 / NEOC6H13CHO+OH<=>HC6H12CHO+H2O 4.670E+07 1.610 -3.500E+01 REV/ 1.174E+09 1.340 2.887E+04 / NEOC6H13CHO+OH<=>FC6H12CHO+H2O 1.290E+10 1.050 1.810E+03 REV/ 2.531E+09 1.050 2.125E+04 / NEOC6H13CHO+HO2<=>NEOC6H13CO+H2O2 2.800E+12 0.000 1.360E+04 REV/ 1.183E+13 -0.350 1.369E+04 / NEOC6H13CHO+HO2<=>GC6H12CHO+H2O2 1.475E+04 2.600 1.391E+04 REV/ 2.250E+03 2.520 4.472E+03 / NEOC6H13CHO+HO2<=>HC6H12CHO+H2O2 8.000E+10 0.000 1.192E+04 REV/ 1.194E+13 -0.590 9.362E+03 / NEOC6H13CHO+HO2<=>FC6H12CHO+H2O2 1.680E+13 0.000 1.940E+04 REV/ 1.956E+13 -0.330 7.372E+03 / NEOC6H13CHO+CH3O2<=>NEOC6H13CO+CH3O2H 1.000E+12 0.000 9.500E+03 REV/ 1.737E+13 -0.520 8.872E+03 / NEOC6H13CHO+CH3O2<=>GC6H12CHO+CH3O2H 1.990E+12 0.000 1.705E+04 REV/ 1.247E+12 -0.260 6.894E+03 / NEOC6H13CHO+CH3O2<=>HC6H12CHO+CH3O2H 8.000E+10 0.000 1.192E+04 REV/ 4.905E+13 -0.770 8.642E+03 / NEOC6H13CHO+CH3O2<=>FC6H12CHO+CH3O2H 1.680E+13 0.000 1.940E+04 REV/ 8.039E+13 -0.510 6.652E+03 / NEOC6H13CO<=>HC6H13+CO 1.820E+16 -1.190 1.337E+04 REV/ 1.500E+11 0.000 4.810E+03 / NEOC6H13CO<=>NEOC5H11+CH2CO 2.040E+17 -1.180 3.720E+04 REV/ 1.000E+11 0.000 7.800E+03 / GC6H12CHO<=>NEOC6H12+HCO 3.453E+14 -0.830 2.546E+04 REV/ 1.000E+11 0.000 7.800E+03 / HC6H12CHO<=>C2H3CHO+TC4H9 6.884E+19 -1.760 2.769E+04 REV/ 1.000E+11 0.000 7.800E+03 / FC6H12CHO<=>IC4H8+CH2CH2CHO 8.235E+22 -2.670 3.277E+04 REV/ 1.000E+11 0.000 1.060E+04 / IC4H7COCH3+OH<=>IC4H7COCH2+H2O 5.100E+11 0.000 1.192E+03 REV/ 6.009E+13 -0.690 2.766E+04 / IC4H7COCH3+OH<=>IC3H5CHCOCH3+H2O 8.450E+11 0.000 -2.280E+02 REV/ 1.445E+13 -0.210 2.862E+04 / IC4H7COCH3+OH<=>AC3H4CH2COCH3+H2O 3.120E+06 2.000 -2.980E+02 REV/ 5.431E+08 1.390 3.246E+04 / IC4H7COCH3+HO2<=>IC4H7COCH2+H2O2 2.380E+04 2.550 1.469E+04 REV/ 1.665E+07 1.530 9.691E+03 / IC4H7COCH3+HO2<=>IC3H5CHCOCH3+H2O2 2.000E+11 0.000 8.698E+03 REV/ 2.030E+13 -0.540 6.080E+03 / IC4H7COCH3+HO2<=>AC3H4CH2COCH3+H2O2 9.640E+03 2.600 1.391E+04 REV/ 9.961E+06 1.660 1.521E+04 / IC4H7COCH3+CH3O2<=>IC4H7COCH2+CH3O2H 3.010E+12 0.000 1.938E+04 REV/ 8.652E+15 -1.190 1.366E+04 / IC4H7COCH3+CH3O2<=>IC3H5CHCOCH3+CH3O2H 2.000E+12 0.000 1.525E+04 REV/ 8.342E+14 -0.720 1.191E+04 / IC4H7COCH3+CH3O2<=>AC3H4CH2COCH3+CH3O2H 3.010E+12 0.000 1.938E+04 REV/ 1.278E+16 -1.110 1.995E+04 / IC4H7COCH2<=>IC4H7+CH2CO 1.161E+19 -1.760 3.918E+04 REV/ 8.000E+10 0.000 8.600E+03 / IC3H5CHCOCH3<=>C4H6+CH3CO 4.284E+19 -1.820 3.675E+04 REV/ 8.000E+10 0.000 1.300E+04 / AC3H4CH2COCH3<=>C3H4-A+CH3COCH2 6.837E+21 -2.470 5.397E+04 REV/ 8.000E+10 0.000 9.600E+03 / XC7H13OOH-X1<=>XC7H13O-X1+OH 2.021E+20 -1.580 4.771E+04 REV/ 2.000E+13 0.000 0.000E+00 / YC7H13OOH-X1<=>YC7H13O-X1+OH 4.178E+20 -1.680 4.781E+04 REV/ 2.000E+13 0.000 0.000E+00 / XC7H13OOH-Z<=>XC7H13O-Z+OH 3.762E+21 -1.880 4.643E+04 REV/ 2.000E+13 0.000 0.000E+00 / XC7H13OOH-Y2<=>XC7H13O-Y2+OH 8.652E+19 -1.310 4.602E+04 REV/ 2.000E+13 0.000 0.000E+00 / YC7H13OOH-X2<=>YC7H13O-X2+OH 1.879E+20 -1.520 4.703E+04 REV/ 2.000E+13 0.000 0.000E+00 / OC7H13OOH-N<=>OC7H13O-N+OH 1.828E+20 -1.510 4.702E+04 REV/ 2.000E+13 0.000 0.000E+00 / OC7H13OOH-Q<=>OC7H13O-Q+OH 4.187E+20 -1.680 4.784E+04 REV/ 2.000E+13 0.000 0.000E+00 / PC7H13OOH-O<=>PC7H13O-O+OH 8.219E+19 -1.170 4.249E+04 REV/ 2.000E+13 0.000 0.000E+00 / XC7H13O-X1<=>CH2O+DC6H11-D 2.896E+21 -2.389 3.488E+04 REV/ 1.000E+11 0.000 1.190E+04 / YC7H13O-X1<=>CH2O+CC6H11-D 2.665E+21 -2.378 3.487E+04 REV/ 1.000E+11 0.000 1.190E+04 / XC7H13O-Y2<=>CH3COCH3+IC4H7 4.259E+19 -1.670 1.653E+04 REV/ 1.000E+11 0.000 1.190E+04 / YC7H13O-X2<=>CH2O+CC6H11-B 5.285E+25 -2.062 3.517E+04 REV/ 1.000E+11 0.000 1.190E+04 / OC7H13O-N<=>CH2O+CC6H11-B 1.138E+18 -1.750 2.305E+03 REV/ 1.000E+11 0.000 9.600E+03 / OC7H13O-Q<=>CH2O+NEOC6H11 2.715E+16 -0.990 2.951E+04 REV/ 1.000E+11 0.000 9.600E+03 / CC6H11-D<=>C3H4-P+IC3H7 4.791E+12 0.280 2.896E+04 REV/ 1.000E+11 0.000 7.800E+03 / DC6H11-D<=>C3H4-A+IC3H7 2.693E+16 -0.890 3.054E+04 REV/ 1.000E+11 0.000 7.800E+03 / IC4H6OH+H2O<=>IC4H7OH+OH 5.875E+06 1.927 3.024E+04 REV/ 3.120E+06 2.000 -2.980E+02 / IC4H6OH+CH4<=>IC4H7OH+CH3 3.570E+02 3.087 2.287E+04 REV/ 2.210E+00 3.500 5.675E+03 / IC4H6OH+C3H6<=>IC4H7OH+C3H5-A 2.508E+02 3.168 1.864E+04 REV/ 5.750E+02 3.150 1.866E+04 / IC4H6OH+CH3CHO<=>IC4H7OH+CH3CO 1.357E+09 1.400 1.794E+04 REV/ 5.300E+06 2.000 1.624E+04 / C3H5-A+CH2O<=>C3H6+HCO 6.300E+08 1.900 1.819E+04 REV/ 9.165E+06 2.171 1.770E+04 / IC3H6CHCOCH3+OH<=>AC3H5CHCOCH3+H2O 1.530E+08 1.530 8.775E+03 REV/ 1.339E+10 1.010 4.143E+04 / IC3H6CHCOCH3+OH<=>IC3H6CHCOCH2+H2O 5.100E+11 0.000 1.192E+03 REV/ 6.120E+07 -0.460 2.807E+04 / IC3H6CHCOCH3+OH<=>IC3H7CHO+CH3CO 1.000E+11 0.000 0.000E+00 REV/ 3.844E+06 1.020 1.555E+04 / IC3H6CHCOCH3+HO2<=>AC3H5CHCOCH3+H2O2 2.740E+04 2.550 1.550E+04 REV/ 1.423E+07 1.710 1.669E+04 / IC3H6CHCOCH3+HO2<=>IC3H6CHCOCH2+H2O2 2.380E+04 2.550 1.469E+04 REV/ 1.695E+01 1.760 1.011E+04 / IC3H6CHCOCH3+CH3O2<=>AC3H5CHCOCH3+CH3O2H 5.000E+10 0.000 1.192E+04 REV/ 1.067E+14 -1.020 1.239E+04 / IC3H6CHCOCH3+CH3O2<=>IC3H6CHCOCH2+CH3O2H 3.010E+12 0.000 1.758E+04 REV/ 8.811E+09 -0.960 1.227E+04 / AC3H5CHCOCH3+HO2<=>IC3H5CHO+CH3CO+OH 1.000E+12 0.000 0.000E+00 REV/ 1.000E+00 0.000 0.000E+00 / IC3H6CHCOCH2<=>IC4H7+CH2CO 1.401E+14 -1.640 5.075E+04 REV/ 8.000E+10 0.000 1.190E+04 / ! ! ! !! ! ! !C7 BRANCHED 2-METHYL.... ! ! ! ! !!!!!!C 8-C16 N-ALKANE MECHANISM FROM LLNL WITH ONLY HIGH TEMPERATURE RXNS (CLASSES 1-9)!!!!!!!!!!! ! ! ! ! ! UNIMOLECULAR REACTIONS OF ALKANES ! ! CLASS 1 ! ! DECOMPOSITION AND RECOMBINATION REACTIONS ! ! C8H17-1+H = NC8H18 1.00E+14 0. 0. C8H17-2+H = NC8H18 1.00E+14 0. 0. C8H17-3+H = NC8H18 1.00E+14 0. 0. C8H17-4+H = NC8H18 1.00E+14 0. 0. ! C7H15-1+CH3 = NC8H18 1.00E+13 0. 0. C6H13-1+C2H5 = NC8H18 8.00E+12 0. 0. C5H11-1+NC3H7 = NC8H18 8.00E+12 0. 0. PC4H9+PC4H9 = NC8H18 8.00E+12 0. 0. ! ! ! CLASS 2 ! ! H ATOM ABSTRACTION ! ! NC8H18+H = C8H17-1+H2 1.330E+06 2.54 6.756E+03 NC8H18+H = C8H17-2+H2 2.600E+06 2.40 4.471E+03 NC8H18+H = C8H17-3+H2 2.600E+06 2.40 4.471E+03 NC8H18+H = C8H17-4+H2 2.600E+06 2.40 4.471E+03 ! NC8H18 + OH = C8H17-1+H2O 1.056E+10 0.97 1.590E+03 NC8H18 + OH = C8H17-2+H2O 9.400E+07 1.61 -3.500E+01 NC8H18 + OH = C8H17-3+H2O 9.400E+07 1.61 -3.500E+01 NC8H18 + OH = C8H17-4+H2O 9.400E+07 1.61 -3.500E+01 ! NC8H18+O = C8H17-1 + OH 1.960E+06 2.43 4.750E+03 NC8H18+O = C8H17-2 + OH 1.100E+06 2.45 2.830E+03 NC8H18+O = C8H17-3 + OH 1.100E+06 2.45 2.830E+03 NC8H18+O = C8H17-4 + OH 1.100E+06 2.45 2.830E+03 ! NC8H18+HO2 = C8H17-1+H2O2 4.080E+01 3.59 1.716E+04 NC8H18+HO2 = C8H17-2+H2O2 1.264E+02 3.37 1.372E+04 NC8H18+HO2 = C8H17-3+H2O2 1.264E+02 3.37 1.372E+04 NC8H18+HO2 = C8H17-4+H2O2 1.264E+02 3.37 1.372E+04 ! NC8H18+CH3 = C8H17-1+CH4 9.060E-01 3.65 7.154E+03 NC8H18+CH3 = C8H17-2+CH4 3.020E+00 3.46 5.481E+03 NC8H18+CH3 = C8H17-3+CH4 3.020E+00 3.46 5.481E+03 NC8H18+CH3 = C8H17-4+CH4 3.020E+00 3.46 5.481E+03 ! NC8H18 + O2 = C8H17-1+HO2 6.000E+13 0.00 5.229E+04 NC8H18 + O2 = C8H17-2+HO2 4.000E+13 0.00 4.964E+04 NC8H18 + O2 = C8H17-3+HO2 4.000E+13 0.00 4.964E+04 NC8H18 + O2 = C8H17-4+HO2 4.000E+13 0.00 4.964E+04 ! NC8H18+C2H3 = C8H17-1+C2H4 1.000E+12 0.00 1.800E+04 NC8H18+C2H3 = C8H17-2+C2H4 8.000E+11 0.00 1.680E+04 NC8H18+C2H3 = C8H17-3+C2H4 8.000E+11 0.00 1.680E+04 NC8H18+C2H3 = C8H17-4+C2H4 8.000E+11 0.00 1.680E+04 ! NC8H18+C2H5 = C8H17-1+C2H6 1.000E+11 0.00 1.340E+04 NC8H18+C2H5 = C8H17-2+C2H6 1.000E+11 0.00 1.040E+04 NC8H18+C2H5 = C8H17-3+C2H6 1.000E+11 0.00 1.040E+04 NC8H18+C2H5 = C8H17-4+C2H6 1.000E+11 0.00 1.040E+04 ! ! NC8H18+CH3O<=>C8H17-1+CH3OH 4.340E+11 0.00 6.458E+03 NC8H18+CH3O<=>C8H17-2+CH3OH 2.900E+11 0.00 4.571E+03 NC8H18+CH3O<=>C8H17-3+CH3OH 2.900E+11 0.00 4.571E+03 NC8H18+CH3O<=>C8H17-4+CH3OH 2.900E+11 0.00 4.571E+03 ! ! NC8H18+CH3O2<=>C8H17-1+CH3O2H 1.386E+00 3.97 1.828E+04 NC8H18+CH3O2<=>C8H17-2+CH3O2H 2.037E+01 3.58 1.481E+04 NC8H18+CH3O2<=>C8H17-3+CH3O2H 2.037E+01 3.58 1.481E+04 NC8H18+CH3O2<=>C8H17-4+CH3O2H 2.037E+01 3.58 1.481E+04 ! ! ! NC8H18 + O2CHO<=>C8H17-1+HO2CHO 1.680E+13 0.00 2.044E+04 NC8H18 + O2CHO<=>C8H17-2+HO2CHO 1.120E+13 0.00 1.769E+04 NC8H18 + O2CHO<=>C8H17-3+HO2CHO 1.120E+13 0.00 1.769E+04 NC8H18 + O2CHO<=>C8H17-4+HO2CHO 1.120E+13 0.00 1.769E+04 ! ! ! CLASS 3 ! ! ALKYL DECOMPOSITION ! ! C8H17-1 = C2H4+C6H13-1 9.12E+11 0.31 27238.0 H+C8H16-1 = C8H17-1 2.500E+11 0.51 2620.0 ! C8H17-2 = C3H6+C5H11-1 6.00E+11 0.50 27650.0 H+C8H16-1 = C8H17-2 4.240E+11 0.51 1230.0 H+C8H16-2 = C8H17-2 2.500E+11 0.51 2620.0 ! C8H17-3 = C4H8-1+PC4H9 6.00E+11 0.50 27650.0 C8H17-3 = CH3+C7H14-1 9.55E+09 1.08 29388.0 H+C8H16-2 = C8H17-3 2.500E+11 0.51 2620.0 H+C8H16-3 = C8H17-3 2.500E+11 0.51 2620.0 ! C8H17-4 = C5H10-1+NC3H7 6.00E+11 0.50 27650.0 C8H17-4 = C2H5+C6H12-1 6.00E+11 0.50 27650.0 H+C8H16-3 = C8H17-4 2.500E+11 0.51 2620.0 H+C8H16-4 = C8H17-4 2.500E+11 0.51 2620.0 ! ! ! CLASS 4 ALKYL RADICAL ISOMERIZATION ! ! INCLUDE 3, 4, 5, AND 6 MEMBERED TRANSITION STATE RINGS ! ! C8H17-1 = C8H17-3 2.96E+00 3.08 1.102E+04 !TSANG 2009 1-OCTYL=3-OCTYL 7M P-S C8H17-1 = C8H17-4 6.92E+00 3.20 1.6558E+04 !TSANG 2007 1-C6H13=3-C6H13 5M P-S DUPLICATE C8H17-1 = C8H17-4 1.82E+02 2.55 1.0960E+04 !TSANG 2007 1-C6H13=2-C6H13 6M P-S DUPLICATE C8H17-2 = C8H17-4 1.42E+00 3.32 1.614E+04 !TSANG 2009 2-OCTYL=4OCTYL, 5M S-S C8H17-2 = C8H17-3 1.86E+00 3.27 1.320E+04 !TSANG 2009 2-OCTYL=3OCTYL, 6M S-S ! ! ! CLASS 5 H ATOM ABSTRACTION FROM OLEFINS ! !! ! C8H16-1+HO2<=>C8H15+H2O2 5.060E+02 3.37 1.372E+04 C8H16-2+HO2<=>C8H15+H2O2 5.060E+02 3.37 1.372E+04 C8H16-3+HO2<=>C8H15+H2O2 5.060E+02 3.37 1.372E+04 C8H16-4+HO2<=>C8H15+H2O2 5.060E+02 3.37 1.372E+04 ! C8H16-1 + OH = C8H15+H2O 3.740E+08 1.61 -3.500E+01 C8H16-2 + OH = C8H15+H2O 3.740E+08 1.61 -3.500E+01 C8H16-3 + OH = C8H15+H2O 3.740E+08 1.61 -3.500E+01 C8H16-4 + OH = C8H15+H2O 3.740E+08 1.61 -3.500E+01 ! C8H16-1+H = C8H15+H2 1.040E+07 2.40 4.471E+03 C8H16-2+H = C8H15+H2 1.040E+07 2.40 4.471E+03 C8H16-3+H = C8H15+H2 1.040E+07 2.40 4.471E+03 C8H16-4+H = C8H15+H2 1.040E+07 2.40 4.471E+03 ! C8H16-1+CH3 = C8H15+CH4 1.210E+01 3.46 5.481E+03 C8H16-2+CH3 = C8H15+CH4 1.210E+01 3.46 5.481E+03 C8H16-3+CH3 = C8H15+CH4 1.210E+01 3.46 5.481E+03 C8H16-4+CH3 = C8H15+CH4 1.210E+01 3.46 5.481E+03 ! C8H16-1+O = C8H15 + OH 4.420E+06 2.45 2.830E+03 C8H16-2+O = C8H15 + OH 4.420E+06 2.45 2.830E+03 C8H16-3+O = C8H15 + OH 4.420E+06 2.45 2.830E+03 C8H16-4+O = C8H15 + OH 4.420E+06 2.45 2.830E+03 ! ! ! ! ! CLASS 6 ADDITION REACTIONS WITH OLEFINS ! C8H16-1 + OH = CH2O+C7H15-1 1.000E+11 0.00 -4.000E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H16-1 + OH = CH3CHO+C6H13-1 1.000E+11 0.00 -4.000E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H16-1+O = CH2CHO+C6H13-1 1.000E+11 0.00 -1.050E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H16-2 + OH = CH3CHO+C6H13-1 1.000E+11 0.00 -4.000E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H16-2 + OH = C2H5CHO+C5H11-1 1.000E+11 0.00 -4.000E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H16-2+O = CH3CHO+C6H12-1 1.000E+11 0.00 -1.050E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H16-3 + OH = C2H5CHO+C5H11-1 1.000E+11 0.00 -4.000E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H16-3 + OH = NC3H7CHO+PC4H9 1.000E+11 0.00 -4.000E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H16-3+O = C2H5CHO+C5H10-1 1.000E+11 0.00 -1.050E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H16-4 + OH = NC3H7CHO+PC4H9 1.000E+11 0.00 -4.000E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H16-4+O = NC3H7CHO+C4H8-1 1.000E+11 0.00 -1.050E+03 REV / 0.000E+00 0.00 0.000E+00 / ! ! ! ! CLASS 7 ! ! ! ! C8H15+HO2<=>AC3H5CHO+PC4H9 + OH 9.640E+12 0.00 0.000E+00 C8H15+CH3O2<=>AC3H5CHO+PC4H9+CH3O 9.640E+12 0.00 0.000E+00 C8H15+C2H5O2<=>AC3H5CHO+PC4H9+C2H5O 9.640E+12 0.00 0.000E+00 ! ! ! ! CLASS 8 ALKENYL RADICAL DECOMPOSITION ! GLOBAL REACTIONS ! C8H15 = C2H3+C6H12-1 2.50E+13 0.00 3.500E+04 REV / 1.000E+11 0.00 9.600E+03 / C8H15 = C3H5-A+C5H10-1 2.50E+13 0.00 2.500E+04 REV / 1.000E+11 0.00 9.600E+03 / C8H15 = C4H71-1+C4H8-1 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / C8H15 = C5H91-5+C3H6 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / C8H15 = C6H111-6+C2H4 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / ! ! ! ! ! ! CLASS 9 OLEFIN DECOMPOSITION ! ! C8H16-1 = C5H11-1+C3H5-A 2.500E+16 0.00 7.100E+04 REV / 1.000E+13 0.00 0.000E+00 / C8H16-2 = C4H71-1+PC4H9 2.500E+16 0.00 7.100E+04 REV / 1.000E+13 0.00 0.000E+00 / C8H16-3 = C5H91-5+NC3H7 2.500E+16 0.00 7.100E+04 REV / 1.000E+13 0.00 0.000E+00 / C8H16-4 = C6H111-6+C2H5 2.500E+16 0.00 7.100E+04 REV / 1.000E+13 0.00 0.000E+00 / ! ! ! CLASS 10 RETROENE REACTIONS ! ! C8H16-1 = C5H10-1 + C3H6 3.98E+12 0 57629 ! ! C8H16-2 = C4H8-1 + C4H8-1 3.98E+12 0 57629 ! ! C8H16-3 = C3H6 + C5H10-1 3.98E+12 0 57629 ! C8H16-4 = C2H4 + C6H12-1 3.98E+12 0 57629 ! ! ! ! ! CLASS 11 ! ! ADDITION OF O2 TO ALKYL RADICALS ! C8H17-1 + O2 = C8H17O2-1 4.520E+12 0.00 0.000E+00 C8H17-2 + O2 = C8H17O2-2 7.540E+12 0.00 0.000E+00 C8H17-3 + O2 = C8H17O2-3 7.540E+12 0.00 0.000E+00 C8H17-4 + O2 = C8H17O2-4 7.540E+12 0.00 0.000E+00 ! ! ! CLASS 12 ! ! R + RO2 = RO + RO ! ! C8H17-1+C8H17O2-1 = C8H17O-1+C8H17O-1 7.000E+12 0.00 -1.000E+03 C8H17-1+C8H17O2-2 = C8H17O-1+C8H17O-2 7.000E+12 0.00 -1.000E+03 C8H17-1+C8H17O2-3 = C8H17O-1+C8H17O-3 7.000E+12 0.00 -1.000E+03 C8H17-1+C8H17O2-4 = C8H17O-1+C8H17O-4 7.000E+12 0.00 -1.000E+03 C8H17-2+C8H17O2-1 = C8H17O-2+C8H17O-1 7.000E+12 0.00 -1.000E+03 C8H17-2+C8H17O2-2 = C8H17O-2+C8H17O-2 7.000E+12 0.00 -1.000E+03 C8H17-2+C8H17O2-3 = C8H17O-2+C8H17O-3 7.000E+12 0.00 -1.000E+03 C8H17-2+C8H17O2-4 = C8H17O-2+C8H17O-4 7.000E+12 0.00 -1.000E+03 C8H17-3+C8H17O2-1 = C8H17O-3+C8H17O-1 7.000E+12 0.00 -1.000E+03 C8H17-3+C8H17O2-2 = C8H17O-3+C8H17O-2 7.000E+12 0.00 -1.000E+03 C8H17-3+C8H17O2-3 = C8H17O-3+C8H17O-3 7.000E+12 0.00 -1.000E+03 C8H17-3+C8H17O2-4 = C8H17O-3+C8H17O-4 7.000E+12 0.00 -1.000E+03 C8H17-4+C8H17O2-1 = C8H17O-4+C8H17O-1 7.000E+12 0.00 -1.000E+03 C8H17-4+C8H17O2-2 = C8H17O-4+C8H17O-2 7.000E+12 0.00 -1.000E+03 C8H17-4+C8H17O2-3 = C8H17O-4+C8H17O-3 7.000E+12 0.00 -1.000E+03 C8H17-4+C8H17O2-4 = C8H17O-4+C8H17O-4 7.000E+12 0.00 -1.000E+03 ! ! ! ! CLASS 13 ! ! R + HO2 = RO + OH REACTIONS ! C8H17-1+HO2 = C8H17O-1 + OH 7.000E+12 0.00 -1.000E+03 C8H17-2+HO2 = C8H17O-2 + OH 7.000E+12 0.00 -1.000E+03 C8H17-3+HO2 = C8H17O-3 + OH 7.000E+12 0.00 -1.000E+03 C8H17-4+HO2 = C8H17O-4 + OH 7.000E+12 0.00 -1.000E+03 ! ! CLASS 14 ! ! R + CH3O2 = RO + OH REACTIONS ! C8H17-1+CH3O2 = C8H17O-1+CH3O 7.000E+12 0.00 -1.000E+03 C8H17-2+CH3O2 = C8H17O-2+CH3O 7.000E+12 0.00 -1.000E+03 C8H17-3+CH3O2 = C8H17O-3+CH3O 7.000E+12 0.00 -1.000E+03 C8H17-4+CH3O2 = C8H17O-4+CH3O 7.000E+12 0.00 -1.000E+03 ! ! CLASS 15 ! ! RO2 ISOMERIZATION ! INCLUDES TRANSITION STATE RINGS OF 5, 6, 7, AND 8 ATOMS ! C8H17O2-1 = C8OOH1-2 2.000E+11 0.00 2.645E+04 C8H17O2-1 = C8OOH1-3 2.500E+10 0.00 2.045E+04 C8H17O2-1 = C8OOH1-4 3.125E+09 0.00 1.865E+04 C8H17O2-1 = C8OOH1-5 3.906E+08 0.00 2.165E+04 C8H17O2-2 = C8OOH2-1 3.000E+11 0.00 2.900E+04 C8H17O2-2 = C8OOH2-3 2.000E+11 0.00 2.645E+04 C8H17O2-2 = C8OOH2-4 2.500E+10 0.00 2.045E+04 C8H17O2-2 = C8OOH2-5 3.125E+09 0.00 1.865E+04 C8H17O2-2 = C8OOH2-6 3.906E+08 0.00 2.165E+04 C8H17O2-3 = C8OOH3-1 3.750E+10 0.00 2.400E+04 C8H17O2-3 = C8OOH3-2 2.000E+11 0.00 2.645E+04 C8H17O2-3 = C8OOH3-4 2.000E+11 0.00 2.645E+04 C8H17O2-3 = C8OOH3-5 2.500E+10 0.00 2.045E+04 C8H17O2-3 = C8OOH3-6 3.125E+09 0.00 1.865E+04 C8H17O2-3 = C8OOH3-7 3.906E+08 0.00 2.165E+04 C8H17O2-4 = C8OOH4-1 4.680E+09 0.00 2.195E+04 C8H17O2-4 = C8OOH4-2 2.500E+10 0.00 2.045E+04 C8H17O2-4 = C8OOH4-3 2.000E+11 0.00 2.645E+04 C8H17O2-4 = C8OOH4-5 2.000E+11 0.00 2.645E+04 C8H17O2-4 = C8OOH4-6 2.500E+10 0.00 2.045E+04 C8H17O2-4 = C8OOH4-7 3.125E+09 0.00 1.865E+04 C8H17O2-4 = C8OOH4-8 5.860E+08 0.00 2.515E+04 ! ! ! ! CLASS 16 RO2=HO2+ALKENE DIRECT ELIMINATION OF HO2 AND ALKENE FROM RO2 ! ! ! ! ! C8H17O2-1<=>C8H16-1+HO2 4.308E+36 -7.50 3.951E+04 C8H17O2-2<=>C8H16-1+HO2 5.920E+42 -9.43 4.153E+04 C8H17O2-2<=>C8H16-2+HO2 4.308E+36 -7.50 3.951E+04 C8H17O2-3<=>C8H16-2+HO2 4.308E+36 -7.50 3.951E+04 C8H17O2-3<=>C8H16-3+HO2 4.308E+36 -7.50 3.951E+04 C8H17O2-4<=>C8H16-3+HO2 4.308E+36 -7.50 3.951E+04 C8H17O2-4<=>C8H16-4+HO2 4.308E+36 -7.50 3.951E+04 ! ! ! ! ! CLASS 17 RO2 + HO2 = ROOH + O2 ! ! ! C8H17O2-1+HO2 = C8H17O2H-1 + O2 1.750E+10 0.00 -3.275E+03 C8H17O2-2+HO2 = C8H17O2H-2 + O2 1.750E+10 0.00 -3.275E+03 C8H17O2-3+HO2 = C8H17O2H-3 + O2 1.750E+10 0.00 -3.275E+03 C8H17O2-4+HO2 = C8H17O2H-4 + O2 1.750E+10 0.00 -3.275E+03 ! ! ! CLASS 18 RO2 + H2O2 = ROOH + HO2 ! ! C8H17O2-1+H2O2 = C8H17O2H-1+HO2 2.400E+12 0.00 1.000E+04 C8H17O2-2+H2O2 = C8H17O2H-2+HO2 2.400E+12 0.00 1.000E+04 C8H17O2-3+H2O2 = C8H17O2H-3+HO2 2.400E+12 0.00 1.000E+04 C8H17O2-4+H2O2 = C8H17O2H-4+HO2 2.400E+12 0.00 1.000E+04 ! ! ! ! CLASS 19 RO2 + CH3O2 = RO + CH3O + O2 ! ! ! C8H17O2-1+CH3O2 = C8H17O-1+CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H17O2-2+CH3O2 = C8H17O-2+CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H17O2-3+CH3O2 = C8H17O-3+CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H17O2-4+CH3O2 = C8H17O-4+CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / ! ! ! ! ! CLASS 20 ! ! RO2 + RO2 = RO + RO + O2 ! ! C8H17O2-1 + C8H17O2-1 = C8H17O-1 + C8H17O-1 + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H17O2-1 + C8H17O2-2 = C8H17O-1 + C8H17O-2 + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H17O2-1 + C8H17O2-3 = C8H17O-1 + C8H17O-3 + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H17O2-1 + C8H17O2-4 = C8H17O-1 + C8H17O-4 + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / ! C8H17O2-2 + C8H17O2-2 = C8H17O-2 + C8H17O-2 + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H17O2-2 + C8H17O2-3 = C8H17O-2 + C8H17O-3 + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H17O2-2 + C8H17O2-4 = C8H17O-2 + C8H17O-4 + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / ! C8H17O2-3 + C8H17O2-3 = C8H17O-3 + C8H17O-3 + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / C8H17O2-3 + C8H17O2-4 = C8H17O-3 + C8H17O-4 + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / ! C8H17O2-4 + C8H17O2-4 = C8H17O-4 + C8H17O-4 + O2 1.400E+16 -1.61 1.860E+03 REV / 0.000E+00 0.00 0.000E+00 / ! ! ! ! CLASS 21 ! ! ROOH = RO + OH ! C8H17O2H-1 = C8H17O-1 + OH 1.000E+16 0.00 3.900E+04 C8H17O2H-2 = C8H17O-2 + OH 1.000E+16 0.00 3.900E+04 C8H17O2H-3 = C8H17O-3 + OH 1.000E+16 0.00 3.900E+04 C8H17O2H-4 = C8H17O-4 + OH 1.000E+16 0.00 3.900E+04 ! ! ! ! ! CLASS 22 ALKOXY RADICAL DECOMPOSITION ! ! CH2O+C7H15-1 = C8H17O-1 1.00E+11 0. 11900. CH3CHO+C6H13-1 = C8H17O-2 1.00E+11 0. 11900. C2H5CHO+C5H11-1 = C8H17O-3 1.00E+11 0. 11900. NC3H7CHO+PC4H9 = C8H17O-4 1.00E+11 0. 11900. ! ! ! ! ! CLASS 23 ! ! QOOH = CYCLIC ETHER + OH ! ! ! C8OOH1-2 = C8O1-2 + OH 6.000E+11 0.00 2.200E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH2-1 = C8O1-2 + OH 6.000E+11 0.00 2.200E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH2-3 = C8O2-3 + OH 6.000E+11 0.00 2.200E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH3-2 = C8O2-3 + OH 6.000E+11 0.00 2.200E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH3-4 = C8O3-4 + OH 6.000E+11 0.00 2.200E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH4-3 = C8O3-4 + OH 6.000E+11 0.00 2.200E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH4-5 = C8O4-5 + OH 6.000E+11 0.00 2.200E+04 REV / 0.000E+00 0.00 0.000E+00 / ! ! C8OOH1-3 = C8O1-3 + OH 7.500E+10 0.00 1.525E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH3-1 = C8O1-3 + OH 7.500E+10 0.00 1.525E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH2-4 = C8O2-4 + OH 7.500E+10 0.00 1.525E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH4-2 = C8O2-4 + OH 7.500E+10 0.00 1.525E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH3-5 = C8O3-5 + OH 7.500E+10 0.00 1.525E+04 REV / 0.000E+00 0.00 0.000E+00 / ! C8OOH1-4 = C8O1-4 + OH 9.375E+09 0.00 7.000E+03 REV / 0.000E+00 0.00 0.000E+00 / C8OOH4-1 = C8O1-4 + OH 9.375E+09 0.00 7.000E+03 REV / 0.000E+00 0.00 0.000E+00 / C8OOH2-5 = C8O2-5 + OH 9.375E+09 0.00 7.000E+03 REV / 0.000E+00 0.00 0.000E+00 / C8OOH4-7 = C8O2-5 + OH 9.375E+09 0.00 7.000E+03 REV / 0.000E+00 0.00 0.000E+00 / C8OOH3-6 = C8O3-6 + OH 9.375E+09 0.00 7.000E+03 REV / 0.000E+00 0.00 0.000E+00 / ! ! ! ! C8OOH1-5 = C8O1-5 + OH 1.172E+09 0.00 1.800E+03 REV / 0.000E+00 0.00 0.000E+00 / C8OOH4-8 = C8O1-5 + OH 1.172E+09 0.00 1.800E+03 REV / 0.000E+00 0.00 0.000E+00 / C8OOH2-6 = C8O2-6 + OH 1.172E+09 0.00 1.800E+03 REV / 0.000E+00 0.00 0.000E+00 / C8OOH3-7 = C8O2-6 + OH 1.172E+09 0.00 1.800E+03 REV / 0.000E+00 0.00 0.000E+00 / ! ! ! ! ! CLASS 24 ! ! QOOH = Q + HO2 ! ! ! C8H16-1+HO2 = C8OOH1-2 1.00E+11 0.00 1.19E+04 C8H16-1+HO2 = C8OOH2-1 1.00E+11 0.00 1.19E+04 C8H16-2+HO2 = C8OOH2-3 1.00E+11 0.00 1.19E+04 C8H16-2+HO2 = C8OOH3-2 1.00E+11 0.00 1.19E+04 C8H16-3+HO2 = C8OOH3-4 1.00E+11 0.00 1.19E+04 C8H16-3+HO2 = C8OOH4-3 1.00E+11 0.00 1.19E+04 C8H16-4+HO2 = C8OOH4-5 1.00E+11 0.00 1.19E+04 ! ! ! ! ! ! ! CLASS 25 BETA DECOMPOSITION OF ROOH ! C8OOH1-3 = OH+CH2O+C7H14-1 1.00E+13 0.00 3.0E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH2-4 = OH+CH3CHO+C6H12-1 1.00E+13 0.00 3.0E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH3-1 = OH+C2H4+NC5H11CHO 1.00E+13 0.00 3.0E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH3-5 = OH+C2H5CHO+C5H10-1 1.00E+13 0.00 3.0E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH4-2 = OH+C3H6+NC4H9CHO 1.00E+13 0.00 3.0E+04 REV / 0.000E+00 0.00 0.000E+00 / C8OOH4-6 = OH+NC3H7CHO+C4H8-1 1.00E+13 0.00 3.0E+04 REV / 0.000E+00 0.00 0.000E+00 / ! ! ! ! CLASS 26 QOOH + O2 = O2QOOH ! ! ADDITION OF SECOND O2 ! ! C8OOH1-2 + O2 = C8OOH1-2O2 7.54E+12 0 0.00E+00 C8OOH1-3 + O2 = C8OOH1-3O2 7.54E+12 0 0.00E+00 C8OOH1-4 + O2 = C8OOH1-4O2 7.54E+12 0 0.00E+00 C8OOH1-5 + O2 = C8OOH1-5O2 7.54E+12 0 0.00E+00 ! C8OOH2-1 + O2 = C8OOH2-1O2 4.52E+12 0 0.00E+00 C8OOH2-3 + O2 = C8OOH2-3O2 7.54E+12 0 0.00E+00 C8OOH2-4 + O2 = C8OOH2-4O2 7.54E+12 0 0.00E+00 C8OOH2-5 + O2 = C8OOH2-5O2 7.54E+12 0 0.00E+00 C8OOH2-6 + O2 = C8OOH2-6O2 7.54E+12 0 0.00E+00 ! C8OOH3-1 + O2 = C8OOH3-1O2 4.52E+12 0 0.00E+00 C8OOH3-2 + O2 = C8OOH3-2O2 7.54E+12 0 0.00E+00 C8OOH3-4 + O2 = C8OOH3-4O2 7.54E+12 0 0.00E+00 C8OOH3-5 + O2 = C8OOH3-5O2 7.54E+12 0 0.00E+00 C8OOH3-6 + O2 = C8OOH3-6O2 7.54E+12 0 0.00E+00 C8OOH3-7 + O2 = C8OOH3-7O2 7.54E+12 0 0.00E+00 ! C8OOH4-1 + O2 = C8OOH4-1O2 4.52E+12 0 0.00E+00 C8OOH4-2 + O2 = C8OOH4-2O2 7.54E+12 0 0.00E+00 C8OOH4-3 + O2 = C8OOH4-3O2 7.54E+12 0 0.00E+00 C8OOH4-5 + O2 = C8OOH4-5O2 7.54E+12 0 0.00E+00 C8OOH4-6 + O2 = C8OOH4-6O2 7.54E+12 0 0.00E+00 C8OOH4-7 + O2 = C8OOH4-7O2 7.54E+12 0 0.00E+00 C8OOH4-8 + O2 = C8OOH4-8O2 4.52E+12 0 0.00E+00 ! ! ! ! CLASS 27 PRODUCTION OF KETOHYDROPEROXIDES ! ! ALTERNATIVE PATHWAYS NOT YET INCLUDED ! C8OOH1-2O2 = C8KET1-2 + OH 2.000E+11 0.00 2.600E+04 C8OOH1-3O2 = C8KET1-3 + OH 2.500E+10 0.00 2.100E+04 C8OOH1-4O2 = C8KET1-4 + OH 3.125E+09 0.00 1.895E+04 C8OOH1-5O2 = C8KET1-5 + OH 3.906E+08 0.00 2.215E+04 ! C8OOH2-1O2 = C8KET2-1 + OH 1.000E+11 0.00 2.345E+04 C8OOH2-3O2 = C8KET2-3 + OH 1.000E+11 0.00 2.345E+04 C8OOH2-4O2 = C8KET2-4 + OH 1.250E+10 0.00 1.745E+04 C8OOH2-5O2 = C8KET2-5 + OH 1.563E+09 0.00 1.565E+04 C8OOH2-6O2 = C8KET2-6 + OH 1.953E+08 0.00 1.865E+04 ! C8OOH3-1O2 = C8KET3-1 + OH 1.250E+10 0.00 1.745E+04 C8OOH3-2O2 = C8KET3-2 + OH 1.000E+11 0.00 2.345E+04 C8OOH3-4O2 = C8KET3-4 + OH 1.000E+11 0.00 2.345E+04 C8OOH3-5O2 = C8KET3-5 + OH 1.250E+10 0.00 1.745E+04 C8OOH3-6O2 = C8KET3-6 + OH 1.563E+09 0.00 1.565E+04 C8OOH3-7O2 = C8KET3-7 + OH 1.953E+08 0.00 1.865E+04 ! C8OOH4-1O2 = C8KET4-1 + OH 1.563E+09 0.00 1.565E+04 C8OOH4-2O2 = C8KET4-2 + OH 1.250E+10 0.00 1.745E+04 C8OOH4-3O2 = C8KET4-3 + OH 1.000E+11 0.00 2.345E+04 C8OOH4-5O2 = C8KET4-5 + OH 1.000E+11 0.00 2.345E+04 C8OOH4-6O2 = C8KET4-6 + OH 1.250E+10 0.00 1.745E+04 C8OOH4-7O2 = C8KET4-7 + OH 1.563E+09 0.00 1.565E+04 C8OOH4-8O2 = C8KET4-8 + OH 1.953E+08 0.00 1.865E+04 ! ! ! ! CLASS 28 KETOHYDROPEROXIDE DECOMP. ! ! C8KET1-2 = OH+HCO+NC6H13CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET1-3 = OH+CH2CHO+NC5H11CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET1-4 = OH+CH2CH2CHO+NC4H9CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET1-5 = OH+C3H6CHO-1+NC3H7CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET2-1 = OH+CH2O+NC6H13CO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET2-3 = OH+CH3CO+NC5H11CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET2-4 = OH+CH3COCH2+NC4H9CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET2-5 = OH+CH2CH2COCH3+NC3H7CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET2-6 = OH+C3H6COCH3-1+C2H5CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET3-1 = OH+CH2O+C5H11COCH2 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET3-2 = OH+CH3CHO+NC5H11CO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET3-4 = OH+C2H5CO+NC4H9CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET3-5 = OH+C2H5COCH2+NC3H7CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET3-6 = OH+C2H5COC2H4P+C2H5CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET3-7 = OH+C3H6COC2H5-1+CH3CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET4-1 = OH+CH2O+C4COC2H4P 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET4-2 = OH+CH3CHO+NC4H9COCH2 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET4-3 = OH+C2H5CHO+NC4H9CO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET4-5 = OH+NC3H7CO+NC3H7CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET4-6 = OH+NC3H7COCH2+C2H5CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET4-7 = OH+NC3H7COC2H4P+CH3CHO 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / C8KET4-8 = OH+C3COC3H6P+CH2O 1.000E+16 0.00 3.900E+04 REV / 0.000E+00 0.00 0.000E+00 / ! ! ! ! ! CLASS 29 REACTIONS OF CYCLIC ETHERS ! ! C8O1-2 + OH = C2H3CHO+C5H11-1+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O1-2 + OH = CH2CO+C6H13-1+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O1-3 + OH = C7H14-1+HCO+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O1-3 + OH = C2H4+NC5H11CO+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O1-4 + OH = CH2CHO+C6H12-1+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O1-4 + OH = C2H4+NC4H9COCH2+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O1-5 + OH = CH2CH2CHO+C5H10-1+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O1-5 + OH = C2H4+NC3H7COC2H4P+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O2-3 + OH = C2H3COCH3+PC4H9+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O2-3 + OH = CH3CHCO+C5H11-1+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O2-4 + OH = CH3CO+C6H12-1+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O2-4 + OH = C3H6+NC4H9CO+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O2-5 + OH = CH3COCH2+C5H10-1+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O2-5 + OH = C3H6+NC3H7COCH2+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O2-6 + OH = CH2CH2COCH3+C4H8-1+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O2-6 + OH = C3H6+C2H5COC2H4P+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O3-4 + OH = C2H5COC2H3+NC3H7+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O3-4 + OH = C2H5CHCO+PC4H9+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O3-5 + OH = C2H5CO+C5H10-1+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O3-5 + OH = C4H8-1+NC3H7CO+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O3-6 + OH = C2H5COCH2+C4H8-1+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O4-5 + OH = NC3H7COC2H3+C2H5+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / C8O4-5 + OH = NC3H7CHCO+NC3H7+H2O 2.50E+12 0.00 0.00 REV / 0.00 0.00 0.00 / ! C8O1-2+HO2 = C2H3CHO+C5H11-1+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O1-2+HO2 = CH2CO+C6H13-1+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O1-3+HO2 = C7H14-1+HCO+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O1-3+HO2 = C2H4+NC5H11CO+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O1-4+HO2 = CH2CHO+C6H12-1+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O1-4+HO2 = C2H4+NC4H9COCH2+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O1-5+HO2 = CH2CH2CHO+C5H10-1+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O1-5+HO2 = C2H4+NC3H7COC2H4P+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O2-3+HO2 = C2H3COCH3+PC4H9+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O2-3+HO2 = CH3CHCO+C5H11-1+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O2-4+HO2 = CH3CO+C6H12-1+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O2-4+HO2 = C3H6+NC4H9CO+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O2-5+HO2 = CH3COCH2+C5H10-1+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O2-5+HO2 = C3H6+NC3H7COCH2+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O2-6+HO2 = CH2CH2COCH3+C4H8-1+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O2-6+HO2 = C3H6+C2H5COC2H4P+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O3-4+HO2 = C2H5COC2H3+NC3H7+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O3-4+HO2 = C2H5CHCO+PC4H9+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O3-5+HO2 = C2H5CO+C5H10-1+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O3-5+HO2 = C4H8-1+NC3H7CO+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O3-6+HO2 = C2H5COCH2+C4H8-1+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O4-5+HO2 = NC3H7COC2H3+C2H5+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / C8O4-5+HO2 = NC3H7CHCO+NC3H7+H2O2 5.000E+12 0.00 1.770E+04 REV / 0.00 0.00 0.00 / ! ! ! ! CLASS 30 MISCELLANEOUS REACTIONS ! ! LARGE ALDEHYDES ! SIMPLIFIED CONSUMPTION MECHANISMS FOR ALDEHYDES LARGER THAN NC5 ! ! ! C5H11COC2H3+H = H2+C5H10-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C5H11COC2H3 + OH = H2O+C5H10-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C5H11COC2H3+O = OH+C5H10-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C5H11COC2H3+HO2 = H2O2+C5H10-1+C2H3CO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / C5H11COC2H3+H = H2+NC4H9CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C5H11COC2H3 + OH = H2O+NC4H9CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C5H11COC2H3+O = OH+NC4H9CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C5H11COC2H3+HO2 = H2O2+NC4H9CHCO+C2H3 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / ! C6H13COC2H3+H = H2+C6H12-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C6H13COC2H3 + OH = H2O+C6H12-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C6H13COC2H3+O = OH+C6H12-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C6H13COC2H3+HO2 = H2O2+C6H12-1+C2H3CO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / C6H13COC2H3+H = H2+C5H11CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C6H13COC2H3 + OH = H2O+C5H11CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C6H13COC2H3+O = OH+C5H11CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C6H13COC2H3+HO2 = H2O2+C5H11CHCO+C2H3 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / ! C5H11CHCO+H = H2+C5H10-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C5H11CHCO+O = OH+C5H10-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C5H11CHCO + OH = H2O+C5H10-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C5H11CHCO+HO2 = H2O2+C5H10-1+HCCO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / C5H11CHCO+H = C6H13-1+CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C5H11CHCO+O = C6H12-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C5H11CHCO + OH = C6H13-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / ! C6H13CHCO+H = H2+C6H12-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C6H13CHCO+O = OH+C6H12-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C6H13CHCO + OH = H2O+C6H12-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C6H13CHCO+HO2 = H2O2+C6H12-1+HCCO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / C6H13CHCO+H = C7H15-1+CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C6H13CHCO+O = C7H14-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C6H13CHCO + OH = C7H15-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / ! C7H15CHCO+H = H2+C7H14-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C7H15CHCO+O = OH+C7H14-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C7H15CHCO + OH = H2O+C7H14-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C7H15CHCO+HO2 = H2O2+C7H14-1+HCCO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / C7H15CHCO+H = C8H17-1+CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C7H15CHCO+O = C8H16-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / C7H15CHCO + OH = C8H17-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / ! ! DECOMPOSITION OF LARGE RADICALS ! C8H17COCH2 = C8H17-1+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / C7H15COCH2 = C7H15-1+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / C6H13COCH2 = C6H13-1+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / C5H11COCH2 = C5H11-1+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / ! C8COC2H4P = NC8H17CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / C7COC2H4P = NC7H15CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / C6COC2H4P = NC6H13CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / C5COC2H4P = NC5H11CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / C4COC2H4P = NC4H9CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / ! C8COC3H6P = C8H17COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / C7COC3H6P = C7H15COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / C6COC3H6P = C6H13COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / C5COC3H6P = C5H11COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / C4COC3H6P = NC4H9COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / C3COC3H6P = NC3H7COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / ! ! ! ! !!!!!!!!!!C8-C20 2-METHYLALKANE MECHANISM WITH LOW TEMPERATURE AND HIGH TEMP CHEMISTRY!!!!!!!!! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! CLASS 1 UNIMOLECULAR FUEL DECOMPOSITION ! C7H15-2A + H = C7H16-2 1.000E+14 0.00 0.000 C7H15-2B + H = C7H16-2 1.000E+14 0.00 0.000 C7H15-2C + H = C7H16-2 1.000E+14 0.00 0.000 C7H15-2D + H = C7H16-2 1.000E+14 0.00 0.000 C7H15-2E + H = C7H16-2 1.000E+14 0.00 0.000 C7H15-2F + H = C7H16-2 1.000E+14 0.00 0.000 ! CH3 + C6H13-2 = C7H16-2 1.000E+13 0.00 0.000 IC3H7 + PC4H9 = C7H16-2 8.000E+12 0.00 0.000 IC4H9 + NC3H7 = C7H16-2 8.000E+12 0.00 0.000 DC5H11 + C2H5 = C7H16-2 8.000E+12 0.00 0.000 EC6H13 + CH3 = C7H16-2 1.000E+13 0.00 0.000 ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! ! ! ! CLASS 1 UNIMOLECULAR FUEL DECOMPOSITION ! C8H17-2A + H = C8H18-2 1.000E+14 0.00 0.000 C8H17-2B + H = C8H18-2 1.000E+14 0.00 0.000 C8H17-2C + H = C8H18-2 1.000E+14 0.00 0.000 C8H17-2D + H = C8H18-2 1.000E+14 0.00 0.000 C8H17-2E + H = C8H18-2 1.000E+14 0.00 0.000 C8H17-2F + H = C8H18-2 1.000E+14 0.00 0.000 C8H17-2G + H = C8H18-2 1.000E+14 0.00 0.000 ! CH3 + C7H15-2 = C8H18-2 1.000E+13 0.00 0.000 IC3H7 + C5H11-1 = C8H18-2 8.000E+12 0.00 0.000 IC4H9 + PC4H9 = C8H18-2 8.000E+12 0.00 0.000 DC5H11 + NC3H7 = C8H18-2 8.000E+12 0.00 0.000 EC6H13 + C2H5 = C8H18-2 8.000E+12 0.00 0.000 C7H15-2F + CH3 = C8H18-2 1.000E+13 0.00 0.000 ! ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! CLASS 2 H ATOM ABSTRACTION FROM FUEL C7H16-2 + H = C7H15-2A + H2 1.330E+06 2.54 6.756E+03 C7H16-2 + H = C7H15-2B + H2 6.020E+05 2.40 2.583E+03 C7H16-2 + H = C7H15-2C + H2 1.300E+06 2.40 4.471E+03 C7H16-2 + H = C7H15-2D + H2 1.300E+06 2.40 4.471E+03 C7H16-2 + H = C7H15-2E + H2 1.300E+06 2.40 4.471E+03 C7H16-2 + H = C7H15-2F + H2 6.660E+05 2.54 6.756E+03 ! ! C7H16-2 + O = C7H15-2A + OH 1.960E+06 2.43 4.750E+03 C7H16-2 + O = C7H15-2B + OH 3.830E+05 2.41 1.140E+03 C7H16-2 + O = C7H15-2C + OH 5.520E+05 2.45 2.830E+03 C7H16-2 + O = C7H15-2D + OH 5.520E+05 2.45 2.830E+03 C7H16-2 + O = C7H15-2E + OH 5.520E+05 2.45 2.830E+03 C7H16-2 + O = C7H15-2F + OH 9.810E+05 2.43 4.750E+03 ! ! C7H16-2 + OH = C7H15-2A + H2O 3.348E+06 2.08 3.755E+02 C7H16-2 + OH = C7H15-2B + H2O 3.427E+08 1.32 -1.527E+02 C7H16-2 + OH = C7H15-2C + H2O 1.289E+09 1.07 -4.140E+02 C7H16-2 + OH = C7H15-2D + H2O 5.721E+06 1.81 -1.015E+03 C7H16-2 + OH = C7H15-2E + H2O 7.052E+09 0.94 5.047E+02 C7H16-2 + OH = C7H15-2F + H2O 1.366E+07 1.81 8.683E+02 ! ! C7H16-2 + CH3 = C7H15-2A + CH4 9.040E-01 3.65 7.154E+03 C7H16-2 + CH3 = C7H15-2B + CH4 6.010E-10 6.36 8.930E+02 C7H16-2 + CH3 = C7H15-2C + CH4 1.510E+00 3.46 5.481E+03 C7H16-2 + CH3 = C7H15-2D + CH4 1.510E+00 3.46 5.481E+03 C7H16-2 + CH3 = C7H15-2E + CH4 1.510E+00 3.46 5.481E+03 C7H16-2 + CH3 = C7H15-2F + CH4 4.520E-01 3.65 7.154E+03 ! ! C7H16-2 + HO2 = C7H15-2A + H2O2 4.080E+01 3.59 1.716E+04 C7H16-2 + HO2 = C7H15-2B + H2O2 6.500E+02 3.01 1.209E+04 C7H16-2 + HO2 = C7H15-2C + H2O2 6.320E+01 3.37 1.372E+04 C7H16-2 + HO2 = C7H15-2D + H2O2 6.320E+01 3.37 1.372E+04 C7H16-2 + HO2 = C7H15-2E + H2O2 6.320E+01 3.37 1.372E+04 C7H16-2 + HO2 = C7H15-2F + H2O2 2.040E+01 3.59 1.716E+04 ! ! C7H16-2 + CH3O = C7H15-2A + CH3OH 4.338E+11 0.00 6.548E+03 C7H16-2 + CH3O = C7H15-2B + CH3OH 2.290E+10 0.00 2.873E+03 C7H16-2 + CH3O = C7H15-2C + CH3OH 1.450E+11 0.00 4.571E+03 C7H16-2 + CH3O = C7H15-2D + CH3OH 1.450E+11 0.00 4.571E+03 C7H16-2 + CH3O = C7H15-2E + CH3OH 1.450E+11 0.00 4.571E+03 C7H16-2 + CH3O = C7H15-2F + CH3OH 2.169E+11 0.00 6.548E+03 ! ! C7H16-2 + O2 = C7H15-2A + HO2 6.000E+13 0.00 5.229E+04 C7H16-2 + O2 = C7H15-2B + HO2 1.000E+13 0.00 4.820E+04 C7H16-2 + O2 = C7H15-2C + HO2 2.000E+13 0.00 4.964E+04 C7H16-2 + O2 = C7H15-2D + HO2 2.000E+13 0.00 4.964E+04 C7H16-2 + O2 = C7H15-2E + HO2 2.000E+13 0.00 4.964E+04 C7H16-2 + O2 = C7H15-2F + HO2 3.000E+13 0.00 5.280E+04 ! ! C7H16-2 + C2H5 = C7H15-2A + C2H6 1.000E+11 0.00 1.340E+04 C7H16-2 + C2H5 = C7H15-2B + C2H6 1.000E+11 0.00 7.900E+03 C7H16-2 + C2H5 = C7H15-2C + C2H6 5.000E+10 0.00 1.040E+04 C7H16-2 + C2H5 = C7H15-2D + C2H6 5.000E+10 0.00 1.040E+04 C7H16-2 + C2H5 = C7H15-2E + C2H6 5.000E+10 0.00 1.040E+04 C7H16-2 + C2H5 = C7H15-2F + C2H6 5.000E+10 0.00 1.340E+04 ! ! C7H16-2 + C2H3 = C7H15-2A + C2H4 1.000E+12 0.00 1.800E+04 C7H16-2 + C2H3 = C7H15-2B + C2H4 2.000E+11 0.00 1.430E+04 C7H16-2 + C2H3 = C7H15-2C + C2H4 4.000E+11 0.00 1.680E+04 C7H16-2 + C2H3 = C7H15-2D + C2H4 4.000E+11 0.00 1.680E+04 C7H16-2 + C2H3 = C7H15-2E + C2H4 4.000E+11 0.00 1.680E+04 C7H16-2 + C2H3 = C7H15-2F + C2H4 5.000E+11 0.00 1.800E+04 ! ! C7H16-2 + CH3O2 = C7H15-2A + CH3O2H 1.386E+00 3.97 1.828E+04 C7H16-2 + CH3O2 = C7H15-2B + CH3O2H 2.060E+02 3.12 1.319E+04 C7H16-2 + CH3O2 = C7H15-2C + CH3O2H 1.0185E+01 3.58 1.481E+04 C7H16-2 + CH3O2 = C7H15-2D + CH3O2H 1.0185E+01 3.58 1.481E+04 C7H16-2 + CH3O2 = C7H15-2E + CH3O2H 1.0185E+01 3.58 1.481E+04 C7H16-2 + CH3O2 = C7H15-2F + CH3O2H 6.930E-01 3.97 1.828E+04 ! ! C7H16-2 + C7H15-2A = C7H15-2B + C7H16-2 2.500E+10 0.00 7.900E+03 REV / 1.500E+11 0.00 1.230E+04 / C7H16-2 + C7H15-2A = C7H15-2C + C7H16-2 5.000E+10 0.00 1.040E+04 REV / 1.500E+11 0.00 1.230E+04 / C7H16-2 + C7H15-2A = C7H15-2D + C7H16-2 5.000E+10 0.00 1.040E+04 REV / 1.500E+11 0.00 1.230E+04 / C7H16-2 + C7H15-2A = C7H15-2E + C7H16-2 5.000E+10 0.00 1.040E+04 REV / 1.500E+11 0.00 1.230E+04 / C7H16-2 + C7H15-2A = C7H15-2F + C7H16-2 7.500E+10 0.00 1.230E+04 REV / 1.500E+11 0.00 1.230E+04 / ! ! C7H16-2 + C7H15-2B = C7H15-2C + C7H16-2 5.000E+10 0.00 1.040E+04 REV / 2.500E+10 0.00 7.900E+03 / C7H16-2 + C7H15-2B = C7H15-2D + C7H16-2 5.000E+10 0.00 1.040E+04 REV / 2.500E+10 0.00 7.900E+03 / C7H16-2 + C7H15-2B = C7H15-2E + C7H16-2 5.000E+10 0.00 1.040E+04 REV / 2.500E+10 0.00 7.900E+03 / C7H16-2 + C7H15-2B = C7H15-2F + C7H16-2 7.500E+10 0.00 1.230E+04 REV / 2.500E+10 0.00 7.900E+03 / ! ! C7H16-2 + C7H15-2C = C7H15-2D + C7H16-2 5.000E+10 0.00 1.040E+04 REV / 5.000E+10 0.00 1.040E+04 / C7H16-2 + C7H15-2C = C7H15-2E + C7H16-2 5.000E+10 0.00 1.040E+04 REV / 5.000E+10 0.00 1.040E+04 / C7H16-2 + C7H15-2C = C7H15-2F + C7H16-2 7.500E+10 0.00 1.230E+04 REV / 5.000E+10 0.00 1.040E+04 / ! ! C7H16-2 + C7H15-2D = C7H15-2E + C7H16-2 5.000E+10 0.00 1.040E+04 REV / 5.000E+10 0.00 1.040E+04 / C7H16-2 + C7H15-2D = C7H15-2F + C7H16-2 7.500E+10 0.00 1.230E+04 REV / 5.000E+10 0.00 1.040E+04 / ! ! C7H16-2 + C7H15-2E = C7H15-2F + C7H16-2 7.500E+10 0.00 1.230E+04 REV / 5.000E+10 0.00 1.040E+04 / ! ! C7H16-2 + C7H15OO-1-2 = C7H15-2A + C7H15OOH-1-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-2-2 = C7H15-2A + C7H15OOH-2-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-3-2 = C7H15-2A + C7H15OOH-3-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-4-2 = C7H15-2A + C7H15OOH-4-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-5-2 = C7H15-2A + C7H15OOH-5-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-6-2 = C7H15-2A + C7H15OOH-6-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! C7H16-2 + C7H15OO-1-2 = C7H15-2B + C7H15OOH-1-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-2-2 = C7H15-2B + C7H15OOH-2-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-3-2 = C7H15-2B + C7H15OOH-3-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-4-2 = C7H15-2B + C7H15OOH-4-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-5-2 = C7H15-2B + C7H15OOH-5-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-6-2 = C7H15-2B + C7H15OOH-6-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! C7H16-2 + C7H15OO-1-2 = C7H15-2C + C7H15OOH-1-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-2-2 = C7H15-2C + C7H15OOH-2-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-3-2 = C7H15-2C + C7H15OOH-3-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-4-2 = C7H15-2C + C7H15OOH-4-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-5-2 = C7H15-2C + C7H15OOH-5-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-6-2 = C7H15-2C + C7H15OOH-6-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! C7H16-2 + C7H15OO-1-2 = C7H15-2D + C7H15OOH-1-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-2-2 = C7H15-2D + C7H15OOH-2-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-3-2 = C7H15-2D + C7H15OOH-3-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-4-2 = C7H15-2D + C7H15OOH-4-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-5-2 = C7H15-2D + C7H15OOH-5-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-6-2 = C7H15-2D + C7H15OOH-6-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! C7H16-2 + C7H15OO-1-2 = C7H15-2E + C7H15OOH-1-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-2-2 = C7H15-2E + C7H15OOH-2-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-3-2 = C7H15-2E + C7H15OOH-3-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-4-2 = C7H15-2E + C7H15OOH-4-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-5-2 = C7H15-2E + C7H15OOH-5-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-6-2 = C7H15-2E + C7H15OOH-6-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! C7H16-2 + C7H15OO-1-2 = C7H15-2F + C7H15OOH-1-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-2-2 = C7H15-2F + C7H15OOH-2-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-3-2 = C7H15-2F + C7H15OOH-3-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-4-2 = C7H15-2F + C7H15OOH-4-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-5-2 = C7H15-2F + C7H15OOH-5-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C7H16-2 + C7H15OO-6-2 = C7H15-2F + C7H15OOH-6-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! ! ! ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! CLASS 2 H ATOM ABSTRACTION FROM FUEL C8H18-2 + H = C8H17-2A + H2 1.330E+06 2.54 6.756E+03 C8H18-2 + H = C8H17-2B + H2 6.020E+05 2.40 2.583E+03 C8H18-2 + H = C8H17-2C + H2 1.300E+06 2.40 4.471E+03 C8H18-2 + H = C8H17-2D + H2 1.300E+06 2.40 4.471E+03 C8H18-2 + H = C8H17-2E + H2 1.300E+06 2.40 4.471E+03 C8H18-2 + H = C8H17-2F + H2 1.300E+06 2.40 4.471E+03 C8H18-2 + H = C8H17-2G + H2 6.660E+05 2.54 6.756E+03 ! ! C8H18-2 + O = C8H17-2A + OH 1.960E+06 2.43 4.750E+03 C8H18-2 + O = C8H17-2B + OH 3.830E+05 2.41 1.140E+03 C8H18-2 + O = C8H17-2C + OH 5.520E+05 2.45 2.830E+03 C8H18-2 + O = C8H17-2D + OH 5.520E+05 2.45 2.830E+03 C8H18-2 + O = C8H17-2E + OH 5.520E+05 2.45 2.830E+03 C8H18-2 + O = C8H17-2F + OH 5.520E+05 2.45 2.830E+03 C8H18-2 + O = C8H17-2G + OH 9.810E+05 2.43 4.750E+03 ! ! C8H18-2 + OH = C8H17-2A + H2O 1.056E+10 0.97 1.590E+03 C8H18-2 + OH = C8H17-2B + H2O 5.730E+10 0.51 6.300E+01 C8H18-2 + OH = C8H17-2C + H2O 4.680E+07 1.61 -3.500E+01 C8H18-2 + OH = C8H17-2D + H2O 4.680E+07 1.61 -3.500E+01 C8H18-2 + OH = C8H17-2E + H2O 4.680E+07 1.61 -3.500E+01 C8H18-2 + OH = C8H17-2F + H2O 4.680E+07 1.61 -3.500E+01 C8H18-2 + OH = C8H17-2G + H2O 5.280E+09 0.97 1.590E+03 ! ! C8H18-2 + CH3 = C8H17-2A + CH4 9.040E-01 3.65 7.154E+03 C8H18-2 + CH3 = C8H17-2B + CH4 6.010E-10 6.36 8.930E+02 C8H18-2 + CH3 = C8H17-2C + CH4 1.510E+00 3.46 5.481E+03 C8H18-2 + CH3 = C8H17-2D + CH4 1.510E+00 3.46 5.481E+03 C8H18-2 + CH3 = C8H17-2E + CH4 1.510E+00 3.46 5.481E+03 C8H18-2 + CH3 = C8H17-2F + CH4 1.510E+00 3.46 5.481E+03 C8H18-2 + CH3 = C8H17-2G + CH4 4.520E-01 3.65 7.154E+03 ! ! C8H18-2 + HO2 = C8H17-2A + H2O2 4.080E+01 3.59 1.716E+04 C8H18-2 + HO2 = C8H17-2B + H2O2 6.500E+02 3.01 1.209E+04 C8H18-2 + HO2 = C8H17-2C + H2O2 6.320E+01 3.37 1.372E+04 C8H18-2 + HO2 = C8H17-2D + H2O2 6.320E+01 3.37 1.372E+04 C8H18-2 + HO2 = C8H17-2E + H2O2 6.320E+01 3.37 1.372E+04 C8H18-2 + HO2 = C8H17-2F + H2O2 6.320E+01 3.37 1.372E+04 C8H18-2 + HO2 = C8H17-2G + H2O2 2.040E+01 3.59 1.716E+04 ! ! C8H18-2 + CH3O = C8H17-2A + CH3OH 4.338E+11 0.00 6.548E+03 C8H18-2 + CH3O = C8H17-2B + CH3OH 2.290E+10 0.00 2.873E+03 C8H18-2 + CH3O = C8H17-2C + CH3OH 1.450E+11 0.00 4.571E+03 C8H18-2 + CH3O = C8H17-2D + CH3OH 1.450E+11 0.00 4.571E+03 C8H18-2 + CH3O = C8H17-2E + CH3OH 1.450E+11 0.00 4.571E+03 C8H18-2 + CH3O = C8H17-2F + CH3OH 1.450E+11 0.00 4.571E+03 C8H18-2 + CH3O = C8H17-2G + CH3OH 2.169E+11 0.00 6.548E+03 ! ! C8H18-2 + O2 = C8H17-2A + HO2 6.000E+13 0.00 5.229E+04 C8H18-2 + O2 = C8H17-2B + HO2 1.000E+13 0.00 4.820E+04 C8H18-2 + O2 = C8H17-2C + HO2 2.000E+13 0.00 4.964E+04 C8H18-2 + O2 = C8H17-2D + HO2 2.000E+13 0.00 4.964E+04 C8H18-2 + O2 = C8H17-2E + HO2 2.000E+13 0.00 4.964E+04 C8H18-2 + O2 = C8H17-2F + HO2 2.000E+13 0.00 4.964E+04 C8H18-2 + O2 = C8H17-2G + HO2 3.000E+13 0.00 5.280E+04 ! ! C8H18-2 + C2H5 = C8H17-2A + C2H6 1.000E+11 0.00 1.340E+04 C8H18-2 + C2H5 = C8H17-2B + C2H6 1.000E+11 0.00 7.900E+03 C8H18-2 + C2H5 = C8H17-2C + C2H6 5.000E+10 0.00 1.040E+04 C8H18-2 + C2H5 = C8H17-2D + C2H6 5.000E+10 0.00 1.040E+04 C8H18-2 + C2H5 = C8H17-2E + C2H6 5.000E+10 0.00 1.040E+04 C8H18-2 + C2H5 = C8H17-2F + C2H6 5.000E+10 0.00 1.040E+04 C8H18-2 + C2H5 = C8H17-2G + C2H6 5.000E+10 0.00 1.340E+04 ! ! C8H18-2 + C2H3 = C8H17-2A + C2H4 1.000E+12 0.00 1.800E+04 C8H18-2 + C2H3 = C8H17-2B + C2H4 2.000E+11 0.00 1.430E+04 C8H18-2 + C2H3 = C8H17-2C + C2H4 4.000E+11 0.00 1.680E+04 C8H18-2 + C2H3 = C8H17-2D + C2H4 4.000E+11 0.00 1.680E+04 C8H18-2 + C2H3 = C8H17-2E + C2H4 4.000E+11 0.00 1.680E+04 C8H18-2 + C2H3 = C8H17-2F + C2H4 4.000E+11 0.00 1.680E+04 C8H18-2 + C2H3 = C8H17-2G + C2H4 5.000E+11 0.00 1.800E+04 ! ! C8H18-2 + CH3O2 = C8H17-2A + CH3O2H 1.386E+00 3.97 1.828E+04 C8H18-2 + CH3O2 = C8H17-2B + CH3O2H 2.060E+02 3.12 1.319E+04 C8H18-2 + CH3O2 = C8H17-2C + CH3O2H 1.0185E+01 3.58 1.481E+04 C8H18-2 + CH3O2 = C8H17-2D + CH3O2H 1.0185E+01 3.58 1.481E+04 C8H18-2 + CH3O2 = C8H17-2E + CH3O2H 1.0185E+01 3.58 1.481E+04 C8H18-2 + CH3O2 = C8H17-2F + CH3O2H 1.0185E+01 3.58 1.481E+04 C8H18-2 + CH3O2 = C8H17-2G + CH3O2H 6.930E-01 3.97 1.828E+04 ! ! C8H18-2 + C8H17-2A = C8H17-2B + C8H18-2 2.500E+10 0.00 7.900E+03 REV / 1.500E+11 0.00 1.230E+04 / C8H18-2 + C8H17-2A = C8H17-2C + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 1.500E+11 0.00 1.230E+04 / C8H18-2 + C8H17-2A = C8H17-2D + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 1.500E+11 0.00 1.230E+04 / C8H18-2 + C8H17-2A = C8H17-2E + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 1.500E+11 0.00 1.230E+04 / C8H18-2 + C8H17-2A = C8H17-2F + C8H18-2 5.000E+10 0.00 1.230E+04 REV / 1.500E+11 0.00 1.040E+04 / C8H18-2 + C8H17-2A = C8H17-2G + C8H18-2 7.500E+10 0.00 1.230E+04 REV / 1.500E+11 0.00 1.230E+04 / ! ! C8H18-2 + C8H17-2B = C8H17-2C + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 2.500E+10 0.00 7.900E+03 / C8H18-2 + C8H17-2B = C8H17-2D + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 2.500E+10 0.00 7.900E+03 / C8H18-2 + C8H17-2B = C8H17-2E + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 2.500E+10 0.00 7.900E+03 / C8H18-2 + C8H17-2B = C8H17-2F + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 2.500E+10 0.00 7.900E+03 / C8H18-2 + C8H17-2B = C8H17-2G + C8H18-2 7.500E+10 0.00 1.230E+04 REV / 2.500E+10 0.00 7.900E+03 / ! ! C8H18-2 + C8H17-2C = C8H17-2D + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 5.000E+10 0.00 1.040E+04 / C8H18-2 + C8H17-2C = C8H17-2E + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 5.000E+10 0.00 1.040E+04 / C8H18-2 + C8H17-2C = C8H17-2F + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 5.000E+10 0.00 1.040E+04 / C8H18-2 + C8H17-2C = C8H17-2G + C8H18-2 7.500E+10 0.00 1.230E+04 REV / 5.000E+10 0.00 1.040E+04 / ! ! C8H18-2 + C8H17-2D = C8H17-2E + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 5.000E+10 0.00 1.040E+04 / C8H18-2 + C8H17-2D = C8H17-2F + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 5.000E+10 0.00 1.040E+04 / C8H18-2 + C8H17-2D = C8H17-2G + C8H18-2 7.500E+10 0.00 1.230E+04 REV / 5.000E+10 0.00 1.040E+04 / ! ! C8H18-2 + C8H17-2E = C8H17-2F + C8H18-2 5.000E+10 0.00 1.040E+04 REV / 5.000E+10 0.00 1.040E+04 / C8H18-2 + C8H17-2E = C8H17-2G + C8H18-2 7.500E+10 0.00 1.230E+04 REV / 5.000E+10 0.00 1.040E+04 / ! C8H18-2 + C8H17-2F = C8H17-2G + C8H18-2 7.500E+10 0.00 1.230E+04 REV / 5.000E+10 0.00 1.040E+04 / ! ! C8H18-2 + C8H17OO-1-2 = C8H17-2A + C8H17OOH-1-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-2-2 = C8H17-2A + C8H17OOH-2-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-3-2 = C8H17-2A + C8H17OOH-3-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-4-2 = C8H17-2A + C8H17OOH-4-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-5-2 = C8H17-2A + C8H17OOH-5-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-6-2 = C8H17-2A + C8H17OOH-6-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-7-2 = C8H17-2A + C8H17OOH-7-2 1.200E+13 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! C8H18-2 + C8H17OO-1-2 = C8H17-2B + C8H17OOH-1-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-2-2 = C8H17-2B + C8H17OOH-2-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-3-2 = C8H17-2B + C8H17OOH-3-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-4-2 = C8H17-2B + C8H17OOH-4-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-5-2 = C8H17-2B + C8H17OOH-5-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-6-2 = C8H17-2B + C8H17OOH-6-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-7-2 = C8H17-2B + C8H17OOH-7-2 2.000E+12 0.00 1.600E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! C8H18-2 + C8H17OO-1-2 = C8H17-2C + C8H17OOH-1-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-2-2 = C8H17-2C + C8H17OOH-2-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-3-2 = C8H17-2C + C8H17OOH-3-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-4-2 = C8H17-2C + C8H17OOH-4-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-5-2 = C8H17-2C + C8H17OOH-5-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-6-2 = C8H17-2C + C8H17OOH-6-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-7-2 = C8H17-2C + C8H17OOH-7-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! C8H18-2 + C8H17OO-1-2 = C8H17-2D + C8H17OOH-1-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-2-2 = C8H17-2D + C8H17OOH-2-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-3-2 = C8H17-2D + C8H17OOH-3-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-4-2 = C8H17-2D + C8H17OOH-4-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-5-2 = C8H17-2D + C8H17OOH-5-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-6-2 = C8H17-2D + C8H17OOH-6-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-7-2 = C8H17-2D + C8H17OOH-7-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! C8H18-2 + C8H17OO-1-2 = C8H17-2E + C8H17OOH-1-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-2-2 = C8H17-2E + C8H17OOH-2-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-3-2 = C8H17-2E + C8H17OOH-3-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-4-2 = C8H17-2E + C8H17OOH-4-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-5-2 = C8H17-2E + C8H17OOH-5-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-6-2 = C8H17-2E + C8H17OOH-6-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-7-2 = C8H17-2E + C8H17OOH-7-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! C8H18-2 + C8H17OO-1-2 = C8H17-2F + C8H17OOH-1-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-2-2 = C8H17-2F + C8H17OOH-2-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-3-2 = C8H17-2F + C8H17OOH-3-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-4-2 = C8H17-2F + C8H17OOH-4-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-5-2 = C8H17-2F + C8H17OOH-5-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-6-2 = C8H17-2F + C8H17OOH-6-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-7-2 = C8H17-2F + C8H17OOH-7-2 4.000E+12 0.00 1.770E+04 REV / 1.440E+10 0.00 1.500E+04 / ! ! C8H18-2 + C8H17OO-1-2 = C8H17-2G + C8H17OOH-1-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-2-2 = C8H17-2G + C8H17OOH-2-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-3-2 = C8H17-2G + C8H17OOH-3-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-4-2 = C8H17-2G + C8H17OOH-4-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-5-2 = C8H17-2G + C8H17OOH-5-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-6-2 = C8H17-2G + C8H17OOH-6-2 6.000E+12 0.00 2.043E+04 REV / 1.440E+10 0.00 1.500E+04 / C8H18-2 + C8H17OO-7-2 = C8H17-2G + C8H17OOH-7-2 6.000E+12 0.00 2.043E+04 ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! CLASS 3 ALKYL RADICAL DECOMPOSITION ! ! C7H15-2A = PC4H9 + C3H6 3.68E+15 -0.56 31359 C7H15-2A = CH3 + C6H12-1 9.55E+14 -0.59 30592 H + C7H14-1-2 = C7H15-2A 2.500E+11 0.51 2620.0 ! C7H15-2B = NC3H7 + IC4H8 1.71E+12 0.31 26610 H + C7H14-1-2 = C7H15-2B 4.240E+11 0.51 1230.0 H + C7H14-2-2 = C7H15-2B 2.500E+11 0.51 2620.0 ! C7H15-2C = C2H5 + CC5H10 3.08E+13 0.03 28992 C7H15-2C = CH3 + C6H12-2 1.77E+13 0.11 30542 H + C7H14-2-2 = C7H15-2C 2.500E+11 0.51 2620.0 H + C7H14-3-2 = C7H15-2C 2.500E+11 0.51 2620.0 ! C7H15-2D = IC3H7 + C4H8-1 6.98E+12 0.16 24963 C7H15-2D = CH3 + DC6H12 9.55E+14 -0.59 30592 H + C7H14-3-2 = C7H15-2D 2.500E+11 0.51 2620.0 H + C7H14-4-2 = C7H15-2D 2.500E+11 0.51 2620.0 ! C7H15-2E = IC4H9 + C3H6 1.06E+13 0.07 27125 H + C7H14-4-2 = C7H15-2E 2.500E+11 0.51 2620.0 H + C7H14-5-2 = C7H15-2E 2.500E+11 0.51 2620.0 ! C7H15-2F = DC5H11 + C2H4 2.64E+15 -0.55 31136 H + C7H14-5-2 = C7H15-2F 2.500E+11 0.51 2620.0 ! ! ! ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! CLASS 3 ALKYL RADICAL DECOMPOSITION ! ! C8H17-2A = C5H11-1 + C3H6 3.68E+15 -0.56 31359 C8H17-2A = CH3 + C7H14-1 9.55E+14 -0.59 30592 H + C8H16-1-2 = C8H17-2A 2.500E+11 0.51 2620.0 ! C8H17-2B = PC4H9 + IC4H8 1.71E+12 0.31 26610 H + C8H16-1-2 = C8H17-2B 4.240E+11 0.51 1230.0 H + C8H16-2-2 = C8H17-2B 2.500E+11 0.51 2620.0 ! C8H17-2C = NC3H7 + CC5H10 3.08E+13 0.03 28992 C8H17-2C = CH3 + C7H14-2 1.77E+13 0.11 30542 H + C8H16-2-2 = C8H17-2C 2.500E+11 0.51 2620.0 H + C8H16-3-2 = C8H17-2C 2.500E+11 0.51 2620.0 ! C8H17-2D = IC3H7 + C5H10-1 6.98E+12 0.16 24963 C8H17-2D = C2H5 + DC6H12 3.08E+13 0.03 28992 H + C8H16-3-2 = C8H17-2D 2.500E+11 0.51 2620.0 H + C8H16-4-2 = C8H17-2D 2.500E+11 0.51 2620.0 ! C8H17-2E = IC4H9 + C4H8-1 6.98E+12 0.16 24963 C8H17-2E = CH3 + C7H14-5-2 9.55E+14 -0.59 30592 H + C8H16-4-2 = C8H17-2E 2.500E+11 0.51 2620.0 H + C8H16-5-2 = C8H17-2E 2.500E+11 0.51 2620.0 ! C8H17-2F = DC5H11 + C3H6 1.06E+13 0.07 27125 H + C8H16-5-2 = C8H17-2F 2.500E+11 0.51 2620.0 H + C8H16-6-2 = C8H17-2F 2.500E+11 0.51 2620.0 ! ! C8H17-2G = EC6H13 + C2H4 2.64E+15 -0.55 31136 H + C8H16-6-2 = C8H17-2G 2.500E+11 0.51 2620.0 ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! CLASS 4 ALKYL RADICAL ISOMERIZATION ! INCLUDE 5, 6, AND 7 MEMBERED TRANSITION STATE RINGS ONLY ! C7H15-2A = C7H15-2D 6.92E+00 3.20 1.6558E+04 !TSANG 2007 1-C6H13=3-C6H13 5M P-S C7H15-2A = C7H15-2E 1.82E+02 2.55 1.0960E+04 !TSANG 2007 1-C6H13=2-C6H13 6M P-S C7H15-2A = C7H15-2F 6.69E+02 2.31 1.395E+04 !AWAN 2010 6-5MEJ=1-5MEH, 7M P-P C7H15-2B = C7H15-2E 1.27E+01 3.07 1.744E+04 !AWAN 2010 5-5MEH=2-5MEH, 5M T-S C7H15-2B = C7H15-2F 4.86E+01 2.62 1.200E+04 !AWAN 2010 5-5MEH=1-5MEH, 6M T-P C7H15-2F = C7H15-2C 6.92E+00 3.20 1.6558E+04 !TSANG 2007 1-C6H13=3-C6H13 5M P-S ! ! ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! CLASS 4 ALKYL RADICAL ISOMERIZATION ! INCLUDE 5, 6 AND 7 MEMBERED TRANSITION STATE RINGS ! ! C8H17-2A = C8H17-2D 6.92E+00 3.20 1.6558E+04 !TSANG 2007 1-C6H13=3-C6H13 5M P-S C8H17-2A = C8H17-2E 1.82E+02 2.55 1.0960E+04 !TSANG 2007 1-C6H13=2-C6H13 6M P-S C8H17-2A = C8H17-2F 2.96E+00 3.08 1.102E+04 !TSANG 2009 1-OCTYL=3-OCTYL. 7M P-S C8H17-2B = C8H17-2E 1.27E+01 3.07 1.744E+04 !AWAN 2010 5-5MEH=2-5MEH, 5M T-S C8H17-2B = C8H17-2F 4.11E+02 2.42 1.150E+04 !AWAN 2010 5-5MEH=1-5MEH, 6M T-S C8H17-2B = C8H17-2G 4.05E+00 2.51 1.38E+04 !ESTIMATED BY MANI SARATHY 2010, 7M T-P C8H17-2C = C8H17-2F 1.42E+00 3.32 1.614E+04 !TSANG 2009 2-OCTY=4OCTYL, 5M S-S C8H17-2G = C8H17-2C 1.82E+02 2.55 1.0960E+04 !TSANG 2007 1-C6H13=2-C6H13 6M P-S C8H17-2G = C8H17-2D 6.92E+00 3.20 1.6558E+04 !TSANG 2007 1-C6H13=3-C6H13 5M P-S ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! CLASS 5 ! H ATOM ABSTRACTION FROM ALKENES BY OH, HO2, H, CH3, AND O ! ! ! THE FOLLOWING ARE GLOBAL REACTIONS USED FOR SIMPLICITY. ABSTRACTIONS FORM A C7H13-1-2 RADICAL WHICH IS A LUMP OF ALL POSSIBLE RADICALS C7H14-1-2 + OH = C7H13-1-2 + H2O 3.280E+08 1.61 -3.500E+01 C7H14-2-2 + OH = C7H13-1-2 + H2O 3.280E+08 1.61 -3.500E+01 C7H14-3-2 + OH = C7H13-1-2 + H2O 3.280E+08 1.61 -3.500E+01 C7H14-4-2 + OH = C7H13-1-2 + H2O 3.280E+08 1.61 -3.500E+01 C7H14-5-2 + OH = C7H13-1-2 + H2O 3.280E+08 1.61 -3.500E+01 ! ! C7H14-1-2 + HO2 = C7H13-1-2 + H2O2 4.420E+02 3.37 1.372E+04 C7H14-2-2 + HO2 = C7H13-1-2 + H2O2 4.420E+02 3.37 1.372E+04 C7H14-3-2 + HO2 = C7H13-1-2 + H2O2 4.420E+02 3.37 1.372E+04 C7H14-4-2 + HO2 = C7H13-1-2 + H2O2 4.420E+02 3.37 1.372E+04 C7H14-5-2 + HO2 = C7H13-1-2 + H2O2 4.420E+02 3.37 1.372E+04 ! ! ! THE FOLLOWING ARE GLOBAL REACTIONS USED FOR SIMPLICITY. ABSTRACTIONS FORM A C7H13-1-2 RADICAL WHICH IS A LUMP OF ALL POSSIBLE RADICALS C7H14-1-2 + H = C7H13-1-2 + H2 9.100E+06 2.40 4.471E+03 C7H14-2-2 + H = C7H13-1-2 + H2 9.100E+06 2.40 4.471E+03 C7H14-3-2 + H = C7H13-1-2 + H2 9.100E+06 2.40 4.471E+03 C7H14-4-2 + H = C7H13-1-2 + H2 9.100E+06 2.40 4.471E+03 C7H14-5-2 + H = C7H13-1-2 + H2 9.100E+06 2.40 4.471E+03 ! ! THE FOLLOWING ARE GLOBAL REACTIONS USED FOR SIMPLICITY. ABSTRACTIONS FORM A C7H13-1-2 RADICAL WHICH IS A LUMP OF ALL POSSIBLE RADICALS C7H14-1-2 + CH3 = C7H13-1-2 + CH4 1.060E+01 3.46 5.481E+03 C7H14-2-2 + CH3 = C7H13-1-2 + CH4 1.060E+01 3.46 5.481E+03 C7H14-3-2 + CH3 = C7H13-1-2 + CH4 1.060E+01 3.46 5.481E+03 C7H14-4-2 + CH3 = C7H13-1-2 + CH4 1.060E+01 3.46 5.481E+03 C7H14-5-2 + CH3 = C7H13-1-2 + CH4 1.060E+01 3.46 5.481E+03 ! ! ! THE FOLLOWING ARE GLOBAL REACTIONS USED FOR SIMPLICITY. ABSTRACTIONS FORM A C7H13-1-2 RADICAL WHICH IS A LUMP OF ALL POSSIBLE RADICALS C7H14-1-2 + O = C7H13-1-2 + OH 3.860E+06 2.45 2.830E+03 C7H14-2-2 + O = C7H13-1-2 + OH 3.860E+06 2.45 2.830E+03 C7H14-3-2 + O = C7H13-1-2 + OH 3.860E+06 2.45 2.830E+03 C7H14-4-2 + O = C7H13-1-2 + OH 3.860E+06 2.45 2.830E+03 C7H14-5-2 + O = C7H13-1-2 + OH 3.860E+06 2.45 2.830E+03 ! ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! ! CLASS 5 ! H ATOM ABSTRACTION FROM ALKENES BY OH, H, CH3, AND O ! ! ! THE FOLLOWING ARE GLOBAL REACTIONS USED FOR SIMPLICITY. ABSTRACTIONS FORM A C8H15-1-2 RADICAL WHICH IS A LUMP OF ALL POSSIBLE RADICALS C8H16-1-2 + OH = C8H15-1-2 + H2O 3.740E+08 1.61 -3.500E+01 C8H16-2-2 + OH = C8H15-1-2 + H2O 3.740E+08 1.61 -3.500E+01 C8H16-3-2 + OH = C8H15-1-2 + H2O 3.740E+08 1.61 -3.500E+01 C8H16-4-2 + OH = C8H15-1-2 + H2O 3.740E+08 1.61 -3.500E+01 C8H16-5-2 + OH = C8H15-1-2 + H2O 3.740E+08 1.61 -3.500E+01 C8H16-6-2 + OH = C8H15-1-2 + H2O 3.740E+08 1.61 -3.500E+01 ! ! C8H16-1-2 + HO2 = C8H15-1-2 + H2O2 5.060E+02 3.37 1.372E+04 C8H16-2-2 + HO2 = C8H15-1-2 + H2O2 5.060E+02 3.37 1.372E+04 C8H16-3-2 + HO2 = C8H15-1-2 + H2O2 5.060E+02 3.37 1.372E+04 C8H16-4-2 + HO2 = C8H15-1-2 + H2O2 5.060E+02 3.37 1.372E+04 C8H16-5-2 + HO2 = C8H15-1-2 + H2O2 5.060E+02 3.37 1.372E+04 C8H16-6-2 + HO2 = C8H15-1-2 + H2O2 5.060E+02 3.37 1.372E+04 ! ! THE FOLLOWING ARE GLOBAL REACTIONS USED FOR SIMPLICITY. ABSTRACTIONS FORM A C8H15-1-2 RADICAL WHICH IS A LUMP OF ALL POSSIBLE RADICALS C8H16-1-2 + H = C8H15-1-2 + H2 1.040E+07 2.40 4.471E+03 C8H16-2-2 + H = C8H15-1-2 + H2 1.040E+07 2.40 4.471E+03 C8H16-3-2 + H = C8H15-1-2 + H2 1.040E+07 2.40 4.471E+03 C8H16-4-2 + H = C8H15-1-2 + H2 1.040E+07 2.40 4.471E+03 C8H16-5-2 + H = C8H15-1-2 + H2 1.040E+07 2.40 4.471E+03 C8H16-6-2 + H = C8H15-1-2 + H2 1.040E+07 2.40 4.471E+03 ! ! THE FOLLOWING ARE GLOBAL REACTIONS USED FOR SIMPLICITY. ABSTRACTIONS FORM A C8H15-1-2 RADICAL WHICH IS A LUMP OF ALL POSSIBLE RADICALS C8H16-1-2 + CH3 = C8H15-1-2 + CH4 1.210E+01 3.46 5.481E+03 C8H16-2-2 + CH3 = C8H15-1-2 + CH4 1.210E+01 3.46 5.481E+03 C8H16-3-2 + CH3 = C8H15-1-2 + CH4 1.210E+01 3.46 5.481E+03 C8H16-4-2 + CH3 = C8H15-1-2 + CH4 1.210E+01 3.46 5.481E+03 C8H16-5-2 + CH3 = C8H15-1-2 + CH4 1.210E+01 3.46 5.481E+03 C8H16-6-2 + CH3 = C8H15-1-2 + CH4 1.210E+01 3.46 5.481E+03 ! ! THE FOLLOWING ARE GLOBAL REACTIONS USED FOR SIMPLICITY. ABSTRACTIONS FORM A C8H15-1-2 RADICAL WHICH IS A LUMP OF ALL POSSIBLE RADICALS C8H16-1-2 + O = C8H15-1-2 + OH 4.420E+06 2.45 2.830E+03 C8H16-2-2 + O = C8H15-1-2 + OH 4.420E+06 2.45 2.830E+03 C8H16-3-2 + O = C8H15-1-2 + OH 4.420E+06 2.45 2.830E+03 C8H16-4-2 + O = C8H15-1-2 + OH 4.420E+06 2.45 2.830E+03 C8H16-5-2 + O = C8H15-1-2 + OH 4.420E+06 2.45 2.830E+03 C8H16-6-2 + O = C8H15-1-2 + OH 4.420E+06 2.45 2.830E+03 ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! CLASS 6 ADDITION OF RADICAL SPECIES TO ALKENES ! ! C7H14-1-2 + OH = CH2O + C6H13-2 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C7H14-1-2 + OH = CH3COCH3 + PC4H9 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C7H14-2-2 + OH = CH3COCH3 + PC4H9 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C7H14-3-2 + OH = C2H5CHO + IC4H9 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C7H14-4-2 + OH = C2H5CHO + IC4H9 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C7H14-4-2 + OH = CH3CHO + DC5H11 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C7H14-5-2 + OH = CH3CHO + DC5H11 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C7H14-5-2 + OH = CH2O + EC6H13 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / ! C7H14-1-2 + O = CH2O + C6H12-2 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C7H14-1-2 + O = CH3COCH3 + C4H8-1 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C7H14-2-2 + O = CH3COCH3 + C4H8-1 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C7H14-3-2 + O = C2H5CHO + IC4H8 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C7H14-4-2 + O = C2H5CHO + IC4H8 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C7H14-4-2 + O = CH3CHO + CC5H10 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C7H14-5-2 + O = CH3CHO + CC5H10 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C7H14-5-2 + O = CH2O + DC6H12 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! ! ! ! ! ! ! ! CLASS 6 ADDITION OF RADICAL SPECIES TO ALKENES ! ! C8H16-1-2 + OH = CH2O + C7H15-2 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C8H16-1-2 + OH = CH3COCH3 + C5H11-1 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C8H16-2-2 + OH = CH3COCH3 + C5H11-1 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C8H16-3-2 + OH = NC3H7CHO + IC4H9 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C8H16-4-2 + OH = NC3H7CHO + IC4H9 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C8H16-4-2 + OH = C2H5CHO + DC5H11 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C8H16-5-2 + OH = C2H5CHO + DC5H11 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C8H16-5-2 + OH = CH3CHO + EC6H13 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C8H16-6-2 + OH = CH3CHO + EC6H13 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / C8H16-6-2 + OH = CH2O + C7H15-2F 1.00E+11 0.00 -4.00E+03 REV / 0.00 0.00 0.00 / ! C8H16-1-2 + O = CH2O + C7H14-2 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C8H16-1-2 + O = CH3COCH3 + C5H10-1 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C8H16-2-2 + O = CH3COCH3 + C5H10-1 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C8H16-3-2 + O = NC3H7CHO + IC4H8 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C8H16-4-2 + O = NC3H7CHO + IC4H8 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C8H16-4-2 + O = C2H5CHO + CC5H10 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C8H16-5-2 + O = C2H5CHO + CC5H10 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C8H16-5-2 + O = CH3CHO + DC6H12 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C8H16-6-2 + O = CH3CHO + DC6H12 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / C8H16-6-2 + O = CH2O + C7H14-5-2 1.00E+11 0.00 -1.05E+03 REV / 0.00 0.00 0.00 / ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! CLASS 7 ! C7H13-1-2+HO2<=>AC3H5CHO+NC3H7 + OH 9.640E+12 0.00 0.000E+00 C7H13-1-2+CH3O2<=>AC3H5CHO+NC3H7+CH3O 9.640E+12 0.00 0.000E+00 C7H13-1-2+C2H5O2<=>AC3H5CHO+NC3H7+C2H5O 9.640E+12 0.00 0.000E+00 ! ! ! 2-METHYLHEPTANE ! CLASS 7 ! C8H15-1-2+HO2<=>AC3H5CHO+PC4H9 + OH 9.640E+12 0.00 0.000E+00 C8H15-1-2+CH3O2<=>AC3H5CHO+PC4H9+CH3O 9.640E+12 0.00 0.000E+00 C8H15-1-2+C2H5O2<=>AC3H5CHO+PC4H9+C2H5O 9.640E+12 0.00 0.000E+00 ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! CLASS 8 ALKENYL RADICAL DECOMPOSITION GLOBAL REACTIONS ! ! ! THE COMPLEXITY OF THIS SECTION IS REDUCED SINCE ONLY ONE GLOBAL ALKENYL RADICAL WAS FORMED IN CLASS 5 (I.E., C7H13-1-2A) C7H13-1-2 = C3H6 + C4H71-4 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / C7H13-1-2 = IC4H8 + C3H5-A 2.50E+13 0.00 2.500E+04 REV / 1.000E+11 0.00 9.600E+03 / C7H13-1-2 = CC5H10 + C2H3 2.50E+13 0.00 3.500E+04 REV / 1.000E+11 0.00 9.600E+03 / ! C7H13-1-2 = C3H5-T + C4H8-1 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / C7H13-1-2 = IC4H7 + C3H6 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / C7H13-1-2 = IC5H9 + C2H4 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! CLASS 8 ALKENYL RADICAL DECOMPOSITION GLOBAL REACTIONS ! ! C8H15-1-2 = C3H6 + C5H91-5 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / C8H15-1-2 = IC4H8 + C4H71-4 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / C8H15-1-2 = CC5H10 + C3H5-A 2.50E+13 0.00 2.500E+04 REV / 1.000E+11 0.00 9.600E+03 / C8H15-1-2 = DC6H12 + C2H3 2.50E+13 0.00 3.500E+04 REV / 1.000E+11 0.00 9.600E+03 / ! C8H15-1-2 = C3H5-T + C5H10-1 2.50E+13 0.00 2.500E+04 REV / 1.000E+11 0.00 9.600E+03 / C8H15-1-2 = IC4H7 + C4H8-1 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / C8H15-1-2 = IC5H9 + C3H6 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / C8H15-1-2 = IC6H11 + C2H4 2.50E+13 0.00 3.000E+04 REV / 1.000E+11 0.00 9.600E+03 / ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! CLASS 9 DECOMPOSITION OF ALKENES ! ! C7H14-1-2 = IC4H7 + NC3H7 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / C7H14-2-2 = IC5H9 + C2H5 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / C7H14-3-2 = IC6H11 + CH3 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / ! ! C7H14-4-2 = IC3H7 + C4H71-4 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / C7H14-5-2 = IC4H7 + NC3H7 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! CLASS 9 DECOMPOSITION OF ALKENES ! ! C8H16-1-2 = IC4H7 + PC4H9 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / C8H16-2-2 = IC5H9 + NC3H7 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / C8H16-3-2 = IC6H11 + C2H5 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / C8H16-4-2 = C7H13-1-2 + CH3 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / ! ! C8H16-4-2 = IC3H7 + C5H91-5 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / C8H16-5-2 = IC4H7 + PC4H9 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / C8H16-6-2 = IC5H9 + NC3H7 2.50E+16 0 71000 REV / 1.000E+13 0.00 0.000E+00 / ! ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! CLASS 10 RETROENE REACTIONS ! ! ! ! C7H14-1-2 = C4H8-1 + C3H6 3.98E+12 0 57629 C8H16-1-2 = C5H10-1 + C3H6 3.98E+12 0 57629 ! ! C7H14-2-2 = C2H4 + CC5H10 3.98E+12 0 57629 C8H16-2-2 = C3H6 + CC5H10 3.98E+12 0 57629 ! ! ! ! C8H16-3-2 = C2H4 + DC6H12 3.98E+12 0 57629 ! ! C7H14-4-2 = C4H8-1 + C3H6 3.98E+12 0 57629 C8H16-4-2 = C5H10-1 + C3H6 3.98E+12 0 57629 ! ! C7H14-5-2 = C3H6 + IC4H8 3.98E+12 0 57629 C8H16-5-2 = C4H8-1 + IC4H8 3.98E+12 0 57629 ! ! C8H16-6-2 = C3H6 + CC5H10 3.98E+12 0 57629 ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! CLASS 11 ADDITION OF O2 TO ALKYL ! ! C7H15-2A + O2 = C7H15OO-1-2 6.87E+16 -1.627 1.99E+02 C7H15-2B + O2 = C7H15OO-2-2 9.75564E+11 0.325 -417.27 C7H15-2C + O2 = C7H15OO-3-2 3.487E+14 -0.816 -536.49 C7H15-2D + O2 = C7H15OO-4-2 3.487E+14 -0.816 -536.49 C7H15-2E + O2 = C7H15OO-5-2 3.487E+14 -0.816 -536.49 C7H15-2F + O2 = C7H15OO-6-2 6.87E+16 -1.627 1.99E+02 ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! CLASS 11 ADDITION OF O2 TO ALKYL ! ! C8H17-2A + O2 = C8H17OO-1-2 4.52E+12 0 0 C8H17-2B + O2 = C8H17OO-2-2 1.41E+13 0 0 C8H17-2C + O2 = C8H17OO-3-2 7.54E+12 0 0 C8H17-2D + O2 = C8H17OO-4-2 7.54E+12 0 0 C8H17-2E + O2 = C8H17OO-5-2 7.54E+12 0 0 C8H17-2F + O2 = C8H17OO-6-2 7.54E+12 0 0 C8H17-2G + O2 = C8H17OO-7-2 4.52E+12 0 0 ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! ! CLASS 12 R. + R'OO. = RO. + R'O. ! ADDITION OF ALKYL RADICAL (R.) WITH ALKYLPEROXY RADICAL (R'OO.) TO FORM TWO RO MOLECULES. ! ! ! ! ! C7H15-2A + C7H15OO-1-2 = C7H15O-1-2 + C7H15O-1-2 7.00E+12 0 -1000 C7H15-2A + C7H15OO-2-2 = C7H15O-1-2 + C7H15O-2-2 7.00E+12 0 -1000 C7H15-2A + C7H15OO-3-2 = C7H15O-1-2 + C7H15O-3-2 7.00E+12 0 -1000 C7H15-2A + C7H15OO-4-2 = C7H15O-1-2 + C7H15O-4-2 7.00E+12 0 -1000 C7H15-2A + C7H15OO-5-2 = C7H15O-1-2 + C7H15O-5-2 7.00E+12 0 -1000 C7H15-2A + C7H15OO-6-2 = C7H15O-1-2 + C7H15O-6-2 7.00E+12 0 -1000 ! ! C7H15-2B + C7H15OO-1-2 = C7H15O-2-2 + C7H15O-1-2 7.00E+12 0 -1000 C7H15-2B + C7H15OO-2-2 = C7H15O-2-2 + C7H15O-2-2 7.00E+12 0 -1000 C7H15-2B + C7H15OO-3-2 = C7H15O-2-2 + C7H15O-3-2 7.00E+12 0 -1000 C7H15-2B + C7H15OO-4-2 = C7H15O-2-2 + C7H15O-4-2 7.00E+12 0 -1000 C7H15-2B + C7H15OO-5-2 = C7H15O-2-2 + C7H15O-5-2 7.00E+12 0 -1000 C7H15-2B + C7H15OO-6-2 = C7H15O-2-2 + C7H15O-6-2 7.00E+12 0 -1000 C7H15-2C + C7H15OO-1-2 = C7H15O-3-2 + C7H15O-1-2 7.00E+12 0 -1000 C7H15-2C + C7H15OO-2-2 = C7H15O-3-2 + C7H15O-2-2 7.00E+12 0 -1000 C7H15-2C + C7H15OO-3-2 = C7H15O-3-2 + C7H15O-3-2 7.00E+12 0 -1000 C7H15-2C + C7H15OO-4-2 = C7H15O-3-2 + C7H15O-4-2 7.00E+12 0 -1000 C7H15-2C + C7H15OO-5-2 = C7H15O-3-2 + C7H15O-5-2 7.00E+12 0 -1000 C7H15-2C + C7H15OO-6-2 = C7H15O-3-2 + C7H15O-6-2 7.00E+12 0 -1000 ! C7H15-2D + C7H15OO-1-2 = C7H15O-4-2 + C7H15O-1-2 7.00E+12 0 -1000 C7H15-2D + C7H15OO-2-2 = C7H15O-4-2 + C7H15O-2-2 7.00E+12 0 -1000 C7H15-2D + C7H15OO-3-2 = C7H15O-4-2 + C7H15O-3-2 7.00E+12 0 -1000 C7H15-2D + C7H15OO-4-2 = C7H15O-4-2 + C7H15O-4-2 7.00E+12 0 -1000 C7H15-2D + C7H15OO-5-2 = C7H15O-4-2 + C7H15O-5-2 7.00E+12 0 -1000 C7H15-2D + C7H15OO-6-2 = C7H15O-4-2 + C7H15O-6-2 7.00E+12 0 -1000 ! ! C7H15-2E + C7H15OO-1-2 = C7H15O-5-2 + C7H15O-1-2 7.00E+12 0 -1000 C7H15-2E + C7H15OO-2-2 = C7H15O-5-2 + C7H15O-2-2 7.00E+12 0 -1000 C7H15-2E + C7H15OO-3-2 = C7H15O-5-2 + C7H15O-3-2 7.00E+12 0 -1000 C7H15-2E + C7H15OO-4-2 = C7H15O-5-2 + C7H15O-4-2 7.00E+12 0 -1000 C7H15-2E + C7H15OO-5-2 = C7H15O-5-2 + C7H15O-5-2 7.00E+12 0 -1000 C7H15-2E + C7H15OO-6-2 = C7H15O-5-2 + C7H15O-6-2 7.00E+12 0 -1000 ! ! C7H15-2F + C7H15OO-1-2 = C7H15O-6-2 + C7H15O-1-2 7.00E+12 0 -1000 C7H15-2F + C7H15OO-2-2 = C7H15O-6-2 + C7H15O-2-2 7.00E+12 0 -1000 C7H15-2F + C7H15OO-3-2 = C7H15O-6-2 + C7H15O-3-2 7.00E+12 0 -1000 C7H15-2F + C7H15OO-4-2 = C7H15O-6-2 + C7H15O-4-2 7.00E+12 0 -1000 C7H15-2F + C7H15OO-5-2 = C7H15O-6-2 + C7H15O-5-2 7.00E+12 0 -1000 C7H15-2F + C7H15OO-6-2 = C7H15O-6-2 + C7H15O-6-2 7.00E+12 0 -1000 ! ! 2-METHYLHEPTANE ! ! ! ! ! ! CLASS 12 R. + R'OO. = RO. + R'O. ! ADDITION OF ALKYL RADICAL (R.) WITH ALKYLPEROXY RADICAL (R'OO.) TO FORM TWO RO MOLECULES. ! ! ! ! ! C8H17-2A + C8H17OO-1-2 = C8H17O-1-2 + C8H17O-1-2 7.00E+12 0 -1000 C8H17-2A + C8H17OO-2-2 = C8H17O-1-2 + C8H17O-2-2 7.00E+12 0 -1000 C8H17-2A + C8H17OO-3-2 = C8H17O-1-2 + C8H17O-3-2 7.00E+12 0 -1000 C8H17-2A + C8H17OO-4-2 = C8H17O-1-2 + C8H17O-4-2 7.00E+12 0 -1000 C8H17-2A + C8H17OO-5-2 = C8H17O-1-2 + C8H17O-5-2 7.00E+12 0 -1000 C8H17-2A + C8H17OO-6-2 = C8H17O-1-2 + C8H17O-6-2 7.00E+12 0 -1000 C8H17-2A + C8H17OO-7-2 = C8H17O-1-2 + C8H17O-7-2 7.00E+12 0 -1000 ! ! ! ! ! ! ! C8H17-2B + C8H17OO-1-2 = C8H17O-2-2 + C8H17O-1-2 7.00E+12 0 -1000 C8H17-2B + C8H17OO-2-2 = C8H17O-2-2 + C8H17O-2-2 7.00E+12 0 -1000 C8H17-2B + C8H17OO-3-2 = C8H17O-2-2 + C8H17O-3-2 7.00E+12 0 -1000 C8H17-2B + C8H17OO-4-2 = C8H17O-2-2 + C8H17O-4-2 7.00E+12 0 -1000 C8H17-2B + C8H17OO-5-2 = C8H17O-2-2 + C8H17O-5-2 7.00E+12 0 -1000 C8H17-2B + C8H17OO-6-2 = C8H17O-2-2 + C8H17O-6-2 7.00E+12 0 -1000 C8H17-2B + C8H17OO-7-2 = C8H17O-2-2 + C8H17O-7-2 7.00E+12 0 -1000 ! ! ! ! ! ! ! C8H17-2C + C8H17OO-1-2 = C8H17O-3-2 + C8H17O-1-2 7.00E+12 0 -1000 C8H17-2C + C8H17OO-2-2 = C8H17O-3-2 + C8H17O-2-2 7.00E+12 0 -1000 C8H17-2C + C8H17OO-3-2 = C8H17O-3-2 + C8H17O-3-2 7.00E+12 0 -1000 C8H17-2C + C8H17OO-4-2 = C8H17O-3-2 + C8H17O-4-2 7.00E+12 0 -1000 C8H17-2C + C8H17OO-5-2 = C8H17O-3-2 + C8H17O-5-2 7.00E+12 0 -1000 C8H17-2C + C8H17OO-6-2 = C8H17O-3-2 + C8H17O-6-2 7.00E+12 0 -1000 C8H17-2C + C8H17OO-7-2 = C8H17O-3-2 + C8H17O-7-2 7.00E+12 0 -1000 ! ! ! ! ! ! ! C8H17-2D + C8H17OO-1-2 = C8H17O-4-2 + C8H17O-1-2 7.00E+12 0 -1000 C8H17-2D + C8H17OO-2-2 = C8H17O-4-2 + C8H17O-2-2 7.00E+12 0 -1000 C8H17-2D + C8H17OO-3-2 = C8H17O-4-2 + C8H17O-3-2 7.00E+12 0 -1000 C8H17-2D + C8H17OO-4-2 = C8H17O-4-2 + C8H17O-4-2 7.00E+12 0 -1000 C8H17-2D + C8H17OO-5-2 = C8H17O-4-2 + C8H17O-5-2 7.00E+12 0 -1000 C8H17-2D + C8H17OO-6-2 = C8H17O-4-2 + C8H17O-6-2 7.00E+12 0 -1000 C8H17-2D + C8H17OO-7-2 = C8H17O-4-2 + C8H17O-7-2 7.00E+12 0 -1000 ! ! ! ! ! ! ! C8H17-2E + C8H17OO-1-2 = C8H17O-5-2 + C8H17O-1-2 7.00E+12 0 -1000 C8H17-2E + C8H17OO-2-2 = C8H17O-5-2 + C8H17O-2-2 7.00E+12 0 -1000 C8H17-2E + C8H17OO-3-2 = C8H17O-5-2 + C8H17O-3-2 7.00E+12 0 -1000 C8H17-2E + C8H17OO-4-2 = C8H17O-5-2 + C8H17O-4-2 7.00E+12 0 -1000 C8H17-2E + C8H17OO-5-2 = C8H17O-5-2 + C8H17O-5-2 7.00E+12 0 -1000 C8H17-2E + C8H17OO-6-2 = C8H17O-5-2 + C8H17O-6-2 7.00E+12 0 -1000 C8H17-2E + C8H17OO-7-2 = C8H17O-5-2 + C8H17O-7-2 7.00E+12 0 -1000 ! ! ! ! ! ! ! C8H17-2F + C8H17OO-1-2 = C8H17O-6-2 + C8H17O-1-2 7.00E+12 0 -1000 C8H17-2F + C8H17OO-2-2 = C8H17O-6-2 + C8H17O-2-2 7.00E+12 0 -1000 C8H17-2F + C8H17OO-3-2 = C8H17O-6-2 + C8H17O-3-2 7.00E+12 0 -1000 C8H17-2F + C8H17OO-4-2 = C8H17O-6-2 + C8H17O-4-2 7.00E+12 0 -1000 C8H17-2F + C8H17OO-5-2 = C8H17O-6-2 + C8H17O-5-2 7.00E+12 0 -1000 C8H17-2F + C8H17OO-6-2 = C8H17O-6-2 + C8H17O-6-2 7.00E+12 0 -1000 C8H17-2F + C8H17OO-7-2 = C8H17O-6-2 + C8H17O-7-2 7.00E+12 0 -1000 ! ! ! ! ! ! ! C8H17-2G + C8H17OO-1-2 = C8H17O-7-2 + C8H17O-1-2 7.00E+12 0 -1000 C8H17-2G + C8H17OO-2-2 = C8H17O-7-2 + C8H17O-2-2 7.00E+12 0 -1000 C8H17-2G + C8H17OO-3-2 = C8H17O-7-2 + C8H17O-3-2 7.00E+12 0 -1000 C8H17-2G + C8H17OO-4-2 = C8H17O-7-2 + C8H17O-4-2 7.00E+12 0 -1000 C8H17-2G + C8H17OO-5-2 = C8H17O-7-2 + C8H17O-5-2 7.00E+12 0 -1000 C8H17-2G + C8H17OO-6-2 = C8H17O-7-2 + C8H17O-6-2 7.00E+12 0 -1000 C8H17-2G + C8H17OO-7-2 = C8H17O-7-2 + C8H17O-7-2 7.00E+12 0 -1000 ! ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! CLASS 13 R. + HOO. = RO. + OH. ! ADDITION OF ALKYL RADICAL (R.) WITH HYDROPEROXY RADICAL (HOO.) TO FORM RO AND OH. ! ! ! ! ! C7H15-2A + HO2 = C7H15O-1-2 + OH 7.00E+12 0 -1000 C7H15-2B + HO2 = C7H15O-2-2 + OH 7.00E+12 0 -1000 C7H15-2C + HO2 = C7H15O-3-2 + OH 7.00E+12 0 -1000 C7H15-2D + HO2 = C7H15O-4-2 + OH 7.00E+12 0 -1000 C7H15-2E + HO2 = C7H15O-5-2 + OH 7.00E+12 0 -1000 C7H15-2F + HO2 = C7H15O-6-2 + OH 7.00E+12 0 -1000 ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ADDITION OF ALKYL RADICAL (R.) WITH HYDROPEROXY RADICAL (HOO.) TO FORM RO AND OH. ! ! ! ! ! C8H17-2A + HO2 = C8H17O-1-2 + OH 7.00E+12 0 -1000 C8H17-2B + HO2 = C8H17O-2-2 + OH 7.00E+12 0 -1000 C8H17-2C + HO2 = C8H17O-3-2 + OH 7.00E+12 0 -1000 C8H17-2D + HO2 = C8H17O-4-2 + OH 7.00E+12 0 -1000 C8H17-2E + HO2 = C8H17O-5-2 + OH 7.00E+12 0 -1000 C8H17-2F + HO2 = C8H17O-6-2 + OH 7.00E+12 0 -1000 C8H17-2G + HO2 = C8H17O-7-2 + OH 7.00E+12 0 -1000 ! ! ! ! CLASS 14 ! ! ! ! ! C7H15-2A + CH3O2 = C7H15O-1-2 + CH3O 7.00E+12 0 -1000 C7H15-2B + CH3O2 = C7H15O-2-2 + CH3O 7.00E+12 0 -1000 C7H15-2C + CH3O2 = C7H15O-3-2 + CH3O 7.00E+12 0 -1000 C7H15-2D + CH3O2 = C7H15O-4-2 + CH3O 7.00E+12 0 -1000 C7H15-2E + CH3O2 = C7H15O-5-2 + CH3O 7.00E+12 0 -1000 C7H15-2F + CH3O2 = C7H15O-6-2 + CH3O 7.00E+12 0 -1000 ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! ! C8H17-2A + CH3O2 = C8H17O-1-2 + CH3O 7.00E+12 0 -1000 C8H17-2B + CH3O2 = C8H17O-2-2 + CH3O 7.00E+12 0 -1000 C8H17-2C + CH3O2 = C8H17O-3-2 + CH3O 7.00E+12 0 -1000 C8H17-2D + CH3O2 = C8H17O-4-2 + CH3O 7.00E+12 0 -1000 C8H17-2E + CH3O2 = C8H17O-5-2 + CH3O 7.00E+12 0 -1000 C8H17-2F + CH3O2 = C8H17O-6-2 + CH3O 7.00E+12 0 -1000 C8H17-2G + CH3O2 = C8H17O-7-2 + CH3O 7.00E+12 0 -1000 ! ! ! ! ! ! ! ! CLASS 15 RO2 ISOMERIZATION ! ROO. = .QOOH ! H ATOM TRANSFERS FROM A CARBON TO THE O RADICAL SITE ! INCLUDES TRANSITION STATE RINGS OF 5, 6, 7, 8 ATOMS ! A HYPHEN IS NOT USED TO INDICATE OOH POSITION ! RADICAL SITE DENOTED BY LETTER ! ! ! ! ! 2-METHYLHEXANE ! ! ! C7H15OO-1-2 = C7OOH1-2A 4.86E+07 1.23 2.150E+04 C7H15OO-1-2 = C7OOH1-2B 2.52E+07 1.39 2.530E+04 C7H15OO-1-2 = C7OOH1-2C 9.30E+07 1.11 1.820E+04 C7H15OO-1-2 = C7OOH1-2D 1.032E+06 1.41 1.640E+04 C7H15OO-1-2 = C7OOH1-2E 1.032E+05 1.41 1.620E+04 ! ! C7H15OO-2-2 = C7OOH2-2A 1.302E+07 1.73 3.200E+04 C7H15OO-2-2 = C7OOH2-2C 9.56E+07 1.36 2.860E+04 C7H15OO-2-2 = C7OOH2-2D 9.30E+07 1.11 1.820E+04 C7H15OO-2-2 = C7OOH2-2E 1.032E+06 1.41 1.640E+04 C7H15OO-2-2 = C7OOH2-2F 1.026E+05 1.48 1.970E+04 ! ! C7H15OO-3-2 = C7OOH3-2A 9.72E+07 1.23 2.150E+04 C7H15OO-3-2 = C7OOH3-2B 2.52E+07 1.39 2.530E+04 C7H15OO-3-2 = C7OOH3-2D 9.56E+07 1.36 2.860E+04 C7H15OO-3-2 = C7OOH3-2E 9.30E+07 1.11 1.820E+04 C7H15OO-3-2 = C7OOH3-2F 1.026E+07 1.48 2.020E+04 ! ! C7H15OO-4-2 = C7OOH4-2A 2.052E+06 1.48 2.020E+04 C7H15OO-4-2 = C7OOH4-2B 1.45E+08 0.94 1.580E+04 C7H15OO-4-2 = C7OOH4-2C 9.56E+07 1.36 2.860E+04 C7H15OO-4-2 = C7OOH4-2E 9.56E+07 1.36 2.860E+04 C7H15OO-4-2 = C7OOH4-2F 4.86E+07 1.23 2.150E+04 ! ! C7H15OO-5-2 = C7OOH5-2A 2.052E+05 1.48 1.970E+04 C7H15OO-5-2 = C7OOH5-2B 2.02E+07 0.90 1.460E+04 C7H15OO-5-2 = C7OOH5-2C 9.30E+07 1.11 1.820E+04 C7H15OO-5-2 = C7OOH5-2D 9.56E+07 1.36 2.860E+04 C7H15OO-5-2 = C7OOH5-2F 6.51E+07 1.73 3.200E+04 ! ! C7H15OO-6-2 = C7OOH6-2B 2.02E+06 0.90 1.480E+04 C7H15OO-6-2 = C7OOH6-2C 1.032E+06 1.41 1.640E+04 C7H15OO-6-2 = C7OOH6-2D 9.30E+07 1.11 1.820E+04 C7H15OO-6-2 = C7OOH6-2E 9.56E+07 1.36 2.860E+04 ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! ! ! ! ! CLASS 15 RO2 ISOMERIZATION ! ROO. = .QOOH ! H ATOM TRANSFERS FROM A CARBON TO THE O RADICAL SITE ! INCLUDES TRANSITION STATE RINGS OF 5, 6, 7, 8 ATOMS ! A HYPHEN IS NOT USED TO INDICATE OOH POSITION ! RADICAL SITE DENOTED BY LETTER ! ! C8H17OO-1-2 = C8OOH1-2A 3.75E+10 0.00 2.400E+04 !6P C8H17OO-1-2 = C8OOH1-2B 1.00E+11 0.00 2.370E+04 !5T C8H17OO-1-2 = C8OOH1-2C 2.50E+10 0.00 2.045E+04 !6S C8H17OO-1-2 = C8OOH1-2D 3.125E+09 0.00 1.865E+04 !7S C8H17OO-1-2 = C8OOH1-2E 3.906E+08 0.00 2.165E+04 !8S ! ! C8H17OO-2-2 = C8OOH2-2A 6.00E+11 0.00 2.900E+04 !5P C8H17OO-2-2 = C8OOH2-2C 2.00E+11 0.00 2.645E+04 !5S C8H17OO-2-2 = C8OOH2-2D 2.50E+10 0.00 2.045E+04 !6S C8H17OO-2-2 = C8OOH2-2E 3.125E+09 0.00 1.865E+04 !7S C8H17OO-2-2 = C8OOH2-2F 3.906E+08 0.00 2.165E+04 !8S ! ! C8H17OO-3-2 = C8OOH3-2A 7.50E+10 0.00 2.400E+04 !6P C8H17OO-3-2 = C8OOH3-2B 1.00E+11 0.00 2.370E+04 !5T C8H17OO-3-2 = C8OOH3-2D 2.00E+11 0.00 2.645E+04 !5S C8H17OO-3-2 = C8OOH3-2E 2.50E+10 0.00 2.045E+04 !6S C8H17OO-3-2 = C8OOH3-2F 3.125E+09 0.00 1.865E+04 !7S C8H17OO-3-2 = C8OOH3-2G 5.86E+08 0.00 2.515E+04 !8P ! ! C8H17OO-4-2 = C8OOH4-2A 9.38E+09 0.00 2.195E+04 !7P C8H17OO-4-2 = C8OOH4-2B 1.25E+10 0.00 1.870E+04 !6T C8H17OO-4-2 = C8OOH4-2C 2.00E+11 0.00 2.645E+04 !5S C8H17OO-4-2 = C8OOH4-2E 2.00E+11 0.00 2.645E+04 !5S C8H17OO-4-2 = C8OOH4-2F 2.50E+10 0.00 2.045E+04 !6S C8H17OO-4-2 = C8OOH4-2G 4.69E+09 0.00 2.195E+04 !7P ! ! C8H17OO-5-2 = C8OOH5-2A 1.17E+09 0.00 2.515E+04 !8P C8H17OO-5-2 = C8OOH5-2B 1.56E+09 0.00 1.665E+04 !7T C8H17OO-5-2 = C8OOH5-2C 2.50E+10 0.00 2.045E+04 !6S C8H17OO-5-2 = C8OOH5-2D 2.00E+11 0.00 2.645E+04 !5S C8H17OO-5-2 = C8OOH5-2F 2.00E+11 0.00 2.645E+04 !5S C8H17OO-5-2 = C8OOH5-2G 3.75E+10 0.00 2.400E+04 !6P ! ! C8H17OO-6-2 = C8OOH6-2B 1.95E+08 0.00 1.965E+04 !8T C8H17OO-6-2 = C8OOH6-2C 3.125E+09 0.00 1.865E+04 !7S C8H17OO-6-2 = C8OOH6-2D 2.50E+10 0.00 2.045E+04 !6S C8H17OO-6-2 = C8OOH6-2E 2.00E+11 0.00 2.645E+04 !5S C8H17OO-6-2 = C8OOH6-2G 3.00E+11 0.00 2.900E+04 !5P ! ! C8H17OO-7-2 = C8OOH7-2C 3.906E+08 0.00 2.165E+04 !8S C8H17OO-7-2 = C8OOH7-2D 3.125E+09 0.00 1.865E+04 !7S C8H17OO-7-2 = C8OOH7-2E 2.50E+10 0.00 2.045E+04 !6S C8H17OO-7-2 = C8OOH7-2F 2.00E+11 0.00 2.645E+04 !5S ! ! ! ! ! CLASS 16 RO2=HO2+ALKENE DIRECT ELIMINATION OF HO2 AND ALKENE FROM RO2 ! C7H15OO-1-2<=>C7H14-1-2+HO2 3.16E+08 1.2 2.94E+04 C7H15OO-2-2<=>C7H14-1-2+HO2 1.90E+09 1.2 2.94E+04 C7H15OO-2-2<=>C7H14-2-2+HO2 6.32E+08 1.2 2.94E+04 C7H15OO-3-2<=>C7H14-2-2+HO2 3.16E+08 1.2 2.94E+04 C7H15OO-3-2<=>C7H14-3-2+HO2 6.32E+08 1.2 2.94E+04 C7H15OO-4-2<=>C7H14-3-2+HO2 6.32E+08 1.2 2.94E+04 C7H15OO-4-2<=>C7H14-4-2+HO2 6.32E+08 1.2 2.94E+04 C7H15OO-5-2<=>C7H14-4-2+HO2 6.32E+08 1.2 2.94E+04 C7H15OO-5-2<=>C7H14-5-2+HO2 9.48E+08 1.2 2.94E+04 C7H15OO-6-2<=>C7H14-5-2+HO2 6.32E+08 1.2 2.94E+04 ! ! ! ! CLASS 16 RO2=HO2+ALKENE DIRECT ELIMINATION OF HO2 AND ALKENE FROM RO2 ! C8H17OO-1-2<=>C8H16-1-2+HO2 2.2650E+35 -7.220 3.944E+04 C8H17OO-2-2<=>C8H16-1-2+HO2 5.920E+42 -9.43 4.153E+04 C8H17OO-2-2<=>C8H16-2-2+HO2 4.308E+36 -7.50 3.951E+04 C8H17OO-3-2<=>C8H16-2-2+HO2 2.2650E+35 -7.220 3.944E+04 C8H17OO-3-2<=>C8H16-3-2+HO2 4.308E+36 -7.50 3.951E+04 C8H17OO-4-2<=>C8H16-3-2+HO2 4.308E+36 -7.50 3.951E+04 C8H17OO-4-2<=>C8H16-4-2+HO2 4.308E+36 -7.50 3.951E+04 C8H17OO-5-2<=>C8H16-4-2+HO2 4.308E+36 -7.50 3.951E+04 C8H17OO-5-2<=>C8H16-5-2+HO2 4.308E+36 -7.50 3.951E+04 C8H17OO-6-2<=>C8H16-5-2+HO2 4.308E+36 -7.50 3.951E+04 C8H17OO-6-2<=>C8H16-6-2+HO2 5.920E+42 -9.43 4.153E+04 C8H17OO-7-2<=>C8H16-6-2+HO2 4.308E+36 -7.50 3.951E+04 ! ! ! ! ! ! ! ! ! ! ! CLASS 17 BIMOLECULAR REACTION BETWEEN ALKYLPEROXY AND HYDROPEROXY RADICALS ! ROO. + HOO. = ROOH + O2 ! C7H15OO-1-2 + HO2 = C7H15OOH-1-2 + O2 1.75E+10 0 -3275 C7H15OO-2-2 + HO2 = C7H15OOH-2-2 + O2 1.75E+10 0 -3275 C7H15OO-3-2 + HO2 = C7H15OOH-3-2 + O2 1.75E+10 0 -3275 C7H15OO-4-2 + HO2 = C7H15OOH-4-2 + O2 1.75E+10 0 -3275 C7H15OO-5-2 + HO2 = C7H15OOH-5-2 + O2 1.75E+10 0 -3275 C7H15OO-6-2 + HO2 = C7H15OOH-6-2 + O2 1.75E+10 0 -3275 ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! CLASS 17 BIMOLECULAR REACTION BETWEEN ALKYLPEROXY AND HYDROPEROXY RADICALS ! ROO. + HOO. = ROOH + O2 ! C8H17OO-1-2 + HO2 = C8H17OOH-1-2 + O2 1.75E+10 0 -3275 C8H17OO-2-2 + HO2 = C8H17OOH-2-2 + O2 1.75E+10 0 -3275 C8H17OO-3-2 + HO2 = C8H17OOH-3-2 + O2 1.75E+10 0 -3275 C8H17OO-4-2 + HO2 = C8H17OOH-4-2 + O2 1.75E+10 0 -3275 C8H17OO-5-2 + HO2 = C8H17OOH-5-2 + O2 1.75E+10 0 -3275 C8H17OO-6-2 + HO2 = C8H17OOH-6-2 + O2 1.75E+10 0 -3275 C8H17OO-7-2 + HO2 = C8H17OOH-7-2 + O2 1.75E+10 0 -3275 ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! CLASS 18 BIMOLECULAR REACTION BETWEEN ALKYLPEROXY AND HYDROPEROXY RADICALS ! ROO. + HOO. = ROOH + HO2 ! C7H15OO-1-2 + H2O2 = C7H15OOH-1-2 + HO2 2.40E+12 0 1.00E+04 C7H15OO-2-2 + H2O2 = C7H15OOH-2-2 + HO2 2.40E+12 0 1.00E+04 C7H15OO-3-2 + H2O2 = C7H15OOH-3-2 + HO2 2.40E+12 0 1.00E+04 C7H15OO-4-2 + H2O2 = C7H15OOH-4-2 + HO2 2.40E+12 0 1.00E+04 C7H15OO-5-2 + H2O2 = C7H15OOH-5-2 + HO2 2.40E+12 0 1.00E+04 C7H15OO-6-2 + H2O2 = C7H15OOH-6-2 + HO2 2.40E+12 0 1.00E+04 ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! CLASS 18 BIMOLECULAR REACTION BETWEEN ALKYLPEROXY AND HYDROPEROXY RADICALS ! ROO. + HOO. = ROOH + HO2 ! C8H17OO-1-2 + H2O2 = C8H17OOH-1-2 + HO2 2.40E+12 0 1.00E+04 C8H17OO-2-2 + H2O2 = C8H17OOH-2-2 + HO2 2.40E+12 0 1.00E+04 C8H17OO-3-2 + H2O2 = C8H17OOH-3-2 + HO2 2.40E+12 0 1.00E+04 C8H17OO-4-2 + H2O2 = C8H17OOH-4-2 + HO2 2.40E+12 0 1.00E+04 C8H17OO-5-2 + H2O2 = C8H17OOH-5-2 + HO2 2.40E+12 0 1.00E+04 C8H17OO-6-2 + H2O2 = C8H17OOH-6-2 + HO2 2.40E+12 0 1.00E+04 C8H17OO-7-2 + H2O2 = C8H17OOH-7-2 + HO2 2.40E+12 0 1.00E+04 ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! CLASS 19 BIMOLECULAR REACTION BETWEEN ALKYLPEROXY AND HYDROPEROXY RADICALS ! ROO. + HOO. = ROOH + CH3O + O2 ! C7H15OO-1-2 + CH3O2 = C7H15O-1-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / C7H15OO-2-2 + CH3O2 = C7H15O-2-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / C7H15OO-3-2 + CH3O2 = C7H15O-3-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / C7H15OO-4-2 + CH3O2 = C7H15O-4-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / C7H15OO-5-2 + CH3O2 = C7H15O-5-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / C7H15OO-6-2 + CH3O2 = C7H15O-6-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! CLASS 19 BIMOLECULAR REACTION BETWEEN ALKYLPEROXY AND HYDROPEROXY RADICALS ! ROO. + HOO. = ROOH + CH3O + O2 ! C8H17OO-1-2 + CH3O2 = C8H17O-1-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / C8H17OO-2-2 + CH3O2 = C8H17O-2-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / C8H17OO-3-2 + CH3O2 = C8H17O-3-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / C8H17OO-4-2 + CH3O2 = C8H17O-4-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / C8H17OO-5-2 + CH3O2 = C8H17O-5-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / C8H17OO-6-2 + CH3O2 = C8H17O-6-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / C8H17OO-7-2 + CH3O2 = C8H17O-7-2 + CH3O + O2 1.400E+16 -1.61 1.860E+03 REV / 0.00 0.00 0.00 / ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! CLASS 20 BIMOLECULAR REACTION BETWEEN ALKYLPEROXY AND HYDROPEROXY RADICALS ! ROO. + HOO. = ROOH + O2 ! ! ! C7H15OO-1-2 + C7H15OO-1-2 = C7H15O-1-2 + C7H15O-1-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-1-2 + C7H15OO-2-2 = C7H15O-1-2 + C7H15O-2-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-1-2 + C7H15OO-3-2 = C7H15O-1-2 + C7H15O-3-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-1-2 + C7H15OO-4-2 = C7H15O-1-2 + C7H15O-4-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-1-2 + C7H15OO-5-2 = C7H15O-1-2 + C7H15O-5-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-1-2 + C7H15OO-6-2 = C7H15O-1-2 + C7H15O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! C7H15OO-2-2 + C7H15OO-2-2 = C7H15O-2-2 + C7H15O-2-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-2-2 + C7H15OO-3-2 = C7H15O-2-2 + C7H15O-3-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-2-2 + C7H15OO-4-2 = C7H15O-2-2 + C7H15O-4-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-2-2 + C7H15OO-5-2 = C7H15O-2-2 + C7H15O-5-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-2-2 + C7H15OO-6-2 = C7H15O-2-2 + C7H15O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! C7H15OO-3-2 + C7H15OO-3-2 = C7H15O-3-2 + C7H15O-3-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-3-2 + C7H15OO-4-2 = C7H15O-3-2 + C7H15O-4-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-3-2 + C7H15OO-5-2 = C7H15O-3-2 + C7H15O-5-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-3-2 + C7H15OO-6-2 = C7H15O-3-2 + C7H15O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! ! C7H15OO-4-2 + C7H15OO-4-2 = C7H15O-4-2 + C7H15O-4-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-4-2 + C7H15OO-5-2 = C7H15O-4-2 + C7H15O-5-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-4-2 + C7H15OO-6-2 = C7H15O-4-2 + C7H15O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! C7H15OO-5-2 + C7H15OO-5-2 = C7H15O-5-2 + C7H15O-5-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C7H15OO-5-2 + C7H15OO-6-2 = C7H15O-5-2 + C7H15O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! ! C7H15OO-6-2 + C7H15OO-6-2 = C7H15O-6-2 + C7H15O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! 2-METHYLHEPTANE ! ! ! ! ! ! CLASS 20 BIMOLECULAR REACTION BETWEEN ALKYLPEROXY AND HYDROPEROXY RADICALS ! ROO. + HOO. = ROOH + O2 ! ! ! C8H17OO-1-2 + C8H17OO-1-2 = C8H17O-1-2 + C8H17O-1-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-1-2 + C8H17OO-2-2 = C8H17O-1-2 + C8H17O-2-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-1-2 + C8H17OO-3-2 = C8H17O-1-2 + C8H17O-3-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-1-2 + C8H17OO-4-2 = C8H17O-1-2 + C8H17O-4-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-1-2 + C8H17OO-5-2 = C8H17O-1-2 + C8H17O-5-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-1-2 + C8H17OO-6-2 = C8H17O-1-2 + C8H17O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-1-2 + C8H17OO-7-2 = C8H17O-1-2 + C8H17O-7-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! ! ! ! ! ! C8H17OO-2-2 + C8H17OO-2-2 = C8H17O-2-2 + C8H17O-2-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-2-2 + C8H17OO-3-2 = C8H17O-2-2 + C8H17O-3-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-2-2 + C8H17OO-4-2 = C8H17O-2-2 + C8H17O-4-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-2-2 + C8H17OO-5-2 = C8H17O-2-2 + C8H17O-5-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-2-2 + C8H17OO-6-2 = C8H17O-2-2 + C8H17O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-2-2 + C8H17OO-7-2 = C8H17O-2-2 + C8H17O-7-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! ! ! ! ! ! C8H17OO-3-2 + C8H17OO-3-2 = C8H17O-3-2 + C8H17O-3-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-3-2 + C8H17OO-4-2 = C8H17O-3-2 + C8H17O-4-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-3-2 + C8H17OO-5-2 = C8H17O-3-2 + C8H17O-5-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-3-2 + C8H17OO-6-2 = C8H17O-3-2 + C8H17O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-3-2 + C8H17OO-7-2 = C8H17O-3-2 + C8H17O-7-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! C8H17OO-4-2 + C8H17OO-4-2 = C8H17O-4-2 + C8H17O-4-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-4-2 + C8H17OO-5-2 = C8H17O-4-2 + C8H17O-5-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-4-2 + C8H17OO-6-2 = C8H17O-4-2 + C8H17O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-4-2 + C8H17OO-7-2 = C8H17O-4-2 + C8H17O-7-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! ! ! ! ! ! C8H17OO-5-2 + C8H17OO-5-2 = C8H17O-5-2 + C8H17O-5-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-5-2 + C8H17OO-6-2 = C8H17O-5-2 + C8H17O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-5-2 + C8H17OO-7-2 = C8H17O-5-2 + C8H17O-7-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! ! ! ! ! ! C8H17OO-6-2 + C8H17OO-6-2 = C8H17O-6-2 + C8H17O-6-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / C8H17OO-6-2 + C8H17OO-7-2 = C8H17O-6-2 + C8H17O-7-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! ! ! ! ! ! C8H17OO-7-2 + C8H17OO-7-2 = C8H17O-7-2 + C8H17O-7-2 + O2 1.40E+16 -1.61 1.86E+03 REV / 0.00 0.00 0.00 / ! ! ! ! ! CLASS 21 ! ! ROOH = RO + OH !! C7H15OOH-1-2 = C7H15O-1-2 + OH 1.000E+16 0.00 3.900E+04 C7H15OOH-2-2 = C7H15O-2-2 + OH 1.000E+16 0.00 3.900E+04 C7H15OOH-3-2 = C7H15O-3-2 + OH 1.000E+16 0.00 3.900E+04 C7H15OOH-4-2 = C7H15O-4-2 + OH 1.000E+16 0.00 3.900E+04 C7H15OOH-5-2 = C7H15O-5-2 + OH 1.000E+16 0.00 3.900E+04 C7H15OOH-6-2 = C7H15O-6-2 + OH 1.000E+16 0.00 3.900E+04 ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! CLASS 21 ! ! ROOH = RO + OH ! ! C8H17OOH-1-2 = C8H17O-1-2 + OH 1.000E+16 0.00 3.900E+04 C8H17OOH-2-2 = C8H17O-2-2 + OH 1.000E+16 0.00 3.900E+04 C8H17OOH-3-2 = C8H17O-3-2 + OH 1.000E+16 0.00 3.900E+04 C8H17OOH-4-2 = C8H17O-4-2 + OH 1.000E+16 0.00 3.900E+04 C8H17OOH-5-2 = C8H17O-5-2 + OH 1.000E+16 0.00 3.900E+04 C8H17OOH-6-2 = C8H17O-6-2 + OH 1.000E+16 0.00 3.900E+04 C8H17OOH-7-2 = C8H17O-7-2 + OH 1.000E+16 0.00 3.900E+04 ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! CLASS 22 DECOMPOSITION OF AKYLPEROXY RADICAL (RO.) ! ! CH2O + C6H13-2 = C7H15O-1-2 1.00E+11 0 11900 CH3COCH3 + PC4H9 = C7H15O-2-2 1.00E+11 0 11900 IC3H7CHO + NC3H7 = C7H15O-3-2 1.00E+11 0 11900 C2H5CHO + IC4H9 = C7H15O-4-2 1.00E+11 0 11900 CH3CHO + DC5H11 = C7H15O-5-2 1.00E+11 0 11900 CH2O + EC6H13 = C7H15O-6-2 1.00E+11 0 11900 ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! ! CLASS 22 DECOMPOSITION OF AKYLPEROXY RADICAL (RO.) ! ! CH2O + C7H15-2 = C8H17O-1-2 1.00E+11 0.00 11900 CH3COCH3 + C5H11-1 = C8H17O-2-2 1.00E+11 0 11900 IC3H7CHO + PC4H9 = C8H17O-3-2 1.00E+11 0 11900 NC3H7CHO + IC4H9 = C8H17O-4-2 1.00E+11 0 11900 C2H5CHO + DC5H11 = C8H17O-5-2 1.00E+11 0 11900 CH3CHO + EC6H13 = C8H17O-6-2 1.00E+11 0 11900 CH2O + C7H15-2F = C8H17O-7-2 1.00E+11 0 11900 ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! ! CLASS 23 DECOMPOSITION OF .QOOH TO FORM CYCLIC ETHER (QO) AND OH ! .QOOH = QO + OH ! THE REACTIONS ARE ORDERED BY SIZE OF THE CYCLIC ETHER RING BECAUSE THE REACTION RATES ARE DETERMINED BASED ON THE RING SIZE ! ! 3 MEMBER RINGS C7OOH1-2B = C7H14O1-2-2 + OH 3.55E+12 0.00 1.157E+04 REV / 0.00 0.00 0.00 / C7OOH2-2A = C7H14O1-2-2 + OH 3.55E+12 0.00 1.487E+04 REV / 0.00 0.00 0.00 / C7OOH2-2C = C7H14O2-3-2 + OH 3.55E+12 0.00 1.318E+04 REV / 0.00 0.00 0.00 / C7OOH3-2B = C7H14O2-3-2 + OH 3.55E+12 0.00 1.112E+04 REV / 0.00 0.00 0.00 / C7OOH3-2D = C7H14O3-4-2 + OH 3.55E+12 0.00 1.405E+04 REV / 0.00 0.00 0.00 / C7OOH4-2C = C7H14O3-4-2 + OH 3.55E+12 0.00 1.468E+04 REV / 0.00 0.00 0.00 / C7OOH4-2E = C7H14O4-5-2 + OH 3.55E+12 0.00 1.405E+04 REV / 0.00 0.00 0.00 / C7OOH5-2D = C7H14O4-5-2 + OH 3.55E+12 0.00 1.405E+04 REV / 0.00 0.00 0.00 / C7OOH5-2F = C7H14O5-6-2 + OH 3.55E+12 0.00 1.574E+04 REV / 0.00 0.00 0.00 / C7OOH6-2E = C7H14O5-6-2 + OH 3.55E+12 0.00 1.450E+04 REV / 0.00 0.00 0.00 / ! ! 4 MEMBER RINGS C7OOH1-2A = C7H14O1-1-2 + OH 6.34E+11 0.00 1.971E+04 REV / 0.00 0.00 0.00 / C7OOH1-2C = C7H14O1-3-2 + OH 6.34E+11 0.00 1.910E+04 REV / 0.00 0.00 0.00 / C7OOH2-2D = C7H14O2-4-2 + OH 6.34E+11 0.00 1.827E+04 REV / 0.00 0.00 0.00 / C7OOH3-2A = C7H14O1-3-2 + OH 6.34E+11 0.00 1.943E+04 REV / 0.00 0.00 0.00 / C7OOH3-2E = C7H14O3-5-2 + OH 6.34E+11 0.00 1.882E+04 REV / 0.00 0.00 0.00 / C7OOH4-2B = C7H14O2-4-2 + OH 6.34E+11 0.00 1.826E+04 REV / 0.00 0.00 0.00 / C7OOH4-2F = C7H14O4-6-2 + OH 6.34E+11 0.00 1.943E+04 REV / 0.00 0.00 0.00 / C7OOH5-2C = C7H14O3-5-2 + OH 6.34E+11 0.00 1.882E+04 REV / 0.00 0.00 0.00 / C7OOH6-2D = C7H14O4-6-2 + OH 6.34E+11 0.00 1.910E+04 REV / 0.00 0.00 0.00 / ! ! 5 MEMBER RINGS TUN C7OOH1-2D = C7H14O1-4-2 + OH 1.11E+11 0 1.17E+04 REV / 0 0.00 0.00 / C7OOH2-2E = C7H14O2-5-2 + OH 1.11E+11 0 1.05E+04 REV / 0 0.00 0.00 / C7OOH3-2F = C7H14O3-6-2 + OH 1.11E+11 0 1.22E+04 REV / 0 0.00 0.00 / C7OOH4-2A = C7H14O1-4-2 + OH 1.11E+11 0 1.22E+04 REV / 0 0.00 0.00 / C7OOH5-2B = C7H14O2-5-2 + OH 1.11E+11 0 1.05E+04 REV / 0 0.00 0.00 / C7OOH6-2C = C7H14O3-6-2 + OH 1.11E+11 0 1.17E+04 REV / 0 0.00 0.00 / ! ! 6 MEMBER RINGS C7OOH1-2E = C7H14O1-5-2 + OH 1.04E+10 0.00 1.201E+04 REV / 0.00 0.00 0.00 / C7OOH2-2F = C7H14O2-6-2 + OH 1.04E+10 0.00 1.178E+04 REV / 0.00 0.00 0.00 / C7OOH5-2A = C7H14O1-5-2 + OH 1.04E+10 0.00 1.237E+04 REV / 0.00 0.00 0.00 / C7OOH6-2B = C7H14O2-6-2 + OH 1.04E+10 0.00 1.141E+04 REV / 0.00 0.00 0.00 / ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! CLASS 23 DECOMPOSITION OF .QOOH TO FORM CYCLIC ETHER (QO) AND OH ! .QOOH = QO + OH ! THE REACTIONS ARE ORDERED BY SIZE OF THE CYCLIC ETHER RING BECAUSE THE REACTION RATES ARE DETERMINED BASED ON THE RING SIZE ! ! 3 MEMBER RINGS C8OOH1-2B = C8H16O1-2-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / C8OOH2-2A = C8H16O1-2-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / C8OOH2-2C = C8H16O2-3-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / C8OOH3-2B = C8H16O2-3-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / C8OOH3-2D = C8H16O3-4-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / C8OOH4-2C = C8H16O3-4-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / C8OOH4-2E = C8H16O4-5-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / C8OOH5-2D = C8H16O4-5-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / C8OOH5-2F = C8H16O5-6-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / C8OOH6-2E = C8H16O5-6-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / C8OOH6-2G = C8H16O6-7-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / C8OOH7-2F = C8H16O6-7-2 + OH 6.00E+11 0.00 2.20E+04 REV / 0.00 0.00 0.00 / ! ! 4 MEMBER RINGS C8OOH1-2A = C8H16O1-1-2 + OH 7.50E+10 0.00 1.53E+04 REV / 0.00 0.00 0.00 / C8OOH1-2C = C8H16O1-3-2 + OH 7.50E+10 0.00 1.53E+04 REV / 0.00 0.00 0.00 / C8OOH2-2D = C8H16O2-4-2 + OH 7.50E+10 0.00 1.53E+04 REV / 0.00 0.00 0.00 / C8OOH3-2A = C8H16O1-3-2 + OH 7.50E+10 0.00 1.53E+04 REV / 0.00 0.00 0.00 / C8OOH3-2E = C8H16O3-5-2 + OH 7.50E+10 0.00 1.53E+04 REV / 0.00 0.00 0.00 / C8OOH4-2B = C8H16O2-4-2 + OH 7.50E+10 0.00 1.53E+04 REV / 0.00 0.00 0.00 / C8OOH4-2F = C8H16O4-6-2 + OH 7.50E+10 0.00 1.53E+04 REV / 0.00 0.00 0.00 / C8OOH5-2C = C8H16O3-5-2 + OH 7.50E+10 0.00 1.53E+04 REV / 0.00 0.00 0.00 / C8OOH5-2G = C8H16O5-7-2 + OH 7.50E+10 0.00 1.53E+04 REV / 0.00 0.00 0.00 / C8OOH6-2D = C8H16O4-6-2 + OH 7.50E+10 0.00 1.53E+04 REV / 0.00 0.00 0.00 / C8OOH7-2E = C8H16O5-7-2 + OH 7.50E+10 0.00 1.53E+04 REV / 0.00 0.00 0.00 / ! ! 5 MEMBER RINGS C8OOH1-2D = C8H16O1-4-2 + OH 9.38E+09 0.00 7.00E+03 REV / 0.00 0.00 0.00 / C8OOH2-2E = C8H16O2-5-2 + OH 9.38E+09 0.00 7.00E+03 REV / 0.00 0.00 0.00 / C8OOH3-2F = C8H16O3-6-2 + OH 9.38E+09 0.00 7.00E+03 REV / 0.00 0.00 0.00 / C8OOH4-2G = C8H16O4-7-2 + OH 9.38E+09 0.00 7.00E+03 REV / 0.00 0.00 0.00 / C8OOH4-2A = C8H16O1-4-2 + OH 9.38E+09 0.00 7.00E+03 REV / 0.00 0.00 0.00 / C8OOH5-2B = C8H16O2-5-2 + OH 9.38E+09 0.00 7.00E+03 REV / 0.00 0.00 0.00 / C8OOH6-2C = C8H16O3-6-2 + OH 9.38E+09 0.00 7.00E+03 REV / 0.00 0.00 0.00 / C8OOH7-2D = C8H16O4-7-2 + OH 9.38E+09 0.00 7.00E+03 REV / 0.00 0.00 0.00 / ! ! 6 MEMBER RINGS C8OOH1-2E = C8H16O1-5-2 + OH 1.17E+09 0.00 1.80E+03 REV / 0.00 0.00 0.00 / C8OOH2-2F = C8H16O2-6-2 + OH 1.17E+09 0.00 1.80E+03 REV / 0.00 0.00 0.00 / C8OOH3-2G = C8H16O3-7-2 + OH 1.17E+09 0.00 1.80E+03 REV / 0.00 0.00 0.00 / C8OOH5-2A = C8H16O1-5-2 + OH 1.17E+09 0.00 1.80E+03 REV / 0.00 0.00 0.00 / C8OOH6-2B = C8H16O2-6-2 + OH 1.17E+09 0.00 1.80E+03 REV / 0.00 0.00 0.00 / C8OOH7-2C = C8H16O3-7-2 + OH 1.17E+09 0.00 1.80E+03 REV / 0.00 0.00 0.00 / ! ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! CLASS 24 .QOOH SPECIES WITH A RADICAL SITE BETA TO THE HYDROPEROXY GROUP DECOMPOSE TO AN ALKENE AND HO2 ! .QOOH = ALKENE + HO2 ! ! ! ! C7H14-1-2 + HO2 = C7OOH1-2B 1.35E+03 2.67 0.79E+04 ! C7H14-1-2 + HO2 = C7OOH2-2A 3.37E-01 3.67 0.72E+04 ! C7H14-2-2 + HO2 = C7OOH2-2C 1.72E-01 3.70 0.47E+04 ! C7H14-2-2 + HO2 = C7OOH3-2B 1.86E+02 2.95 0.54E+04 ! C7H14-3-2 + HO2 = C7OOH3-2D 4.62E+01 3.09 0.72E+04 ! C7H14-3-2 + HO2 = C7OOH4-2C 4.62E+01 3.09 0.72E+04 ! C7H14-4-2 + HO2 = C7OOH4-2E 4.62E+01 3.09 0.72E+04 ! C7H14-4-2 + HO2 = C7OOH5-2D 4.62E+01 3.09 0.72E+04 ! C7H14-5-2 + HO2 = C7OOH5-2F 1.06E+01 3.29 0.91E+04 ! C7H14-5-2 + HO2 = C7OOH6-2E 7.91E+02 2.78 0.95E+04 ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! ! ! ! ! ! ! CLASS 24 .QOOH SPECIES WITH A RADICAL SITE BETA TO THE HYDROPEROXY GROUP DECOMPOSE TO AN ALKENE AND HO2 ! .QOOH = ALKENE + HO2 ! ! C8H16-1-2 + HO2 = C8OOH1-2B 1.00E+10 0 1.39E+04 ! C8H16-1-2 + HO2 = C8OOH2-2A 1.00E+10 0 1.39E+04 ! C8H16-2-2 + HO2 = C8OOH2-2C 1.00E+10 0 1.39E+04 ! C8H16-2-2 + HO2 = C8OOH3-2B 1.00E+10 0 1.39E+04 ! C8H16-3-2 + HO2 = C8OOH3-2D 1.00E+10 0 1.39E+04 ! C8H16-3-2 + HO2 = C8OOH4-2C 1.00E+10 0 1.39E+04 ! C8H16-4-2 + HO2 = C8OOH4-2E 1.00E+10 0 1.39E+04 ! C8H16-4-2 + HO2 = C8OOH5-2D 1.00E+10 0 1.39E+04 ! C8H16-5-2 + HO2 = C8OOH5-2F 1.00E+10 0 1.39E+04 ! C8H16-5-2 + HO2 = C8OOH6-2E 1.00E+10 0 1.39E+04 ! C8H16-6-2 + HO2 = C8OOH6-2G 1.00E+10 0 1.39E+04 ! C8H16-6-2 + HO2 = C8OOH7-2F 1.00E+10 0 1.39E+04 ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! CLASS 25 .QOOH SPECIES PRODUCED BY AN RO2 ISOMERIZATION WITH AN INTERMEDIATE RING OF SIX ATOMS DECOMPOSE VIA BETA SCISSION ! .QOOH = ALKENE + CARBONYL + OH ! ! C7OOH1-2A = C6H12-1 + CH2O + OH 5.819E+05 2.4 26683.95 REV / 0.00 0.00 0.00 / C7OOH1-2C = C6H12-2 + CH2O + OH 5.819E+05 2.4 26849.84 REV / 0.00 0.00 0.00 / C7OOH2-2D = C4H8-1 + CH3COCH3 + OH 5.819E+05 2.4 24814.9156 REV / 0.00 0.00 0.00 / C7OOH3-2E = C3H6 + IC3H7CHO + OH 5.819E+05 2.4 24861.81 REV / 0.00 0.00 0.00 / C7OOH3-2A = C3H6 + NC3H7CHO + OH 5.819E+05 2.4 24156.91 REV / 0.00 0.00 0.00 / C7OOH4-2B = IC4H8 + C2H5CHO + OH 5.819E+05 2.4 24675.78 REV / 0.00 0.00 0.00 / C7OOH4-2F = C2H4 + IC4H9CHO + OH 5.819E+05 2.4 24390.64 REV / 0.00 0.00 0.00 / C7OOH5-2C = CC5H10 + CH3CHO + OH 5.819E+05 2.4 24685.85 REV / 0.00 0.00 0.00 / C7OOH6-2D = DC6H12 + CH2O + OH 5.819E+05 2.4 27220.84 REV / 0.00 0.00 0.00 / ! ! ! 2-METHYLHEPTANE ! ! CLASS 25 .QOOH SPECIES PRODUCED BY AN RO2 ISOMERIZATION WITH AN INTERMEDIATE RING OF SIX ATOMS DECOMPOSE VIA BETA SCISSION ! .QOOH = ALKENE + CARBONYL + OH ! ! C8OOH1-2A = C7H14-1 + CH2O + OH 1.00E+13 0.00 3.0E+04 REV / 0.00 0.00 0.00 / C8OOH1-2C = C7H14-2 + CH2O + OH 1.00E+13 0.00 3.0E+04 REV / 0.00 0.00 0.00 / C8OOH2-2D = C5H10-1 + CH3COCH3 + OH 1.00E+13 0.00 3.0E+04 REV / 0.00 0.00 0.00 / C8OOH3-2E = C4H8-1 + IC3H7CHO + OH 1.00E+13 0.00 3.0E+04 REV / 0.00 0.00 0.00 / C8OOH3-2A = C3H6 + NC4H9CHO + OH 1.00E+13 0.00 3.0E+04 REV / 0.00 0.00 0.00 / C8OOH4-2B = IC4H8 + NC3H7CHO + OH 1.00E+13 0.00 3.0E+04 REV / 0.00 0.00 0.00 / C8OOH4-2F = C3H6 + IC4H9CHO + OH 1.00E+13 0.00 3.0E+04 REV / 0.00 0.00 0.00 / C8OOH5-2C = CC5H10 + C2H5CHO + OH 1.00E+13 0.00 3.0E+04 REV / 0.00 0.00 0.00 / C8OOH5-2G = C2H4 + IC5H11CHO + OH 1.00E+13 0.00 3.0E+04 REV / 0.00 0.00 0.00 / C8OOH6-2D = DC6H12 + CH3CHO + OH 1.00E+13 0.00 3.0E+04 REV / 0.00 0.00 0.00 / C8OOH7-2E = C7H14-5-2 + CH2O + OH 1.00E+13 0.00 3.0E+04 REV / 0.00 0.00 0.00 / ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! ! CLASS 26 ADDITION OF CLASS O2 AND .QOOH TO FORM PEROXYALKYLHYDROPEROXIDE SPECIES ! C7OOH1-2A + O2 = C7OOH1-OO1-2 1.72E+16 -1.627 1.99E+02 C7OOH1-2B + O2 = C7OOH1-OO2-2 2.44E+11 0.325 -4.17E+02 C7OOH1-2C + O2 = C7OOH1-OO3-2 8.75E+13 -0.816 -5.37E+02 C7OOH1-2D + O2 = C7OOH1-OO4-2 8.75E+13 -0.816 -5.37E+02 C7OOH1-2E + O2 = C7OOH1-OO5-2 8.75E+13 -0.816 -5.37E+02 C7OOH2-2A + O2 = C7OOH2-OO1-2 1.72E+16 -1.627 1.99E+02 C7OOH2-2C + O2 = C7OOH2-OO3-2 8.75E+13 -0.816 -5.37E+02 C7OOH2-2D + O2 = C7OOH2-OO4-2 8.75E+13 -0.816 -5.37E+02 C7OOH2-2E + O2 = C7OOH2-OO5-2 8.75E+13 -0.816 -5.37E+02 C7OOH2-2F + O2 = C7OOH2-OO6-2 1.72E+16 -1.627 1.99E+02 C7OOH3-2A + O2 = C7OOH3-OO1-2 1.72E+16 -1.627 1.99E+02 C7OOH3-2B + O2 = C7OOH3-OO2-2 2.44E+11 0.325 -4.17E+02 C7OOH3-2D + O2 = C7OOH3-OO4-2 8.75E+13 -0.816 -5.37E+02 C7OOH3-2E + O2 = C7OOH3-OO5-2 8.75E+13 -0.816 -5.37E+02 C7OOH3-2F + O2 = C7OOH3-OO6-2 1.72E+16 -1.627 1.99E+02 C7OOH4-2A + O2 = C7OOH4-OO1-2 1.72E+16 -1.627 1.99E+02 C7OOH4-2B + O2 = C7OOH4-OO2-2 2.44E+11 0.325 -4.17E+02 C7OOH4-2C + O2 = C7OOH4-OO3-2 8.75E+13 -0.816 -5.37E+02 C7OOH4-2E + O2 = C7OOH4-OO5-2 8.75E+13 -0.816 -5.37E+02 C7OOH4-2F + O2 = C7OOH4-OO6-2 1.72E+16 -1.627 1.99E+02 C7OOH5-2A + O2 = C7OOH5-OO1-2 1.72E+16 -1.627 1.99E+02 C7OOH5-2B + O2 = C7OOH5-OO2-2 2.44E+11 0.325 -4.17E+02 C7OOH5-2C + O2 = C7OOH5-OO3-2 8.75E+13 -0.816 -5.37E+02 C7OOH5-2D + O2 = C7OOH5-OO4-2 8.75E+13 -0.816 -5.37E+02 C7OOH5-2F + O2 = C7OOH5-OO6-2 1.72E+16 -1.627 1.99E+02 C7OOH6-2B + O2 = C7OOH6-OO2-2 2.44E+11 0.325 -4.17E+02 C7OOH6-2C + O2 = C7OOH6-OO3-2 8.75E+13 -0.816 -5.37E+02 C7OOH6-2D + O2 = C7OOH6-OO4-2 8.75E+13 -0.816 -5.37E+02 C7OOH6-2E + O2 = C7OOH6-OO5-2 8.75E+13 -0.816 -5.37E+02 ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! C8OOH1-2A + O2 = C8OOH1-OO1-2 4.52E+12 0 0 C8OOH1-2B + O2 = C8OOH1-OO2-2 1.41E+13 0 0 C8OOH1-2C + O2 = C8OOH1-OO3-2 7.54E+12 0 0 C8OOH1-2D + O2 = C8OOH1-OO4-2 7.54E+12 0 0 C8OOH1-2E + O2 = C8OOH1-OO5-2 7.54E+12 0 0 C8OOH2-2A + O2 = C8OOH2-OO1-2 4.52E+12 0 0 C8OOH2-2C + O2 = C8OOH2-OO3-2 7.54E+12 0 0 C8OOH2-2D + O2 = C8OOH2-OO4-2 7.54E+12 0 0 C8OOH2-2E + O2 = C8OOH2-OO5-2 7.54E+12 0 0 C8OOH2-2F + O2 = C8OOH2-OO6-2 7.54E+12 0 0 C8OOH3-2A + O2 = C8OOH3-OO1-2 4.52E+12 0 0 C8OOH3-2B + O2 = C8OOH3-OO2-2 1.41E+13 0 0 C8OOH3-2D + O2 = C8OOH3-OO4-2 7.54E+12 0 0 C8OOH3-2E + O2 = C8OOH3-OO5-2 7.54E+12 0 0 C8OOH3-2F + O2 = C8OOH3-OO6-2 7.54E+12 0 0 C8OOH3-2G + O2 = C8OOH3-OO7-2 4.52E+12 0 0 C8OOH4-2A + O2 = C8OOH4-OO1-2 4.52E+12 0 0 C8OOH4-2B + O2 = C8OOH4-OO2-2 1.41E+13 0 0 C8OOH4-2C + O2 = C8OOH4-OO3-2 7.54E+12 0 0 C8OOH4-2E + O2 = C8OOH4-OO5-2 7.54E+12 0 0 C8OOH4-2F + O2 = C8OOH4-OO6-2 7.54E+12 0 0 C8OOH4-2G + O2 = C8OOH4-OO7-2 4.52E+12 0 0 C8OOH5-2A + O2 = C8OOH5-OO1-2 4.52E+12 0 0 C8OOH5-2B + O2 = C8OOH5-OO2-2 1.41E+13 0 0 C8OOH5-2C + O2 = C8OOH5-OO3-2 7.54E+12 0 0 C8OOH5-2D + O2 = C8OOH5-OO4-2 7.54E+12 0 0 C8OOH5-2F + O2 = C8OOH5-OO6-2 7.54E+12 0 0 C8OOH5-2G + O2 = C8OOH5-OO7-2 4.52E+12 0 0 C8OOH6-2B + O2 = C8OOH6-OO2-2 1.41E+13 0 0 C8OOH6-2C + O2 = C8OOH6-OO3-2 7.54E+12 0 0 C8OOH6-2D + O2 = C8OOH6-OO4-2 7.54E+12 0 0 C8OOH6-2E + O2 = C8OOH6-OO5-2 7.54E+12 0 0 C8OOH6-2G + O2 = C8OOH6-OO7-2 4.52E+12 0 0 C8OOH7-2C + O2 = C8OOH7-OO3-2 7.54E+12 0 0 C8OOH7-2D + O2 = C8OOH7-OO4-2 7.54E+12 0 0 C8OOH7-2E + O2 = C8OOH7-OO5-2 7.54E+12 0 0 C8OOH7-2F + O2 = C8OOH7-OO6-2 7.54E+12 0 0 ! ! ! !! 2-METHYLHEXANE ! ! ! ! ! ! ! ! ! ! CLASS 27 DECOMPOSITION OF PEROXYALKYLHYDROPEROXIDE TO FORM KETOHYDROPEROXIDE S(KET) PLUS OH ! .OOQOOH = KETOHYDROPEROXIDE + OH ! (1ST NUMBER IS KETENE GROUP; 2ND NUMBER IS OOH GROUP) ! ! ! ! ! C7OOH1-OO1-2 = C7KET1-1-2 + OH 5.19E+04 1.9 1.88E+04 C7OOH1-OO2-2 = C7KET1-2-2 + OH 8.00E+13 0 3.43E+04 C7OOH1-OO3-2 = C7KET1-3-2 + OH 1.10E+04 2.4 1.99E+04 C7OOH1-OO4-2 = C7KET1-4-2 + OH 1.26E+03 2.2 1.74E+04 C7OOH1-OO5-2 = C7KET1-5-2 + OH 6.84E+04 1.48 1.67E+04 C7OOH3-OO1-2 = C7KET3-1-2 + OH 5.79E+01 2.9 1.70E+04 C7OOH3-OO2-2 = C7KET3-2-2 + OH 4.00E+15 0 3.05E+04 C7OOH3-OO4-2 = C7KET3-4-2 + OH 1.75E+08 1.7 2.60E+04 C7OOH3-OO5-2 = C7KET3-5-2 + OH 1.75E+02 3.1 1.75E+04 C7OOH3-OO6-2 = C7KET3-6-2 + OH 3.77E+02 2.2 1.53E+04 C7OOH4-OO1-2 = C7KET4-1-2 + OH 3.77E+02 2.2 1.53E+04 C7OOH4-OO2-2 = C7KET4-2-2 + OH 1.00E+14 0 2.43E+04 C7OOH4-OO3-2 = C7KET4-3-2 + OH 1.75E+08 1.7 2.60E+04 C7OOH4-OO5-2 = C7KET4-5-2 + OH 1.75E+08 1.7 2.60E+04 C7OOH4-OO6-2 = C7KET4-6-2 + OH 5.79E+01 2.9 1.70E+04 C7OOH5-OO1-2 = C7KET5-1-2 + OH 2.00E+03 1.9 1.49E+04 C7OOH5-OO2-2 = C7KET5-2-2 + OH 3.00E+12 0 2.28E+04 C7OOH5-OO3-2 = C7KET5-3-2 + OH 1.75E+02 3.1 1.75E+04 C7OOH5-OO4-2 = C7KET5-4-2 + OH 1.75E+08 1.7 2.60E+04 C7OOH5-OO6-2 = C7KET5-6-2 + OH 2.76E+08 1.2 2.57E+04 C7OOH6-OO2-2 = C7KET6-2-2 + OH 6.84E+04 1.48 1.67E+04 C7OOH6-OO3-2 = C7KET6-3-2 + OH 1.26E+03 2.2 1.74E+04 C7OOH6-OO4-2 = C7KET6-4-2 + OH 1.10E+04 2.4 1.99E+04 C7OOH6-OO5-2 = C7KET6-5-2 + OH 2.44E+07 1.6 2.79E+04 ! !! ! ! ! !! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 2-METHYLHEXANE ZHANDONG WANG ! NEW ADDED SPECIES BY WZD, 20151010 !.OOQOOH=C7OOH-ENE C7OOH1-OO1-2 = C7OOH1-ENE1 + HO2 3.16E+08 1.2 2.94E+04 C7OOH1-OO2-2 = C7OOH1-ENE1 + HO2 9.48E+08 1.2 2.94E+04 C7OOH1-OO2-2 = C7OOH1-ENE2 + HO2 6.32E+08 1.2 2.94E+04 C7OOH1-OO3-2 = C7OOH1-ENE2 + HO2 3.16E+08 1.2 2.94E+04 C7OOH1-OO3-2 = C7OOH1-ENE3 + HO2 6.32E+08 1.2 2.94E+04 C7OOH1-OO4-2 = C7OOH1-ENE4 + HO2 6.32E+08 1.2 2.94E+04 C7OOH1-OO4-2 = C7OOH1-ENE5 + HO2 6.32E+08 1.2 2.94E+04 C7OOH1-OO5-2 = C7OOH1-ENE4 + HO2 6.32E+08 1.2 2.94E+04 C7OOH1-OO5-2 = C7OOH1-ENE5 + HO2 9.48E+08 1.2 2.94E+04 C7OOH2-OO3-2 = C7OOH2-ENE3 + HO2 6.32E+08 1.2 2.94E+04 C7OOH2-OO4-2 = C7OOH2-ENE3 + HO2 6.32E+08 1.2 2.94E+04 C7OOH2-OO4-2 = C7OOH2-ENE4 + HO2 6.32E+08 1.2 2.94E+04 C7OOH2-OO5-2 = C7OOH2-ENE4 + HO2 6.32E+08 1.2 2.94E+04 C7OOH2-OO5-2 = C7OOH2-ENE5 + HO2 9.48E+08 1.2 2.94E+04 C7OOH2-OO6-2 = C7OOH2-ENE5 + HO2 6.32E+08 1.2 2.94E+04 C7OOH3-OO1-2 = C7OOH3-ENE1 + HO2 3.16E+08 1.2 2.94E+04 C7OOH3-OO2-2 = C7OOH3-ENE1 + HO2 1.90E+09 1.2 2.94E+04 C7OOH3-OO2-2 = C7OOH3-ENE2 + HO2 6.32E+08 1.2 2.94E+04 C7OOH3-OO4-2 = C7OOH3-ENE3 + HO2 6.32E+08 1.2 2.94E+04 C7OOH3-OO4-2 = C7OOH3-ENE4 + HO2 6.32E+08 1.2 2.94E+04 C7OOH3-OO5-2 = C7OOH3-ENE4 + HO2 6.32E+08 1.2 2.94E+04 C7OOH3-OO5-2 = C7OOH3-ENE5 + HO2 9.48E+08 1.2 2.94E+04 C7OOH3-OO6-2 = C7OOH3-ENE5 + HO2 6.32E+08 1.2 2.94E+04 C7OOH4-OO1-2 = C7OOH4-ENE1 + HO2 3.16E+08 1.2 2.94E+04 C7OOH4-OO2-2 = C7OOH4-ENE1 + HO2 1.90E+09 1.2 2.94E+04 C7OOH4-OO2-2 = C7OOH4-ENE2 + HO2 6.32E+08 1.2 2.94E+04 C7OOH4-OO3-2 = C7OOH4-ENE2 + HO2 3.16E+08 1.2 2.94E+04 C7OOH4-OO3-2 = C7OOH4-ENE3 + HO2 6.32E+08 1.2 2.94E+04 C7OOH4-OO5-2 = C7OOH4-ENE4 + HO2 6.32E+08 1.2 2.94E+04 C7OOH4-OO5-2 = C7OOH4-ENE5 + HO2 9.48E+08 1.2 2.94E+04 C7OOH4-OO6-2 = C7OOH4-ENE5 + HO2 6.32E+08 1.2 2.94E+04 C7OOH5-OO1-2 = C7OOH5-ENE1 + HO2 3.16E+08 1.2 2.94E+04 C7OOH5-OO2-2 = C7OOH5-ENE1 + HO2 1.90E+09 1.2 2.94E+04 C7OOH5-OO2-2 = C7OOH5-ENE2 + HO2 6.32E+08 1.2 2.94E+04 C7OOH5-OO3-2 = C7OOH5-ENE2 + HO2 6.32E+08 1.2 2.94E+04 C7OOH5-OO3-2 = C7OOH5-ENE3 + HO2 6.32E+08 1.2 2.94E+04 C7OOH5-OO4-2 = C7OOH5-ENE3 + HO2 6.32E+08 1.2 2.94E+04 C7OOH5-OO4-2 = C7OOH5-ENE4 + HO2 6.32E+08 1.2 2.94E+04 C7OOH5-OO6-2 = C7OOH5-ENE5 + HO2 3.16E+08 1.2 2.94E+04 C7OOH6-OO2-2 = C7OOH6-ENE1 + HO2 1.90E+09 1.2 2.94E+04 C7OOH6-OO2-2 = C7OOH6-ENE2 + HO2 6.32E+08 1.2 2.94E+04 C7OOH6-OO3-2 = C7OOH6-ENE2 + HO2 6.32E+08 1.2 2.94E+04 C7OOH6-OO3-2 = C7OOH6-ENE3 + HO2 6.32E+08 1.2 2.94E+04 C7OOH6-OO4-2 = C7OOH6-ENE3 + HO2 6.32E+08 1.2 2.94E+04 C7OOH6-OO4-2 = C7OOH6-ENE4 + HO2 6.32E+08 1.2 2.94E+04 C7OOH6-OO5-2 = C7OOH6-ENE4 + HO2 6.32E+08 1.2 2.94E+04 C7OOH6-OO5-2 = C7OOH6-ENE5 + HO2 6.32E+08 1.2 2.94E+04 ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! ! ! ! ! CLASS 27 DECOMPOSITION OF PEROXYALKYLHYDROPEROXIDE TO FORM KETOHYDROPEROXIDE S(KET) PLUS OH ! .OOQOOH = KETOHYDROPEROXIDE + OH ! (1ST NUMBER IS KETENE GROUP; 2ND NUMBER IS OOH GROUP) ! ! ! ! ! C8OOH1-OO1-2 = C8KET1-1-2 + OH 2.50E+10 0.00 2.100E+04 !6P C8OOH1-OO2-2 = C8KET1-2-2 + OH 2.00E+11 0.00 2.600E+04 !5P C8OOH1-OO3-2 = C8KET1-3-2 + OH 2.50E+10 0.00 2.100E+04 !6P C8OOH1-OO4-2 = C8KET1-4-2 + OH 3.125E+09 0.00 1.895E+04 !7P C8OOH1-OO5-2 = C8KET1-5-2 + OH 3.90E+08 0.00 2.215E+04 !8P C8OOH3-OO1-2 = C8KET3-1-2 + OH 1.250E+10 0.00 1.745E+04 !6S C8OOH3-OO2-2 = C8KET3-2-2 + OH 1.000E+11 0.00 2.345E+04 !5S C8OOH3-OO4-2 = C8KET3-4-2 + OH 1.000E+11 0.00 2.345E+04 !5S C8OOH3-OO5-2 = C8KET3-5-2 + OH 1.250E+10 0.00 1.745E+04 !6S C8OOH3-OO6-2 = C8KET3-6-2 + OH 1.56E+09 0.00 1.565E+04 !7S C8OOH3-OO7-2 = C8KET3-7-2 + OH 1.96E+08 0.00 1.865E+04 !8S C8OOH4-OO1-2 = C8KET4-1-2 + OH 1.56E+09 0.00 1.565E+04 !7S C8OOH4-OO2-2 = C8KET4-2-2 + OH 1.250E+10 0.00 1.745E+04 !6S C8OOH4-OO3-2 = C8KET4-3-2 + OH 1.000E+11 0.00 2.345E+04 !5S C8OOH4-OO5-2 = C8KET4-5-2 + OH 1.000E+11 0.00 2.345E+04 !5S C8OOH4-OO6-2 = C8KET4-6-2 + OH 1.250E+10 0.00 1.745E+04 !6S C8OOH4-OO7-2 = C8KET4-7-2 + OH 1.56E+09 0.00 1.565E+04 !7S C8OOH5-OO1-2 = C8KET5-1-2 + OH 1.96E+08 0.00 1.865E+04 !8S C8OOH5-OO2-2 = C8KET5-2-2 + OH 1.56E+09 0.00 1.565E+04 !7S C8OOH5-OO3-2 = C8KET5-3-2 + OH 1.250E+10 0.00 1.745E+04 !6S C8OOH5-OO4-2 = C8KET5-4-2 + OH 1.000E+11 0.00 2.345E+04 !5S C8OOH5-OO6-2 = C8KET5-6-2 + OH 1.000E+11 0.00 2.345E+04 !5S C8OOH5-OO7-2 = C8KET5-7-2 + OH 1.250E+10 0.00 1.745E+04 !6S C8OOH6-OO2-2 = C8KET6-2-2 + OH 1.96E+08 0.00 1.865E+04 !8S C8OOH6-OO3-2 = C8KET6-3-2 + OH 1.56E+09 0.00 1.565E+04 !7S C8OOH6-OO4-2 = C8KET6-4-2 + OH 1.250E+10 0.00 1.745E+04 !6S C8OOH6-OO5-2 = C8KET6-5-2 + OH 1.000E+11 0.00 2.345E+04 !5S C8OOH6-OO7-2 = C8KET6-7-2 + OH 1.000E+11 0.00 2.345E+04 !5S C8OOH7-OO3-2 = C8KET7-3-2 + OH 3.906E+08 0.00 2.215E+04 !8P C8OOH7-OO4-2 = C8KET7-4-2 + OH 3.125E+09 0.00 1.895E+04 !7P C8OOH7-OO5-2 = C8KET7-5-2 + OH 2.500E+10 0.00 2.100E+04 !6P C8OOH7-OO6-2 = C8KET7-6-2 + OH 2.00E+11 0.00 2.600E+04 !5P ! ! ! 2-METHYLHEXANE ! ! ! !! 2-METHYLHEXANE ! ! ALTERNATIVE ISOMERIZATION ! ! ALTERNATIVE ISOM .OOQOOH = P(OOH)2 ! C7OOH1-OO1-2 = C7OOH1OOH1-C 9.300E+07 1.11 1.820E+04 C7OOH1-OO2-2 = C7OOH1OOH2-D 9.300E+07 1.11 1.820E+04 C7OOH1-OO3-2 = C7OOH1OOH3-A 4.860E+07 1.23 2.150E+04 C7OOH1-OO3-2 = C7OOH1OOH3-E 9.300E+07 1.11 1.820E+04 C7OOH1-OO4-2 = C7OOH1OOH4-B 1.450E+08 0.94 1.580E+04 C7OOH1-OO4-2 = C7OOH1OOH4-F 4.860E+07 1.23 2.150E+04 C7OOH1-OO5-2 = C7OOH1OOH5-C 9.300E+07 1.11 1.820E+04 C7OOH3-OO1-2 = C7OOH3OOH1-A 4.860E+07 1.23 2.150E+04 C7OOH3-OO2-2 = C7OOH3OOH2-D 9.300E+07 1.11 1.820E+04 C7OOH3-OO4-2 = C7OOH3OOH4-B 1.450E+08 0.94 1.580E+04 C7OOH3-OO4-2 = C7OOH3OOH4-F 4.860E+07 1.23 2.150E+04 C7OOH3-OO6-2 = C7OOH3OOH6-D 9.300E+07 1.11 1.820E+04 C7OOH4-OO1-2 = C7OOH4OOH1-A 4.860E+07 1.23 2.150E+04 C7OOH4-OO1-2 = C7OOH4OOH1-C 9.300E+07 1.11 1.820E+04 C7OOH4-OO3-2 = C7OOH4OOH3-A 9.720E+07 1.23 2.150E+04 C7OOH4-OO3-2 = C7OOH4OOH3-E 9.300E+07 1.11 1.820E+04 ! WZD ADDED C7OOH4-OO5-2 = C7OOH4OOH5-C 9.300E+07 1.11 1.820E+04 C7OOH5-OO1-2 = C7OOH5OOH1-A 4.860E+07 1.23 2.150E+04 ! WZD ADDED IN 10/10/2015 C7OOH5-OO1-2 = C7OOH5OOH1-C 9.300E+07 1.11 1.820E+04 C7OOH5-OO2-2 = C7OOH5OOH2-D 9.300E+07 1.11 1.820E+04 C7OOH5-OO3-2 = C7OOH5OOH3-A 9.720E+07 1.23 2.150E+04 C7OOH5-OO4-2 = C7OOH5OOH4-B 1.450E+08 0.94 1.580E+04 C7OOH5-OO4-2 = C7OOH5OOH4-F 4.860E+07 1.23 2.150E+04 C7OOH5-OO6-2 = C7OOH5OOH6-D 9.300E+07 1.11 1.820E+04 C7OOH6-OO2-2 = C7OOH6OOH2-D 9.300E+07 1.11 1.820E+04 C7OOH6-OO3-2 = C7OOH6OOH3-A 9.720E+07 1.23 2.150E+04 C7OOH6-OO3-2 = C7OOH6OOH3-E 9.300E+07 1.11 1.820E+04 C7OOH6-OO4-2 = C7OOH6OOH4-B 1.450E+08 0.94 1.580E+04 C7OOH6-OO5-2 = C7OOH6OOH5-C 9.300E+07 1.11 1.820E+04 C7OOH2-OO1-2 = C7OOH1OOH2-C 9.300E+07 1.11 1.820E+04 ! WZD ADDED IN 10/10/2015 C7OOH2-OO1-2 = C7OOH1OOH2-A 9.300E+07 1.11 1.820E+04 ! WZD ADDED IN 10/10/2015 C7OOH2-OO3-2 = C7OOH2OOH3-A 9.720E+07 1.23 2.150E+04 ! *2 ! WZD ADDED IN 10/10/2015 C7OOH2-OO3-2 = C7OOH2OOH3-E 9.300E+07 1.11 1.820E+04 ! WZD ADDED IN 10/10/2015 C7OOH2-OO4-2 = C7OOH2OOH4-F 4.860E+07 1.23 2.150E+04 ! WZD ADDED IN 10/10/2015 C7OOH2-OO5-2 = C7OOH2OOH5-C 9.300E+07 1.11 1.820E+04 ! WZD ADDED IN 10/10/2015 C7OOH2-OO6-2 = C7OOH2OOH6-D 9.300E+07 1.11 1.820E+04 ! WZD ADDED IN 10/10/2015 ! P(OOH)2 = OLEFIN + HO2 C7OOH4-ENE1 + HO2 = C7OOH1OOH4-B 1.35E+03 2.67 7.90E+03 C7OOH2-ENE3 + HO2 = C7OOH3OOH2-D 4.62E+01 3.09 7.20E+03 C7OOH4-ENE2 + HO2 = C7OOH3OOH4-B 1.86E+02 2.95 5.40E+00 C7OOH6-ENE3 + HO2 = C7OOH3OOH6-D 4.62E+01 3.09 7.20E+03 C7OOH1-ENE3 + HO2 = C7OOH4OOH1-C 4.62E+01 3.09 7.20E+03 C7OOH5-ENE3 + HO2 = C7OOH4OOH5-C 4.62E+01 3.09 7.20E+03 C7OOH2-ENE4 + HO2 = C7OOH5OOH2-D 4.62E+01 3.09 7.20E+03 C7OOH4-ENE5 + HO2 = C7OOH5OOH4-F 1.06E+01 3.29 9.10E+03 C7OOH6-ENE4 + HO2 = C7OOH5OOH6-D 4.62E+01 3.09 7.20E+03 C7OOH3-ENE5 + HO2 = C7OOH6OOH3-E 7.91E+02 2.78 9.50E+03 C7OOH3-ENE4 + HO2 = C7OOH4OOH3-E 4.62E+01 3.09 7.200E+03 ! WZD ADDED IN 10/10/2015 ! WZD ADDED 20151010 C7OOH1-ENE2 + HO2 = C7OOH1OOH2-C 1.72E-01 3.7 4700 ! VILLANO, TS RATE RULE C7OOH1-ENE1 + HO2 = C7OOH1OOH2-A 3.37E-01 3.67 7200 ! VILLANO, TP RATE RULE C7OOH3-ENE1 + HO2 = C7OOH2OOH3-A 3.37E-01 3.67 7200 ! VILLANO, TP RATE RULE C7OOH5-ENE2 + HO2 = C7OOH2OOH5-C 1.72E-01 3.7 4700 ! VILLANO, TS RATE RULE ! ! P(OOH)2 = CYCLIC ETHER + OH !3M C7OOH1OOH4-B = C7O1-2OOH4 + OH 3.55E+12 0.00E+00 1.39E+04 C7OOH3OOH2-D = C7O3-4OOH2 + OH 3.55E+12 0.00E+00 1.47E+04 C7OOH3OOH4-B = C7O2-3OOH4 + OH 3.55E+12 0.00E+00 1.34E+04 C7OOH3OOH6-D = C7O3-4OOH6 + OH 3.55E+12 0.00E+00 1.48E+04 C7OOH4OOH1-C = C7O3-4OOH1 + OH 3.55E+12 0.00E+00 1.48E+04 C7OOH4OOH3-E = C7O4-5OOH3 + OH 3.55E+12 0.00E+00 1.39E+04 ! WZD ADDED 20151010 C7OOH4OOH5-C = C7O3-4OOH5 + OH 3.55E+12 0.00E+00 1.44E+04 C7OOH5OOH2-D = C7O4-5OOH2 + OH 3.55E+12 0.00E+00 1.47E+04 C7OOH5OOH4-F = C7O5-6OOH4 + OH 3.55E+12 0.00E+00 1.53E+04 C7OOH5OOH6-D = C7O4-5OOH6 + OH 3.55E+12 0.00E+00 1.48E+04 C7OOH6OOH3-E = C7O5-6OOH3 + OH 3.55E+12 0.00E+00 1.48E+04 C7OOH1OOH2-C = C7O2-3OOH1 + OH 3.55E+12 0.00E+00 1.26E+04 ! WZD ADDED 20151010 C7OOH1OOH2-A = C7O1-2OOH1 + OH 3.55E+12 0.00E+00 1.37E+04 ! WZD ADDED 20151010 C7OOH2OOH3-A = C7O1-2OOH3 + OH 3.55E+12 0.00E+00 1.38E+04 ! WZD ADDED 20151010 C7OOH2OOH5-C = C7O2-3OOH5 + OH 3.55E+12 0.00E+00 1.26E+04 ! WZD ADDED 20151010 !4M C7OOH1OOH1-C = C7O1-3OOH1 + OH 12.68E+11 0.00E+00 1.91E+04 ! *2 FOR DIVERGENCY WZD MODIFIED 20151010 C7OOH1OOH2-D = C7O2-4OOH1 + OH 6.34E+11 0.00E+00 1.83E+04 C7OOH1OOH3-A = C7O1-3OOH1 + OH 6.34E+11 0.00E+00 1.94E+04 C7OOH1OOH3-A = C7O1-1OOH3 + OH 6.34E+11 0.00E+00 1.95E+04 C7OOH1OOH3-E = C7O3-5OOH1 + OH 6.34E+11 0.00E+00 1.89E+04 C7OOH1OOH4-B = C7O2-4OOH1 + OH 6.34E+11 0.00E+00 1.83E+04 C7OOH1OOH4-F = C7O4-6OOH1 + OH 6.34E+11 0.00E+00 1.94E+04 C7OOH1OOH5-C = C7O1-3OOH5 + OH 6.34E+11 0.00E+00 1.90E+04 C7OOH1OOH5-C = C7O3-5OOH1 + OH 6.34E+11 0.00E+00 1.89E+04 C7OOH3OOH1-A = C7O1-1OOH3 + OH 6.34E+11 0.00E+00 1.95E+04 C7OOH3OOH1-A = C7O1-3OOH1 + OH 6.34E+11 0.00E+00 1.94E+04 C7OOH3OOH2-D = C7O2-4OOH3 + OH 6.34E+11 0.00E+00 1.81E+04 C7OOH3OOH4-B = C7O2-4OOH3 + OH 6.34E+11 0.00E+00 1.81E+04 C7OOH3OOH4-F = C7O4-6OOH3 + OH 6.34E+11 0.00E+00 1.92E+04 C7OOH3OOH6-D = C7O4-6OOH3 + OH 6.34E+11 0.00E+00 1.89E+04 C7OOH4OOH1-A = C7O1-1OOH4 + OH 6.34E+11 0.00E+00 1.95E+04 C7OOH4OOH1-C = C7O1-3OOH4 + OH 6.34E+11 0.00E+00 1.89E+04 C7OOH4OOH3-A = C7O1-3OOH4 + OH 6.34E+11 0.00E+00 1.92E+04 C7OOH4OOH3-E = C7O3-5OOH4 + OH 6.34E+11 0.00E+00 1.83E+04 ! WZD ADDED 20151010 C7OOH4OOH5-C = C7O3-5OOH4 + OH 6.34E+11 0.00E+00 1.86E+04 C7OOH5OOH1-A = C7O1-1OOH5 + OH 6.34E+11 0.00E+00 1.90E+04 ! WZD ADDED 20151010 C7OOH5OOH1-C = C7O1-3OOH5 + OH 6.34E+11 0.00E+00 1.90E+04 C7OOH5OOH1-C = C7O3-5OOH1 + OH 6.34E+11 0.00E+00 1.89E+04 C7OOH5OOH2-D = C7O2-4OOH5 + OH 6.34E+11 0.00E+00 1.81E+04 C7OOH5OOH3-A = C7O1-3OOH5 + OH 6.34E+11 0.00E+00 1.93E+04 C7OOH5OOH4-B = C7O2-4OOH5 + OH 6.34E+11 0.00E+00 1.81E+04 C7OOH5OOH4-F = C7O4-6OOH5 + OH 6.34E+11 0.00E+00 1.92E+04 C7OOH5OOH6-D = C7O4-6OOH5 + OH 6.34E+11 0.00E+00 1.89E+04 C7OOH6OOH2-D = C7O2-4OOH6 + OH 6.34E+11 0.00E+00 1.83E+04 C7OOH6OOH2-D = C7O4-6OOH2 + OH 6.34E+11 0.00E+00 1.91E+04 C7OOH6OOH3-A = C7O1-3OOH6 + OH 6.34E+11 0.00E+00 1.94E+04 C7OOH6OOH3-E = C7O3-5OOH6 + OH 6.34E+11 0.00E+00 1.89E+04 C7OOH6OOH4-B = C7O2-4OOH6 + OH 6.34E+11 0.00E+00 1.83E+04 C7OOH6OOH5-C = C7O3-5OOH6 + OH 6.34E+11 0.00E+00 1.89E+04 C7OOH1OOH2-C = C7O1-3OOH2 + OH 6.34E+11 0.00E+00 1.83E+04 ! WZD 20151010 ADDED C7OOH1OOH2-A = C7O1-1OOH2 + OH 6.34E+11 0.00E+00 1.90E+04 ! WZD 20151010 ADDED C7OOH2OOH3-A = C7O1-3OOH2 + OH 6.34E+11 0.00E+00 1.90E+04 ! WZD 20151010 ADDED C7OOH2OOH3-E = C7O3-5OOH2 + OH 6.34E+11 0.00E+00 1.83E+04 ! WZD 20151010 ADDED C7OOH2OOH4-F = C7O4-6OOH2 + OH 6.34E+11 0.00E+00 1.90E+04 ! WZD 20151010 ADDED C7OOH2OOH5-C = C7O3-5OOH2 + OH 6.34E+11 0.00E+00 1.83E+04 ! WZD 20151010 ADDED C7OOH2OOH6-D = C7O2-4OOH6 + OH 6.34E+11 0.00E+00 1.75E+04 ! WZD 20151010 ADDED C7OOH2OOH6-D = C7O4-6OOH2 + OH 6.34E+11 0.00E+00 1.83E+04 ! WZD 20151010 ADDED !5M TUN C7OOH1OOH2-D = C7O1-4OOH2 + OH 1.11E+11 0.00E+00 1.17E+04 C7OOH3OOH4-F = C7O3-6OOH4 + OH 1.11E+11 0.00E+00 1.19E+04 C7OOH4OOH1-A = C7O1-4OOH1 + OH 1.11E+11 0.00E+00 1.22E+04 C7OOH4OOH3-A = C7O1-4OOH3 + OH 1.11E+11 0.00E+00 1.19E+04 C7OOH5OOH4-B = C7O2-5OOH4 + OH 1.11E+11 0.00E+00 1.01E+04 C7OOH6OOH5-C = C7O3-6OOH5 + OH 1.11E+11 0.00E+00 1.14E+04 C7OOH2OOH3-E = C7O2-5OOH3 + OH 1.11E+11 0.00E+00 9.35E+03 ! WZD 20151010 ADDED !6M C7OOH1OOH3-E = C7O1-5OOH3 + OH 1.04E+10 0.00E+00 1.17E+04 C7OOH5OOH3-A = C7O1-5OOH3 + OH 1.04E+10 0.00E+00 1.21E+04 C7OOH6OOH4-B = C7O2-6OOH4 + OH 1.04E+10 0.00E+00 1.12E+04 C7OOH5OOH1-A = C7O1-5OOH1 + OH 1.04E+10 0.00E+00 1.19E+04 ! WZD 20151010 ADDED C7OOH2OOH4-F = C7O2-6OOH4 + OH 1.04E+10 0.00E+00 1.11E+04 ! WZD 20151010 ADDED ! ! ! ! TUN HYDROPEROXY CYCLIC ETHER = ALKOXY -CYCLIC ETHER- RADICAL + OH !3M C7O1-2OOH4 = CH2O + C2H5CHO + C3H5-T + OH 1.05E+16 0.00E+00 4.23E+04 C7O3-4OOH2 = CH3 + C2H3CHO + CH3COCH3 + OH 1.05E+16 0.00E+00 4.23E+04 C7O2-3OOH4 = C2H5CHO + IC3H5CHO + H + OH 1.05E+16 0.00E+00 4.23E+04 C7O3-4OOH6 = CH2O + C2H3CHO + IC3H7 + OH 1.05E+16 0.00E+00 4.23E+04 C7O3-4OOH1 = CH2O + C3H5-S + C2H5CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O3-4OOH5 = CH3CHO + SC3H5CHO + CH3 + OH 1.05E+16 0.00E+00 4.23E+04 C7O4-5OOH3 = IC3H7CHO + C2H3CHO + H + OH 1.05E+16 0.00E+00 4.23E+04 C7O4-5OOH2 = CH3COCH3 + C2H3 + CH3CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O5-6OOH4 = IC4H9CHO + CH2CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O4-5OOH6 = CH2O + C2H3CHO + IC3H7 + OH 1.05E+16 0.00E+00 4.23E+04 C7O5-6OOH3 = IC3H7CHO + C2H3 + CH2O + OH 1.05E+16 0.00E+00 4.23E+04 !3M C7O2-3OOH1 = C2H3COCH3 + CH2O + C2H5 + OH 1.05E+16 0.00E+00 4.23E+04 C7O1-2OOH1 = CH2O + NC4H9COCH2 + OH 1.05E+16 0.00E+00 4.23E+04 C7O1-2OOH3 = NC3H7CHO + CH3COCH2 + OH 1.05E+16 0.00E+00 4.23E+04 C7O2-3OOH5 = CH3COCH3 + CH3CHO + C2H3 + OH 1.05E+16 0.00E+00 4.23E+04 !4M " C7O1-3OOH1 = CH2O + C2H3 + NC3H7CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O1-1OOH3 = CH2O + C2H3 + NC3H7CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O2-4OOH1 = CH2O + C4H8-1 + CH3CO + OH 1.05E+16 0.00E+00 4.23E+04 C7O4-6OOH1 = CH2O + C3H6 + CH2CH2CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O2-4OOH3 = C2H5CHO + IC3H5CHO + H + OH 1.05E+16 0.00E+00 4.23E+04 C7O4-6OOH3 = IC3H7CHO + CH2CH2CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O1-1OOH4 = C2H5CHO + C3H5-A + CH2O + OH 1.05E+16 0.00E+00 4.23E+04 C7O1-3OOH4 = C2H5CHO + C3H6 + HCO + OH 1.05E+16 0.00E+00 4.23E+04 C7O3-5OOH4 = CH3CHO + SC3H5CHO + CH3 + OH 1.05E+16 0.00E+00 4.23E+04 C7O1-1OOH5 = CH3CHO + C2H4 + C2H3 + CH2O +OH 1.05E+16 0.00E+00 4.23E+04 C7O3-5OOH1 = CH2O + C4H71-2 + CH3CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O2-4OOH5 = CH3CHO + HCO + IC4H8 + OH 1.05E+16 0.00E+00 4.23E+04 C7O1-3OOH5 = CH2O + C4H71-2 + CH3CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O4-6OOH5 = CH2CHO + IC4H9CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O4-6OOH2 = CH3COCH3 + C3H5-A + CH2O + OH 1.05E+16 0.00E+00 4.23E+04 C7O1-3OOH6 = CH2O + C2H4 + IC3H6CHO+ OH 1.05E+16 0.00E+00 4.23E+04 C7O3-5OOH6 = CH2O + HCO + CC5H10 + OH 1.05E+16 0.00E+00 4.23E+04 C7O2-4OOH6 = CH2O + C3H5-A + CH3COCH3 + OH 1.05E+16 0.00E+00 4.23E+04 !4M C7O1-1OOH2 = CH2O + NC4H9COCH2 + OH 1.05E+16 0.00E+00 4.23E+04 C7O1-3OOH2 = OH + CH3COCH2 + NC3H7CHO 1.05E+16 0.00E+00 4.23E+04 C7O3-5OOH2 = CH3COCH3 + C3H6CHO-2 + OH 1.05E+16 0.00E+00 4.23E+04 !5M C7O1-4OOH2 = CH2O + CH3CO + C4H8-1 + OH 1.05E+16 0.00E+00 4.23E+04 C7O3-6OOH4 = HCO+C2H4+IC3H7CHO+OH 1.05E+16 0.00E+00 4.23E+04 C7O1-4OOH1 = HCO + C2H4 + IC3H7CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O1-4OOH3 = C3H6 + C2H5CHO + HCO + OH 1.05E+16 0.00E+00 4.23E+04 C7O2-5OOH4 = CH3CHO + HCO + IC4H8 + OH 1.05E+16 0.00E+00 4.23E+04 C7O3-6OOH5 = CH2O + HCO + CC5H10 + OH 1.05E+16 0.00E+00 4.23E+04 !5M C7O2-5OOH3 = CH3COCH3 + C3H6CHO-2 + OH 1.05E+16 0.00E+00 4.23E+04 !6M C7O1-5OOH3 = C3H6 + CH3CHO + CH2CHO + OH 1.05E+16 0.00E+00 4.23E+04 C7O2-6OOH4 = CH2O + CH2CHO + IC4H8 + OH 1.05E+16 0.00E+00 4.23E+04 C7O1-5OOH1 = CH2O + CH3CHO + C2H4 + C2H3 + OH 1.05E+16 0.00E+00 4.23E+04 ! ! ! ! ! ! TUN OLEFIN DECOMPOSITION C7OOH4-ENE1 = C2H5CHO + IC4H7 + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH2-ENE3 = CH3COCH3 + C4H71-1 + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH4-ENE2 = C2H5CHO + IC4H7 + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH6-ENE3 = CH2O + C6H11-3 + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH1-ENE3 = CH2O + C6H113-1 + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH5-ENE3 = CH3CHO + IC5H9 + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH2-ENE4 = CH3COCH3 + C4H71-2+ OH 1.05E+16 0.00E+00 4.23E+04 C7OOH3-ENE4 = IC3H7CHO + C3H5-S + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH4-ENE5 = IC4H9CHO + C2H3 + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH6-ENE4 = CH2O + IC6H11 + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH3-ENE5 = IC3H7CHO + C3H5-A + OH 1.05E+16 0.00E+00 4.23E+04 ! C7OOH1-ENE2 = CC3H4 + NC3H7 + CH2O + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH1-ENE1 = CH2O + CC3H4 + NC3H7 + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH3-ENE1 = NC3H7CHO + C3H5-T + OH 1.05E+16 0.00E+00 4.23E+04 C7OOH5-ENE2 = IC5H9 + CH3CHO + OH 1.05E+16 0.00E+00 4.23E+04 ! ! ! ! ! ! ! ! CLASS 28 KETOHYDROPEROXIDE DECOMPOSITION ! ! ! ! ! ! ! C7KET1-1-2 = CH2O + C2H3CHO + OH + NC3H7 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET1-2-2 = CH3CO + HCO + OH + PC4H9 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET1-3-2 = CH3CHCHO + OH + NC3H7CHO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET1-4-2 = IC3H6CHO + OH + C2H5CHO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET1-5-2 = C4H8CHO4-2 + OH + CH3CHO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET3-1-2 = CH2O + NC3H7COC2H4S + OH 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET3-2-2 = CH3COCH3 + OH + NC3H7CO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET3-4-2 = C2H5CHO + OH + IC3H7CO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET3-5-2 = IC3H7COCH2 + OH + CH3CHO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET3-6-2 = IC3H7COC2H4P + OH + CH2O 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET4-1-2 = CH2O + OH + C3H6 + C2H5CO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET4-2-2 = CH3COCH3 + OH + C2H5COCH2 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET4-3-2 = IC3H7CHO + OH + C2H5CO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET4-5-2 = IC4H9CO + OH + CH3CHO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET4-6-2 = IC4H9COCH2 + OH + CH2O 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET5-1-2 = CH2O + OH + C3H6 + CH3COCH2 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET5-2-2 = CH3COCH3 + OH + CH2CH2COCH3 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET5-3-2 = IC3H7CHO + OH + CH3COCH2 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET5-4-2 = IC4H9CHO + OH + CH3CO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET5-6-2 = IC5H11CO + OH + CH2O 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET6-2-2 = CH3COCH3 + OH + C3H6CHO-1 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET6-3-2 = IC3H7CHO + OH + CH2CH2CHO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET6-4-2 = IC4H9CHO + OH + CH2CHO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / C7KET6-5-2 = IC5H11CHO + OH + HCO 1.050E+16 0.00 4.230E+04 REV / 0.00 0 0 / ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! 2-METHYLHEPTANE ! ! ! ! ! ! ! ! ! ! ! CLASS 28 KETOHYDROPEROXIDE DECOMPOSITION ! ! ! ! ! ! ! C8KET1-1-2 = CH2O + C2H3CHO + OH + PC4H9 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET1-2-2 = CH3CO + HCO + OH + C5H11-1 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET1-3-2 = CH3CHCHO + OH + NC4H9CHO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET1-4-2 = IC3H6CHO + OH + NC3H7CHO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET1-5-2 = C4H8CHO4-2 + OH + C2H5CHO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET3-1-2 = CH2O + OH + NC4H9COC2H4P 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET3-2-2 = CH3COCH3 + OH + NC4H9CO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET3-4-2 = C2H5CHO + OH + IC4H9CO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET3-5-2 = IC3H7COCH2 + OH + C2H5CHO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET3-6-2 = IC3H7COC2H4P + OH + CH3CHO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET3-7-2 = IC3H7COC3H6P + OH + CH2O 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET4-1-2 = CH2O + OH + C3H6 + NC3H7CO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET4-2-2 = CH3COCH3 + OH + NC3H7COCH2 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET4-3-2 = IC3H7CHO + OH + NC3H7CO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET4-5-2 = IC4H9CO + OH + C2H5CHO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET4-6-2 = IC4H9COCH2 + OH + CH3CHO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET4-7-2 = IC4H9COC2H4P + OH + CH2O 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET5-1-2 = CH2O + OH + C3H6 + C2H5COCH2 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET5-2-2 = CH3COCH3 + OH + C2H5COC2H4P 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET5-3-2 = IC3H7CHO + OH + C2H5COCH2 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET5-4-2 = IC4H9CHO + OH + C2H5CO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET5-6-2 = IC5H11CO + OH + CH3CHO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET5-7-2 = IC5H11COCH2 + OH + CH2O 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET6-2-2 = CH3COCH3 + OH + C3H6COCH3-1 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET6-3-2 = IC3H7CHO + OH + CH2CH2COCH3 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET6-4-2 = IC4H9CHO + OH + CH3COCH2 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET6-5-2 = IC5H11CHO + OH + CH3CO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET6-7-2 = IC6H13CO + OH + CH2O 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET7-3-2 = IC3H7CHO + OH + C3H6CHO-1 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET7-4-2 = IC4H9CHO + OH + CH2CH2CHO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET7-5-2 = IC5H11CHO + OH + CH2CHO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / C8KET7-6-2 = IC6H13CHO + OH + HCO 1.000E+16 0.00 3.900E+04 REV / 0.00 0 0 / ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! CLASS 29 CYCLIC ETHER (QO) REACTIONS WITH OH AND HO2 ! QO + OH = H2O + PRODUCTS ! QO + HO2 = H2O2 + PRODUCTS ! C7H14O1-1-2 + OH = C6H12-1 + HCO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O1-1-2 + OH = C6H111-6 + CH2O + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O1-2-2 + OH = C6H111-6 + CH2O + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O1-2-2 + OH = NC3H7 + IC3H5CHO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O1-3-2 + OH = C6H12-2 + HCO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O1-3-2 + OH = NC3H7CO + C3H6 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O1-4-2 + OH = C4H8-1 + CH3CHCHO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O1-4-2 + OH = C2H5COCH2 + C3H6 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O1-5-2 + OH = C3H6 + IC3H6CHO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O1-5-2 + OH = CH2CH2COCH3 + C3H6 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / ! C7H14O2-3-2 + OH = NC3H7CHO + C3H5-T + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O2-3-2 + OH = NC3H7 + IC3H6CO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O2-4-2 + OH = C2H5CHO + IC4H7 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O2-4-2 + OH = C2H5CO + IC4H8 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O2-5-2 + OH = CH3CHO + IC5H9 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O2-5-2 + OH = CH3COCH2 + IC4H8 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O2-6-2 + OH = CH2O + IC6H11 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O2-6-2 + OH = CH2CH2CHO + IC4H8 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / ! C7H14O3-4-2 + OH = CH3 + IC3H7COC2H3 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O3-4-2 + OH = C2H5 + IC3H7CHCO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O3-5-2 + OH = C3H6 + IC3H7CO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O3-5-2 + OH = CH3CO + CC5H10 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O3-6-2 + OH = C2H4 + IC3H7COCH2 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O3-6-2 + OH = CH2CHO + CC5H10 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / ! C7H14O4-5-2 + OH = CH3CHCO + IC4H9 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O4-5-2 + OH = C2H3COCH3 + IC3H7 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O4-6-2 + OH = C2H4 + IC4H9CO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O4-6-2 + OH = HCO + DC6H12 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / ! C7H14O5-6-2 + OH = CH2CO + DC5H11 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C7H14O5-6-2 + OH = C2H3CHO + IC4H9 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / ! ! ! ! ! ! ! ! 2-METHYLHEPTANE ! CLASS 29 CYCLIC ETHER (QO) REACTIONS WITH OH AND HO2 ! QO + OH = H2O + PRODUCTS ! QO + HO2 = H2O2 + PRODUCTS ! C8H16O1-1-2 + OH = C7H14-1 + HCO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O1-1-2 + OH = C7H131-7 + CH2O + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0.00E+00 / C8H16O1-2-2 + OH = C7H131-7 + CH2O + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0.00E+00 / C8H16O1-2-2 + OH = PC4H9 + IC3H5CHO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0.00E+00 / C8H16O1-3-2 + OH = C7H14-2 + HCO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0.00E+00 / C8H16O1-3-2 + OH = NC4H9CO + C3H6 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0.00E+00 / C8H16O1-4-2 + OH = C5H10-1 + CH3CHCHO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0.00E+00 / C8H16O1-4-2 + OH = NC3H7COCH2 + C3H6 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0.00E+00 / C8H16O1-5-2 + OH = C4H8-1 + IC3H6CHO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O1-5-2 + OH = C2H5COC2H4P + C3H6 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / ! C8H16O2-3-2 + OH = NC4H9CHO + C3H5-T + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O2-3-2 + OH = PC4H9+ IC3H6CO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O2-4-2 + OH = NC3H7CHO + IC4H7 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O2-4-2 + OH = NC3H7CO + IC4H8 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O2-5-2 + OH = C2H5CHO + IC5H9 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O2-5-2 + OH = C2H5COCH2 + IC4H8 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O2-6-2 + OH = CH3CHO + IC6H11 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O2-6-2 + OH = CH2CH2COCH3 + IC4H8 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / ! C8H16O3-4-2 + OH = C2H5 + IC3H7COC2H3 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O3-4-2 + OH = NC3H7 + IC3H7CHCO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O3-5-2 + OH = C4H8-1 + IC3H7CO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O3-5-2 + OH = C2H5CO + CC5H10 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O3-6-2 + OH = C3H6 + IC3H7COCH2 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O3-6-2 + OH = CH3COCH2 + CC5H10 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O3-7-2 + OH = C2H4 + IC3H7COC2H4P + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O3-7-2 + OH = CH2CH2CHO + CC5H10 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / ! C8H16O4-5-2 + OH = C2H5CHCO + IC4H9 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O4-5-2 + OH = C2H5COC2H3 + IC3H7 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O4-6-2 + OH = C3H6 + IC4H9CO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O4-6-2 + OH = CH3CO + DC6H12 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O4-7-2 + OH = CH2CHO + DC6H12 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O4-7-2 + OH = C2H4 + IC4H9COCH2 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / ! C8H16O5-6-2 + OH = CH3CHCO + DC5H11 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O5-6-2 + OH = C2H3COCH3 + IC4H9 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O5-7-2 + OH = HCO + C7H14-5-2 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O5-7-2 + OH = C2H4 + IC5H11CO + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / ! C8H16O6-7-2 + OH = C2H3CHO + DC5H11 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / C8H16O6-7-2 + OH = CH2CO + EC6H13 + H2O 2.50E+12 0 0 REV / 0.00E+00 0 0 / ! ! ! ! ! ! ! ! ! ! 2-METHYLHEXANE ! ! ! ! ! ! CLASS 29 CYCLIC ETHER (QO) REACTIONS WITH OH AND HO2 ! QO + OH = H2O + PRODUCTS ! QO + HO2 = H2O2 + PRODUCTS ! C7H14O1-1-2 + HO2 = C6H12-1 + HCO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O1-1-2 + HO2 = C6H111-6 + CH2O + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O1-2-2 + HO2 = C6H111-6 + CH2O + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O1-2-2 + HO2 = NC3H7 + IC3H5CHO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O1-3-2 + HO2 = C6H12-2 + HCO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O1-3-2 + HO2 = NC3H7CO + C3H6 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O1-4-2 + HO2 = C4H8-1 + CH3CHCHO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O1-4-2 + HO2 = C2H5COCH2 + C3H6 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O1-5-2 + HO2 = C3H6 + IC3H6CHO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O1-5-2 + HO2 = CH2CH2COCH3 + C3H6 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / ! C7H14O2-3-2 + HO2 = NC3H7CHO + C3H5-T + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O2-3-2 + HO2 = NC3H7 + IC3H6CO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O2-4-2 + HO2 = C2H5CHO + IC4H7 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O2-4-2 + HO2 = C2H5CO + IC4H8 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O2-5-2 + HO2 = CH3CHO + IC5H9 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O2-5-2 + HO2 = CH3COCH2 + IC4H8 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O2-6-2 + HO2 = CH2O + IC6H11 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O2-6-2 + HO2 = CH2CH2CHO + IC4H8 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / ! C7H14O3-4-2 + HO2 = CH3 + IC3H7COC2H3 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O3-4-2 + HO2 = C2H5 + IC3H7CHCO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O3-5-2 + HO2 = C3H6 + IC3H7CO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O3-5-2 + HO2 = CH3CO + CC5H10 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O3-6-2 + HO2 = C2H4 + IC3H7COCH2 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O3-6-2 + HO2 = CH2CHO + CC5H10 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / ! C7H14O4-5-2 + HO2 = CH3CHCO + IC4H9 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O4-5-2 + HO2 = C2H3COCH3 + IC3H7 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O4-6-2 + HO2 = C2H4 + IC4H9CO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O4-6-2 + HO2 = HCO + DC6H12 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / ! C7H14O5-6-2 + HO2 = CH2CO + DC5H11 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C7H14O5-6-2 + HO2 = C2H3CHO + IC4H9 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / ! ! 2-METHYLHEPTANE ! CLASS 29 CYCLIC ETHER (QO) REACTIONS WITH OH AND HO2 ! QO + OH = H2O + PRODUCTS ! QO + HO2 = H2O2 + PRODUCTS ! C8H16O1-1-2 + HO2 = C7H14-1 + HCO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O1-1-2 + HO2 = C7H131-7 + CH2O + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0.00E+00 / C8H16O1-2-2 + HO2 = C7H131-7 + CH2O + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0.00E+00 / C8H16O1-2-2 + HO2 = PC4H9 + IC3H5CHO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0.00E+00 / C8H16O1-3-2 + HO2 = C7H14-2 + HCO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0.00E+00 / C8H16O1-3-2 + HO2 = NC4H9CO + C3H6 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0.00E+00 / C8H16O1-4-2 + HO2 = C5H10-1 + CH3CHCHO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0.00E+00 / C8H16O1-4-2 + HO2 = NC3H7COCH2 + C3H6 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0.00E+00 / C8H16O1-5-2 + HO2 = C4H8-1 + IC3H6CHO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O1-5-2 + HO2 = C2H5COC2H4P + C3H6 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / ! C8H16O2-3-2 + HO2 = NC4H9CHO + C3H5-T + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O2-3-2 + HO2 = PC4H9+ IC3H6CO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O2-4-2 + HO2 = NC3H7CHO + IC4H7 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O2-4-2 + HO2 = NC3H7CO + IC4H8 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O2-5-2 + HO2 = C2H5CHO + IC5H9 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O2-5-2 + HO2 = C2H5COCH2 + IC4H8 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O2-6-2 + HO2 = CH3CHO + IC6H11 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O2-6-2 + HO2 = CH2CH2COCH3 + IC4H8 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / ! C8H16O3-4-2 + HO2 = C2H5 + IC3H7COC2H3 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O3-4-2 + HO2 = NC3H7 + IC3H7CHCO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O3-5-2 + HO2 = C4H8-1 + IC3H7CO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O3-5-2 + HO2 = C2H5CO + CC5H10 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O3-6-2 + HO2 = C3H6 + IC3H7COCH2 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O3-6-2 + HO2 = CH3COCH2 + CC5H10 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O3-7-2 + HO2 = C2H4 + IC3H7COC2H4P + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O3-7-2 + HO2 = CH2CH2CHO + CC5H10 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / ! C8H16O4-5-2 + HO2 = C2H5CHCO + IC4H9 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O4-5-2 + HO2 = C2H5COC2H3 + IC3H7 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O4-6-2 + HO2 = C3H6 + IC4H9CO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O4-6-2 + HO2 = CH3CO + DC6H12 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O4-7-2 + HO2 = CH2CHO + DC6H12 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O4-7-2 + HO2 = C2H4 + IC4H9COCH2 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / ! C8H16O5-6-2 + HO2 = CH3CHCO + DC5H11 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O5-6-2 + HO2 = C2H3COCH3 + IC4H9 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O5-7-2 + HO2 = HCO + C7H14-5-2 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O5-7-2 + HO2 = C2H4 + IC5H11CO + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / ! C8H16O6-7-2 + HO2 = C2H3CHO + DC5H11 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / C8H16O6-7-2 + HO2 = CH2CO + EC6H13 + H2O2 5.00E+12 0 17700 REV / 0.00E+00 0 0 / ! ! ! ! ! ! ! ! ! CLASS 30 MISCELLANEOUS REACTIONS ! ! ! LARGE ALDEHYDES ! SIMPLIFIED CONSUMPTION MECHANISMS FOR ALDEHYDES LARGER THAN NC5 ! ! ! ! ! !C4H8CHO4-2 = C2H4+CH3CHCHO 1.031E+15 -0.62 2.317E+04 ! REV / 1.000E+11 0.00 7.800E+03 / ! ! ! ! ! ! ! NC8H17CHO + O2 = NC8H17CO+HO2 2.000E+13 0.50 4.220E+04 REV / 1.000E+07 0.00 4.000E+04 / NC8H17CHO + OH = NC8H17CO+H2O 2.690E+10 0.76 -3.400E+02 REV / 1.740E+10 0.76 3.120E+04 / NC8H17CHO+H = NC8H17CO+H2 4.000E+13 0.00 4.200E+03 REV / 1.800E+13 0.00 2.400E+04 / NC8H17CHO+O = NC8H17CO + OH 5.000E+12 0.00 1.790E+03 REV / 1.000E+12 0.00 1.900E+04 / NC8H17CHO+HO2 = NC8H17CO+H2O2 2.800E+12 0.00 1.360E+04 REV / 1.000E+12 0.00 1.000E+04 / NC8H17CHO+CH3 = NC8H17CO+CH4 1.700E+12 0.00 8.440E+03 REV / 1.500E+13 0.00 2.800E+04 / NC8H17CHO+CH3O = NC8H17CO+CH3OH 1.150E+11 0.00 1.280E+03 REV / 3.000E+11 0.00 1.800E+04 / NC8H17CHO+CH3O2 = NC8H17CO+CH3O2H 1.000E+12 0.00 9.500E+03 REV / 2.500E+10 0.00 1.000E+04 / NC8H17CO = C8H17-1+CO 1.000E+11 0.00 9.600E+03 REV / 1.000E+11 0.00 0.000 / ! NC7H15CHO + O2 = NC7H15CO+HO2 2.000E+13 0.50 4.220E+04 REV / 1.000E+07 0.00 4.000E+04 / NC7H15CHO + OH = NC7H15CO+H2O 2.690E+10 0.76 -3.400E+02 REV / 1.740E+10 0.76 3.120E+04 / NC7H15CHO+H = NC7H15CO+H2 4.000E+13 0.00 4.200E+03 REV / 1.800E+13 0.00 2.400E+04 / NC7H15CHO+O = NC7H15CO + OH 5.000E+12 0.00 1.790E+03 REV / 1.000E+12 0.00 1.900E+04 / NC7H15CHO+HO2 = NC7H15CO+H2O2 2.800E+12 0.00 1.360E+04 REV / 1.000E+12 0.00 1.000E+04 / NC7H15CHO+CH3 = NC7H15CO+CH4 1.700E+12 0.00 8.440E+03 REV / 1.500E+13 0.00 2.800E+04 / NC7H15CHO+CH3O = NC7H15CO+CH3OH 1.150E+11 0.00 1.280E+03 REV / 3.000E+11 0.00 1.800E+04 / NC7H15CHO+CH3O2 = NC7H15CO+CH3O2H 1.000E+12 0.00 9.500E+03 REV / 2.500E+10 0.00 1.000E+04 / NC7H15CO = C7H15-1+CO 1.000E+11 0.00 9.600E+03 REV / 1.000E+11 0.00 0.000 / ! NC6H13CHO + O2 = NC6H13CO+HO2 2.000E+13 0.50 4.220E+04 REV / 1.000E+07 0.00 4.000E+04 / NC6H13CHO + OH = NC6H13CO+H2O 2.690E+10 0.76 -3.400E+02 REV / 1.740E+10 0.76 3.120E+04 / NC6H13CHO+H = NC6H13CO+H2 4.000E+13 0.00 4.200E+03 REV / 1.800E+13 0.00 2.400E+04 / NC6H13CHO+O = NC6H13CO + OH 5.000E+12 0.00 1.790E+03 REV / 1.000E+12 0.00 1.900E+04 / NC6H13CHO+HO2 = NC6H13CO+H2O2 2.800E+12 0.00 1.360E+04 REV / 1.000E+12 0.00 1.000E+04 / NC6H13CHO+CH3 = NC6H13CO+CH4 1.700E+12 0.00 8.440E+03 REV / 1.500E+13 0.00 2.800E+04 / NC6H13CHO+CH3O = NC6H13CO+CH3OH 1.150E+11 0.00 1.280E+03 REV / 3.000E+11 0.00 1.800E+04 / NC6H13CHO+CH3O2 = NC6H13CO+CH3O2H 1.000E+12 0.00 9.500E+03 REV / 2.500E+10 0.00 1.000E+04 / NC6H13CO = C6H13-1+CO 1.000E+11 0.00 9.600E+03 REV / 1.000E+11 0.00 0.000 / ! ! ! ! IC8H17CHO + O2 = IC8H17CO+HO2 2.000E+13 0.50 4.220E+04 REV / 1.000E+07 0.00 4.000E+04 / IC8H17CHO + OH = IC8H17CO+H2O 2.690E+10 0.76 -3.400E+02 REV / 1.740E+10 0.76 3.120E+04 / IC8H17CHO+H = IC8H17CO+H2 4.000E+13 0.00 4.200E+03 REV / 1.800E+13 0.00 2.400E+04 / IC8H17CHO+O = IC8H17CO + OH 5.000E+12 0.00 1.790E+03 REV / 1.000E+12 0.00 1.900E+04 / IC8H17CHO+HO2 = IC8H17CO+H2O2 2.800E+12 0.00 1.360E+04 REV / 1.000E+12 0.00 1.000E+04 / IC8H17CHO+CH3 = IC8H17CO+CH4 1.700E+12 0.00 8.440E+03 REV / 1.500E+13 0.00 2.800E+04 / IC8H17CHO+CH3O = IC8H17CO+CH3OH 1.150E+11 0.00 1.280E+03 REV / 3.000E+11 0.00 1.800E+04 / IC8H17CHO+CH3O2 = IC8H17CO+CH3O2H 1.000E+12 0.00 9.500E+03 REV / 2.500E+10 0.00 1.000E+04 / IC8H17CO = C8H17-2G+CO 1.000E+11 0.00 9.600E+03 REV / 1.000E+11 0.00 0.000 / ! IC7H15CHO + O2 = IC7H15CO+HO2 2.000E+13 0.50 4.220E+04 REV / 1.000E+07 0.00 4.000E+04 / IC7H15CHO + OH = IC7H15CO+H2O 2.690E+10 0.76 -3.400E+02 REV / 1.740E+10 0.76 3.120E+04 / IC7H15CHO+H = IC7H15CO+H2 4.000E+13 0.00 4.200E+03 REV / 1.800E+13 0.00 2.400E+04 / IC7H15CHO+O = IC7H15CO + OH 5.000E+12 0.00 1.790E+03 REV / 1.000E+12 0.00 1.900E+04 / IC7H15CHO+HO2 = IC7H15CO+H2O2 2.800E+12 0.00 1.360E+04 REV / 1.000E+12 0.00 1.000E+04 / IC7H15CHO+CH3 = IC7H15CO+CH4 1.700E+12 0.00 8.440E+03 REV / 1.500E+13 0.00 2.800E+04 / IC7H15CHO+CH3O = IC7H15CO+CH3OH 1.150E+11 0.00 1.280E+03 REV / 3.000E+11 0.00 1.800E+04 / IC7H15CHO+CH3O2 = IC7H15CO+CH3O2H 1.000E+12 0.00 9.500E+03 REV / 2.500E+10 0.00 1.000E+04 / IC7H15CO = C7H15-2F+CO 1.000E+11 0.00 9.600E+03 REV / 1.000E+11 0.00 0.000 / ! IC6H13CHO + O2 = IC6H13CO+HO2 2.000E+13 0.50 4.220E+04 REV / 1.000E+07 0.00 4.000E+04 / IC6H13CHO + OH = IC6H13CO+H2O 2.690E+10 0.76 -3.400E+02 REV / 1.740E+10 0.76 3.120E+04 / IC6H13CHO+H = IC6H13CO+H2 4.000E+13 0.00 4.200E+03 REV / 1.800E+13 0.00 2.400E+04 / IC6H13CHO+O = IC6H13CO + OH 5.000E+12 0.00 1.790E+03 REV / 1.000E+12 0.00 1.900E+04 / IC6H13CHO+HO2 = IC6H13CO+H2O2 2.800E+12 0.00 1.360E+04 REV / 1.000E+12 0.00 1.000E+04 / IC6H13CHO+CH3 = IC6H13CO+CH4 1.700E+12 0.00 8.440E+03 REV / 1.500E+13 0.00 2.800E+04 / IC6H13CHO+CH3O = IC6H13CO+CH3OH 1.150E+11 0.00 1.280E+03 REV / 3.000E+11 0.00 1.800E+04 / IC6H13CHO+CH3O2 = IC6H13CO+CH3O2H 1.000E+12 0.00 9.500E+03 REV / 2.500E+10 0.00 1.000E+04 / IC6H13CO = EC6H13+CO 1.000E+11 0.00 9.600E+03 REV / 1.000E+11 0.00 0.000 / ! ! IC5H11CHO + O2 = IC5H11CO+HO2 2.000E+13 0.50 4.220E+04 REV / 1.000E+07 0.00 4.000E+04 / !IC5H11CHO + OH = IC5H11CO+H2O 2.690E+10 0.76 -3.400E+02 ! REV / 1.740E+10 0.76 3.120E+04 / IC5H11CHO+H = IC5H11CO+H2 4.000E+13 0.00 4.200E+03 REV / 1.800E+13 0.00 2.400E+04 / IC5H11CHO+O = IC5H11CO + OH 5.000E+12 0.00 1.790E+03 REV / 1.000E+12 0.00 1.900E+04 / !IC5H11CHO+HO2 = IC5H11CO+H2O2 2.800E+12 0.00 1.360E+04 ! REV / 1.000E+12 0.00 1.000E+04 / IC5H11CHO+CH3 = IC5H11CO+CH4 1.700E+12 0.00 8.440E+03 REV / 1.500E+13 0.00 2.800E+04 / IC5H11CHO+CH3O = IC5H11CO+CH3OH 1.150E+11 0.00 1.280E+03 REV / 3.000E+11 0.00 1.800E+04 / !IC5H11CHO+CH3O2 = IC5H11CO+CH3O2H 1.000E+12 0.00 9.500E+03 ! REV / 2.500E+10 0.00 1.000E+04 / !IC5H11CO = DC5H11+CO 1.000E+11 0.00 9.600E+03 ! REV / 1.000E+11 0.00 0.000 / ! ! IC4H9CHO + O2 = IC4H9CO+HO2 2.000E+13 0.50 4.220E+04 REV / 1.000E+07 0.00 4.000E+04 / !IC4H9CHO + OH = IC4H9CO+H2O 2.690E+10 0.76 -3.400E+02 ! REV / 1.740E+10 0.76 3.120E+04 / IC4H9CHO+H = IC4H9CO+H2 4.000E+13 0.00 4.200E+03 REV / 1.800E+13 0.00 2.400E+04 / IC4H9CHO+O = IC4H9CO + OH 5.000E+12 0.00 1.790E+03 REV / 1.000E+12 0.00 1.900E+04 / !IC4H9CHO+HO2 = IC4H9CO+H2O2 2.800E+12 0.00 1.360E+04 ! REV / 1.000E+12 0.00 1.000E+04 / IC4H9CHO+CH3 = IC4H9CO+CH4 1.700E+12 0.00 8.440E+03 REV / 1.500E+13 0.00 2.800E+04 / IC4H9CHO+CH3O = IC4H9CO+CH3OH 1.150E+11 0.00 1.280E+03 REV / 3.000E+11 0.00 1.800E+04 / !IC4H9CHO+CH3O2 = IC4H9CO+CH3O2H 1.000E+12 0.00 9.500E+03 ! REV / 2.500E+10 0.00 1.000E+04 / !IC4H9CO = IC4H9+CO 1.000E+11 0.00 9.600E+03 ! REV / 1.000E+11 0.00 0.000 / ! ! ! ! ! ! ! ! ! ! NC3H7COC2H3+H = H2+C3H6+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC3H7COC2H3 + OH = H2O+C3H6+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC3H7COC2H3+O = OH+C3H6+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC3H7COC2H3+HO2 = H2O2+C3H6+C2H3CO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / NC3H7COC2H3+H = H2+C2H5CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC3H7COC2H3 + OH = H2O+C2H5CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC3H7COC2H3+O = OH+C2H5CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC3H7COC2H3+HO2 = H2O2+C2H5CHCO+C2H3 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / ! NC4H9COC2H3+H = H2+C4H8-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC4H9COC2H3 + OH = H2O+C4H8-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC4H9COC2H3+O = OH+C4H8-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC4H9COC2H3+HO2 = H2O2+C4H8-1+C2H3CO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / NC4H9COC2H3+H = H2+NC3H7CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC4H9COC2H3 + OH = H2O+NC3H7CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC4H9COC2H3+O = OH+NC3H7CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC4H9COC2H3+HO2 = H2O2+NC3H7CHCO+C2H3 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / ! NC5H11COC2H3+H = H2+C5H10-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC5H11COC2H3 + OH = H2O+C5H10-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC5H11COC2H3+O = OH+C5H10-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC5H11COC2H3+HO2 = H2O2+C5H10-1+C2H3CO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / NC5H11COC2H3+H = H2+NC4H9CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC5H11COC2H3 + OH = H2O+NC4H9CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC5H11COC2H3+O = OH+NC4H9CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC5H11COC2H3+HO2 = H2O2+NC4H9CHCO+C2H3 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / ! NC6H13COC2H3+H = H2+C6H12-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC6H13COC2H3 + OH = H2O+C6H12-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC6H13COC2H3+O = OH+C6H12-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC6H13COC2H3+HO2 = H2O2+C6H12-1+C2H3CO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / NC6H13COC2H3+H = H2+NC5H11CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC6H13COC2H3 + OH = H2O+NC5H11CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC6H13COC2H3+O = OH+NC5H11CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC6H13COC2H3+HO2 = H2O2+NC5H11CHCO+C2H3 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / ! ! NC7H15COC2H3+H = H2+C7H14-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC7H15COC2H3 + OH = H2O+C7H14-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC7H15COC2H3+O = OH+C7H14-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC7H15COC2H3+HO2 = H2O2+C7H14-1+C2H3CO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / NC7H15COC2H3+H = H2+NC6H13CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC7H15COC2H3 + OH = H2O+NC6H13CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC7H15COC2H3+O = OH+NC6H13CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC7H15COC2H3+HO2 = H2O2+NC6H13CHCO+C2H3 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / ! ! NC8H17COC2H3+H = H2+C8H16-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC8H17COC2H3 + OH = H2O+C8H16-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC8H17COC2H3+O = OH+C8H16-1+C2H3CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC8H17COC2H3+HO2 = H2O2+C8H16-1+C2H3CO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / NC8H17COC2H3+H = H2+NC7H15CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC8H17COC2H3 + OH = H2O+NC7H15CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC8H17COC2H3+O = OH+NC7H15CHCO+C2H3 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC8H17COC2H3+HO2 = H2O2+NC7H15CHCO+C2H3 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / ! ! NC3H7CHCO+H = H2+C3H6+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC3H7CHCO+O = OH+C3H6+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC3H7CHCO + OH = H2O+C3H6+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC3H7CHCO+HO2 = H2O2+C3H6+HCCO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / NC3H7CHCO+H = PC4H9+CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC3H7CHCO+O = C4H8-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC3H7CHCO + OH = PC4H9+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / ! NC4H9CHCO+H = H2+C4H8-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC4H9CHCO+O = OH+C4H8-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC4H9CHCO + OH = H2O+C4H8-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC4H9CHCO+HO2 = H2O2+C4H8-1+HCCO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / NC4H9CHCO+H = C5H11-1+CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC4H9CHCO+O = C5H10-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC4H9CHCO + OH = C5H11-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / ! NC5H11CHCO+H = H2+C5H10-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC5H11CHCO+O = OH+C5H10-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC5H11CHCO + OH = H2O+C5H10-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC5H11CHCO+HO2 = H2O2+C5H10-1+HCCO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / NC5H11CHCO+H = C6H13-1+CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC5H11CHCO+O = C6H12-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC5H11CHCO + OH = C6H13-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / ! NC6H13CHCO+H = H2+C6H12-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC6H13CHCO+O = OH+C6H12-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC6H13CHCO + OH = H2O+C6H12-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC6H13CHCO+HO2 = H2O2+C6H12-1+HCCO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / NC6H13CHCO+H = C7H15-1+CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC6H13CHCO+O = C7H14-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC6H13CHCO + OH = C7H15-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / ! NC7H15CHCO+H = H2+C7H14-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC7H15CHCO+O = OH+C7H14-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC7H15CHCO + OH = H2O+C7H14-1+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC7H15CHCO+HO2 = H2O2+C7H14-1+HCCO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / NC7H15CHCO+H = C8H17-1+CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC7H15CHCO+O = C8H16-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / NC7H15CHCO + OH = C8H17-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / ! ! ! ! IC3H7CHCO+H = H2+C3H6+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / IC3H7CHCO+O = OH+C3H6+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / IC3H7CHCO + OH = H2O+C3H6+HCCO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / IC3H7CHCO+HO2 = H2O2+C3H6+HCCO 5.000E+12 0.00 15000. REV / 0.00 0.00 0.00 / IC3H7CHCO+H = PC4H9+CO 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / IC3H7CHCO+O = C4H8-1+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / IC3H7CHCO + OH = PC4H9+CO2 3.000E+12 0.00 0.000 REV / 0.00 0.00 0.00 / ! ! DECOMPOSITION OF LARGE RADICALS ! ! ! NC8H17COCH2 = C8H17-1+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / NC7H15COCH2 = C7H15-1+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / NC6H13COCH2 = C6H13-1+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / NC5H11COCH2 = C5H11-1+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / ! IC8H17COCH2 = C8H17-2F+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / IC7H15COCH2 = C7H15-2E+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / IC6H13COCH2 = DC6H13+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / IC5H11COCH2 = CC5H11+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / IC4H9COCH2 = PC4H9+CH2CO 2.000E+13 0.00 31000. REV / 2.000E+11 0.00 7350. / !IC3H7COCH2 = IC3H7+CH2CO 2.880E+15 -0.54 3.994E+04 ! REV / 8.000E+10 0.00 1.060E+04 / ! NC8H17COC2H4P = NC8H17CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / NC7H15COC2H4P = NC7H15CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / NC6H13COC2H4P = NC6H13CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / NC5H11COC2H4P = NC5H11CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / NC4H9COC2H4P = NC4H9CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / ! ! IC8H17COC2H4P = IC8H17CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / IC7H15COC2H4P = IC7H15CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / IC6H13COC2H4P = IC6H13CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / IC5H11COC2H4P = IC5H11CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / IC4H9COC2H4P = IC4H9CO+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / ! ! NC8H17COC3H6P = NC8H17COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / NC7H15COC3H6P = NC7H15COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / NC6H13COC3H6P = NC6H13COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / NC5H11COC3H6P = NC5H11COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / NC4H9COC3H6P = NC4H9COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / NC3H7COC3H6P = NC3H7COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / ! ! IC8H17COC3H6P = IC8H17COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / IC7H15COC3H6P = IC7H15COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / IC6H13COC3H6P = IC6H13COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / IC5H11COC3H6P = IC5H11COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / IC4H9COC3H6P = IC4H9COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / IC3H7COC3H6P = IC3H7COCH2+C2H4 5.000E+17 -1.5 26000. REV / 2.500E+11 0.00 7800. / ! C5 SUBMECHANISM FROM WESTBROOKS 2METHYLHEPTANE MECH FOR AC5H11, BC5H11, CC5H11, DC5H11, AC5H10, BC5H10, CC5H10, IC5H11 AC5H10 + OH = IC5H9+H2O 1.000E+12 0.00 1.230E+03 REV / 5.000E+12 0.00 2.650E+04 / BC5H10 + OH = IC5H9+H2O 1.000E+12 0.00 1.230E+03 REV / 5.000E+12 0.00 2.650E+04 / CC5H10 + OH = IC5H9+H2O 1.000E+12 0.00 1.230E+03 REV / 5.000E+12 0.00 2.650E+04 / AC5H10+H = IC5H9+H2 1.000E+12 0.00 3.800E+03 REV / 1.000E+12 0.00 2.500E+04 / BC5H10+H = IC5H9+H2 1.000E+12 0.00 3.800E+03 REV / 1.000E+12 0.00 2.500E+04 / CC5H10+H = IC5H9+H2 1.000E+12 0.00 3.800E+03 REV / 1.000E+12 0.00 2.500E+04 / AC5H10+CH3 = IC5H9+CH4 5.000E+11 0.00 7.300E+03 REV / 6.000E+11 0.00 2.500E+04 / BC5H10+CH3 = IC5H9+CH4 5.000E+11 0.00 7.300E+03 REV / 6.000E+11 0.00 2.500E+04 / CC5H10+CH3 = IC5H9+CH4 5.000E+11 0.00 7.300E+03 REV / 6.000E+11 0.00 2.500E+04 / AC5H10+O = IC5H9 + OH 3.700E+05 2.56 -1.130E+03 REV / 1.000E+12 0.00 2.500E+04 / BC5H10+O = IC5H9 + OH 3.700E+05 2.56 -1.130E+03 REV / 1.000E+12 0.00 2.500E+04 / IC5H9 = C3H4-A+C2H5 1.983E+20 -1.63 5.924E+04 REV / 2.000E+11 0.00 8.300E+03 / ! BC5H10 = CH3+C4H72-2 2.500E+16 0.00 7.100E+04 CC5H10 = CH3+C4H72-2 2.500E+16 0.00 7.100E+04 !C6 SUBMECHANISM FROM WESTBROOK'S 2METHYLHEPTANE MECHANISM FOR EC6H13, DC6H13, DC6H12, CC6H12, AND IC6H11 ! CC6H12 + OH = IC6H11+H2O 3.000E+13 0.00 1.230E+03 REV/ 8.986E+14 -0.06 3.864E+04 / DC6H12 + OH = IC6H11+H2O 3.000E+13 0.00 1.230E+03 REV/ 4.214E+14 0.11 4.124E+04 / ! CC6H12+H = IC6H11+H2 3.700E+13 0.00 3.900E+03 REV/ 2.560E+14 -0.06 2.615E+04 / DC6H12+H = IC6H11+H2 3.700E+13 0.00 3.900E+03 REV/ 1.200E+14 0.11 2.875E+04 / ! CC6H12+CH3 = IC6H11+CH4 1.000E+12 0.00 7.300E+03 REV/ 1.807E+14 -0.06 3.003E+04 / DC6H12+CH3 = IC6H11+CH4 1.000E+12 0.00 7.300E+03 REV/ 8.476E+13 0.11 3.263E+04 / ! CC6H12+O = IC6H11 + OH 2.304E+11 0.06 9.745E+03 REV/ 7.000E+11 0.00 2.990E+04 / DC6H12+O = IC6H11 + OH 4.912E+11 -0.11 7.145E+03 REV/ 7.000E+11 0.00 2.990E+04 / ! IC6H11 = C3H6+C3H5-A 2.500E+13 0.00 4.500E+04 REV/ 0.000 0.00 0.000 / ! ! !CC6H12 + OH = IC4H9+CH3CHO 1.000E+11 0.00 -4.000E+03 !REV/ 0.000 0.00 0.000 / !DC6H12 + OH = DC5H11+CH2O 1.000E+11 0.00 -4.000E+03 !REV/ 0.000 0.00 0.000 / ! !CC6H12+O = IC4H9+CH3CO 1.000E+11 0.00 -1.050E+03 !REV/ 0.000 0.00 0.000 / !DC6H12+O = DC5H11+HCO 1.000E+11 0.00 -1.050E+03 !REV/ 0.000 0.00 0.000 / ! CC6H12 = CH3+IC5H9 1.000E+16 0.00 7.100E+04 REV/ 1.000E+13 0.00 0.000 / !DC6H12 = IC3H7+C3H5-A 1.000E+16 0.00 7.100E+04 !REV/ 1.000E+13 0.00 0.000 / ! ! !CH3CHCHO CHEMISTRY CH3CHCHO+HO2 = C2H5CHO + O2 7.350E+12 0.00 1.310E+03 REV / 8.071E+13 -0.08 4.507E+04 / CH3CHCHO+HO2 = CH3CHOCHO + OH 9.640E+12 0.00 0.000E+00 REV / 1.552E+16 -0.96 2.174E+04 / CH3CHOCHO = CH3CHO+HCO 3.980E+13 0.00 9.700E+03 REV / 4.335E+05 1.72 8.282E+03 / ! CH3CHCHO = C2H3CHO+H 3.515E+15 -0.51 4.106E+04 ! REV / 6.500E+12 0.00 2.900E+03 / ! CH3CHCHO = CH3CHCO+H 1.135E+16 -0.66 4.031E+04 ! REV / 5.000E+12 0.00 1.200E+03 / ! CH3CHCHO+H2 = C2H5CHO+H 2.160E+05 2.38 1.899E+04 ! REV / 4.309E+04 2.63 5.265E+03 / C2H5CHO+HO2 = CH3CHCHO+H2O2 8.000E+10 0.00 1.192E+04 REV / 1.031E+13 -0.57 9.337E+03 / CH3CHCHO + O2 = CH3CHCO+HO2 1.810E+11 0.00 1.840E+03 REV / 2.731E+10 -0.01 1.269E+04 / CH3CHCHO + O2 = C2H3CHO+HO2 2.725E+11 0.00 7.240E+03 REV / 1.726E+11 -0.16 1.904E+04 / CH3CHCHO + O2 = CH3CHO+CO + OH 3.620E+10 0.00 0.000E+00 REV / 0.000E+00 0.00 0.000E+00 / ! ! IC3H7COC2H3 + OH = IC3H6COC2H3+H2O 1.530E+08 1.53 8.775E+03 REV / 3.039E+07 1.53 2.821E+04 / IC3H7COC2H3 + OH = TC3H6COC2H3+H2O 1.684E+12 0.00 -7.810E+02 REV / 1.073E+10 0.49 2.321E+04 / IC3H7COC2H3 + OH = CH3CHO+IC3H7CO 1.530E+08 1.53 8.775E+03 REV / 1.013E+03 2.76 2.841E+04 / IC3H7COC2H3+HO2 = IC3H6COC2H3+H2O2 2.740E+04 2.55 1.550E+04 REV / 3.231E+04 2.22 3.467E+03 / IC3H7COC2H3+HO2 = TC3H6COC2H3+H2O2 8.000E+10 0.00 1.192E+04 REV / 3.027E+09 0.16 4.451E+03 / IC3H7COC2H3+HO2 = CH2CHO+IC3H7CO + OH 6.030E+09 0.00 7.949E+03 REV / 1.000E+00 0.00 0.000E+00 / IC3H7COC2H3+CH3O2 = IC3H6COC2H3+CH3O2H 2.000E+04 2.55 1.550E+04 REV / 9.691E+04 2.04 2.747E+03 / IC3H7COC2H3+CH3O2 = TC3H6COC2H3+CH3O2H 3.610E+03 2.55 8.032E+03 REV / 5.612E+02 2.53 -1.568E+02 / IC3H7COC2H3+CH3O2 = CH2CHO+IC3H7CO+CH3O 3.970E+11 0.00 1.705E+04 REV / 1.000E+00 0.00 0.000E+00 / IC3H6COC2H3 = C3H6+C2H3CO 1.119E+17 -1.24 2.060E+04 REV / 8.000E+10 0.00 1.060E+04 / TC3H6COC2H3 = IC3H6CO+C2H3 1.460E+13 -0.06 4.725E+04 REV / 8.000E+10 0.00 1.160E+04 / ! ! !!!! CLASS 23 ADDITIONAL REACTIONS FOR OOH GROUP ON TERTIARY SITE !!! ! C7OOH2-OO4-2 = C2H4 + OH + IC5KETDB 3.75E+10 0.00 2.400E+04 !6M,P REV/ 0.000E+00 0.000 0.000E+00 / ! ! C7OOH2-OO3-2 = C3H6 + OH + IC4KETIT 2.50E+10 0.00 2.045E+04 !6M,S REV/ 0.000E+00 0.000 0.000E+00 / ! ! C7OOH2-OO1-2 = C4H8-1 + OH + C3KET21 2.50E+10 0.00 2.045E+04 !6M,S REV/ 0.000E+00 0.000 0.000E+00 / ! ! C8OOH2-OO4-2 = C3H6 + OH + IC5KETDB 2.50E+10 0.00 2.045E+04 !6M,S REV/ 0.000E+00 0.000 0.000E+00 / C8OOH2-OO5-2 = C2H4 + OH + IC6KETEB 3.75E+10 0.00 2.400E+04 !6M,P REV/ 0.000E+00 0.000 0.000E+00 / ! ! C8OOH2-OO3-2 = C4H8-1 + OH + IC4KETIT 2.50E+10 0.00 2.045E+04 !6M,S REV/ 0.000E+00 0.000 0.000E+00 / ! C8OOH2-OO1-2 = C5H10-1 + OH + C3KET21 3.125E+09 0.00 1.865E+04 !7S REV/ 0.000E+00 0.000 0.000E+00 / ! ! ! ! ! ! !IC5KETDB<=>CH3COCH3+CH2CHO+OH 1.000E+16 0.000 3.900E+04 !REV/ 0.000E+00 0.000 0.000E+00 / !IC6KETEB<=>CH3COCH3+CH2CH2CHO+OH 1.000E+16 0.000 3.900E+04 !REV/ 0.000E+00 0.000 0.000E+00 / ! ! ! ! ! ! -@-@-@-@-@-@-@-@-@-@-@- CYCLOHEXANE (CHX) CHEMISTRY BEGINS HERE EJS MAY 2006 -@-@-@-@-@-@-@-@- ! CHX LOW TEMPERATURE ! R = BETA SCISSION PRODUCTS !MJR: reaction added March 2014 from nbutylcyclohexane mechanism. !updates: replace chx=c6h12-16 and c6h12-16=c6h12-1 with chx=c6h12-1 and use rates from Tsang ! use pressure dependent rates for chxrad=c6h11-16 and chxrad=cychexene+h (unpublished data by Enoch Dames) ! add reactions chxrad=CH2cC5H9 and c6H11-16=CH2cC5H9. Use fall off of Dames for the first reaction and Matheu's 1,5 endo addition for the second ! CHXRAD = C6H111-6 3.63E+41 -9.80 38210 ! Fall off from unpublished data of Dames. PLOG/0.01 1.35E+33 -6.97 34600./ PLOG/0.1 9.12E+48 -10.95 48800./ PLOG/1.0 7.68E+58 -13.34 59200./ PLOG/10.0 1.13E+59 -13.09 62700./ PLOG/100 1.18E+59 -13.00 63200./ PLOG/1000 9.48E+58 -12.90 62400./ ! CHXRAD=CH2cC5H9 3.16E+44 -11 31600. ! Fall off from unpublished data of Dames PLOG/0.01 3.16E+44 -11 31600./ PLOG/0.1 1.84E+45 -10.99 31700./ PLOG/1.0 1.82E+45 -10.74 32300./ PLOG/10.0 5.46E+127 -34.19 85100./ PLOG/100 1.09E+243 -65.87 177600./ PLOG/1000 1.38E+01 4.13 36700./ DUPLICATE CHXRAD=CH2cC5H9 3.96E+90 -22.27 91100. PLOG/0.01 3.96E+90 -22.27 91100./ PLOG/0.1 5.47E+90 -21.79 100800./ PLOG/1.0 7.69E+90 -21.31 113000./ PLOG/10.0 7.94E+10 1.00 63100./ DUPLICATE C6H111-6=CH2cC5H9 2.5E10 0 6850 ! 1,5 exo addition from Matheu et al. 2003 ! R + O2 = RO2 CHXRAD + O2 = CHXO2J 3.00E+12 0.0 0.0 ! ANALOGY WITH MCH_VER1R.MECH, BY PITZ ET AL SUBMITTED ! TO 31ST SYMPOSIUM (AUG 2006) ! NOTE: WU AND BATES GIVE 8.4E+12 - MAYBE INCREASE RATE USED HERE TO THIS VALUE. ! DIRECT ELIMINATION OF HO2 AND CYCHEXENE FROM RO2 ADDED NOW 1JUN06 - USING RANZI RATE ! CHXO2J = CYCHEXENE + HO2 7.7E+12 0.0 29000. ! DIRECT ELIMNATION OF HO2 ! ORIG. RATE BY RANZI ET AL. ! PAPER SUBMITTED TO SYMPOSIUM 2006 ! CHXO2J = CYCHEXENE + HO2 2.96E+12 0.0 29000. ! DIRECT ELIMNATION OF HO2 ! A-FACTOR REDUCED BY 2.6 --- RANZI ET AL. ! PAPER SUBMITTED TO SYMPOSIUM 2006 CHXO2J = CYCHEXENE + HO2 3.85E+12 0.0 29000. ! DIRECT ELIMNATION OF HO2 ! A-FACTOR REDUCED BY 2.0 --- RANZI ET AL. ! PAPER SUBMITTED TO SYMPOSIUM 2006 ! RO2 => QOOH CHXO2J = CHX1Q2J 4.94E+11 0.0 31000. ! EA REDUCED TO 31KCAL (FROM 33KCAL) 5MEM ! (A FACTOR TIMES 2 FOR EXPT AGREEMENT) ! EA = EA FOR HO2 ELIM + 4 KCAL ! DESAIN, KLIPPENSTEIN, MILLER AND TAAJTES JPCA, 2003. ! CHXO2J = CHX1Q2J 2.47E+11 0.0 31000. ! EA REDUCED TO 31KCAL (FROM 33KCAL) 5MEM ! EA = EA FOR HO2 ELIM + 4 KCAL ! DESAIN, KLIPPENSTEIN, MILLER AND TAAJTES JPCA, 2003. ! CHXO2J = CHX1Q2J 2.47E+11 0.0 33000. ! EA = EA FOR HO2 ELIM + 4 KCAL 5MEM ! DESAIN, KLIPPENSTEIN, MILLER AND TAAJTES JPCA, 2003. ! CHXO2J = CHX1Q2J 2.47E+11 0.0 27495. ! CURRAN ET AL. ISOOCTANE, CF(2002) SEC C-H, A-FACTOR TIMES 0.6, EA+0.6KCAL ! FROM HANDFORD-STYRING AND WALKER. CHXO2J = CHX1Q3J 1.86E+11 0.0 24077. ! CURRAN ET AL. ISOOCTANE, CF(2002) SEC C-H, A-FACTOR TIMES 3.7 & EA+3.2KCAL ! FROM HANDFORD-STRING AND WALKER CHXO2J = CHX1Q4J 1.08E+10 0.0 24356. ! CURRAN ET AL. ISOOCTANE, CF(2002) SEC C-H, A-FACTOR TIMES 3.5 & EA+5.3KCAL ! FROM HANDFORD-STRING & WALKER ! QOOH VARIOUS DECOMPOSITION ROUTES ! FOR CHX1Q2J: CYCHEXENE + HO2 = CHX1Q2J 8.0E+10 0.0 6000. ! AVERAGE VALUE FROM MCH_VER1R.MECH, WHICH WAS CVN ESTIMATE FOR HO2 ! ADDITION TO DOUBLE BOND ! CHX1Q2J = CYCHEXENE + HO2 5.0E+11 0.0 33000. ! EA IS RANZI EA FOR ELIMINATION PLUS 4KCAL BASED ON ! MILLER & KLIPPENSTEIN JPCA 2003 ! A-FACTOR IS AN ESTIMATE - VERIFY LATER HX1EN3Q6J = CHX1Q2J 2.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. HX1EN1Q6J = CHX1Q2J 1.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! REDUCTION OF A-FACTOR FOR ABOVE 2 RXNS BY FACTOR OF 20. ! NOT ENOUGH QOOH GOING TO CHAIN BRACNHING ROUTES - HENCE RING OPENING STEP ABOVE MAY BE TOO FAST. ! HX1EN3Q6J = CHX1Q2J 1.0E+7 0.86 5900. ! EJS - 16MAY06: ABOVE MATHEU A-FACTOR REDUCED BY FACTOR OF 20*DEGEN ! HX1EN1Q6J = CHX1Q2J 5.0E+6 0.86 5900. ! EJS - 16MAY06: ABOVE MATHEU A-FACTOR REDUCED BY FACTOR OF 20*DEGEN ! CHX1Q2J = CHXYO12 + OH 2.9E+12 0.0 17000. ! RANZI ET AL. RATE FOR QOOH = QO + OH BELOW, BUT EA FURTHER INCREASED ! TO 17KCAL ! INCREASE IS TO MATCH RCM EXPTS OF LEMAIRE ET AL. ! CHX1Q2J = CHXYO12 + OH 2.9E+12 0.0 16000. ! RANZI ET AL. RATE FOR QOOH = QO + OH BELOW, BUT EA INCREASED TO 16KCAL ! INCREASE IS TO MATCH RCM EXPTS OF LEMAIRE ET AL. ! CHX1Q2J = CHXYO12 + OH 2.9E+12 0.0 15400. ! RATE USED BY RANZI ET AL. FOR QOOH = QO + OH ! PAPER SUBMITTED TO SYMPOSIUM 2006 ! CHX1Q2J = CHXYO12 + OH 2.9E+12 0.0 14000. ! RANZI ET AL. FOR QOOH = QO + OH AS ABOVE, BUT EA DECREASED TO 14KCAL ! DECREASE IS TO MATCH RCM EXPTS OF LEMAIRE ET AL. ! CHX1Q2J = CHXYO12 + OH 2.9E+12 0.0 13400. ! RATE USED BY RANZI ET AL. FOR QOOH = QO + OH, EA REDUCED TO 13.4KCAL ! PAPER SUBMITTED TO SYMPOSIUM 2006 CHX1Q2J = CHXYO12 + OH 5.8E+12 0.0 13400. ! RATE USED BY RANZI ET AL. FOR QOOH = QO + OH, EA REDUCED TO 13.4KCAL ! A FACTOR TIMES 2 ! PAPER SUBMITTED TO SYMPOSIUM 2006 ! CHX1Q2J = CHXYO12 + OH 2.9E+12 0.0 12500. ! RANZI ET AL. FOR QOOH = QO + OH AS ABOVE, BUT EA FURTHER DECREASED TO 12.5KCAL ! DECREASE IS TO MATCH RCM EXPTS OF LEMAIRE ET AL ! CHX1Q2J = CHXYO12 + OH 2.9E+12 0.0 10000. ! RANZI ET AL. FOR QOOH = QO + OH AS ABOVE, BUT EA FURTHER DECREASED TO 10KCAL ! DECREASE IS TO MATCH RCM EXPTS OF LEMAIRE ET AL ! ORIGINAL RATE VER1H: ! CHX1Q2J = CHXYO12 + OH 6.21E+12 0.0 15900. ! TABLE 11 GREEN ET AL. JPCA 107: 4908-4920 (2003); ! ADJUSTED A-FACTORS FOR 1 ROTOR NOT LOST. ! FROM CC.COOH = CCYCCO + OH ! CHX1Q2J = CHXYO12 + OH 1.24E+12 0.0 15900. ! EJS - 16MAY06: ABOVE GREEN A-FACTOR REDUCED BY FACTOR OF 5 ! TO IMPROVE REACTIVITY. ABOVE DIDN'T HAVE ENOUGH GOING TO ! BRANCHING + HENCE WAS UNREACTIVE ! DECOMPOSITION OF SUBSEQUENT PROD/RADICALS C2H4 + BT1EN3Q4J = HX1EN3Q6J 1.32E+4 2.48 6130. ! C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) C4H6 + HO2 = BT1EN3Q4J 2.0E+11 0.0 7600. ! ADDITION OF HO2 TO INTERNAL C ATOM IN C=C DOUBLE BOND. ! A FACTOR X 2 FOR TWICE POSSIBLE ADDITION SITES ! RXN TYPE 20, PAGE 263 H.J. CURRAN C&F 129:253\96280 (2002) BT1EN1Q4J + C2H4 = HX1EN1Q6J 1.32E+4 2.48 6130. ! C2H4 + C2H5 = PC4H9, FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) C2H4 + C2H2OOH = BT1EN1Q4J 2.00E+11 0.0 2010. ! ANALOGY WITH C2H4+C2H3 FROM WEISSMAN AND BENSON IJCK (1989), ! BENSON SAYS EA IS LOWER LIMIT CHXYO12 + OH = CHX1*O2J + H2O 3.4E+6 1.90 -1451. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) CHXYO12 + H = CHX1*O2J + H2 1.20E+6 2.4 2583. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) CHXYO12 + CH3 = CHX1*O2J + CH4 1.79E+4 2.33 6147. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) CHXYO12 + HO2 = CHX1*O2J + H2O2 3.0E+4 2.5 12260. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! HO2 + IC4H10, A FACTOR FOR 2 TERTIARY C-H SITES ! NO N AVAILABLE FROM CURRAN DATA, HENCE USE OF WALKER DATA HERE ! TABLE 7, SCOTT AND WALKER C&F 129:365\96377 (2002) HX1N3*O6J = CHX1*O2J 1.0E+08 0.86 5900. ! RING OPENING STEP, BASED ON GREEN'S 1,6 ENDO ADDITION ! ONLY APPROX. AS RING STRAIN MAY BE DIFF DUE TO C=O ! MATHEU ET AL. IJCK 35: 95\96119 (2003) C2H4 + BT1N3*O4J = HX1N3*O6J 1.76E+4 2.48 6130. ! C2H4 + CH3 = NC3H7 TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) CH2CO + C2H3 = BT1N3*O4J 2.0E+11 0.0 2010. ! ANALOGY WITH C2H4 + C2H3, WEISSMAN AND BENSON, IJCK (1989) ! BENSON SAYS EA IS LOWER LIMIT ! FOR CHX1Q3J: HX1EN6Q6J = CHX1Q3J 5.0E+07 0.86 5900. ! 75% REDUCTION OF MATHEU ET AL. A-FACTOR BELOW. ! RATE ADJUSTED TO MATCH RCM EXPTS OF LEMAIRE ET AL. ! HX1EN6Q6J = CHX1Q3J 2.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! ACTUALLY CHX1Q3J = HEX5ENAL + OH (STRAIGHT AWAY) ! GET RATE FROM REVERSE OF ABOVE REACTION, AND THEN COMMENT OUT THIS RXN ! AND JUST HAVE THIS QOOH GOING STRAIGHT TO HEX5ENAL + OH C6H101OOH4-6 = CHX1Q3J 2.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! REDUCTION OF A-FACTOR FOR ABOVE 2 RXNS BY FACTOR OF 20. ! NOT ENOUGH QOOH GOING TO CHAIN BRACNHING ROUTES - HENCE RING OPENING STEP ABOVE MAY BE TOO FAST. ! HX1EN6Q6J = CHX1Q3J 1.0E+07 0.86 5900. ! EJS - 16MAY06: ABOVE MATHEU A-FACTOR REDUCED BY FACTOR OF 20*DEGEN ! C6H101OOH4-6 = CHX1Q3J 1.0E+07 0.86 5900. ! EJS - 16MAY06: ABOVE MATHEU A-FACTOR REDUCED BY FACTOR OF 20*DEGEN CHX1Q3J = CHXYO13 + OH 1.4E+12 0.0 20000. ! RANZI ET AL. RATE FOR QOOH = QO + OH BELOW, BUT EA REDUCED TO 20KCAL ! REDUCTION TO MATCH RCM EXPTS OF LEMAIRE ET AL. ! CHX1Q3J = CHXYO13 + OH 1.4E+12 0.0 23400. ! RATE USED BY RANZI ET AL. FOR QOOH = QO + OH ! PAPER SUBMITTED TO SYMPOSIUM 2006 ! ORIGINAL RATE VER1H: ! CHX1Q3J = CHXYO13 + OH 6.71E+12 0.0 17400. ! TABLE 11 GREEN ET AL. JPCA 107: 4908-4920 (2003); ! ADJUSTED A-FACTORS FOR 2 ROTORS NOT LOST. ! FROM CCC.CCOOH=CCCYCCCO + OH ! CHX1Q3J = CHXYO13 + OH 1.34E+12 0.0 17400. ! EJS - 16MAY06: ABOVE GREEN A-FACTOR REDUCED BY FACTOR OF 5 ! TO IMPROVE REACTIVITY. ABOVE DIDN'T HAVE ENOUGH GOING TO ! BRANCHING + HENCE WAS UNREACTIVE ! DECOMPOSITION OF SUBSEQUENT PROD/RADICALS HEX5ENAL + OH = HX1EN6Q6J 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C=O ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 + CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS C2H3OOH + C4H71-4 = HX1EN6Q6J 1.32E+4 2.48 6130. ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) HEX5ENAL + OH = HX5ENAL1J + H2O 2.0E+6 1.8 1300. ! H ABS BY OH OF H ON C=O ! ANALOGY WITH CH3CHO + OH ! TAYLOR ET AL, PROC. COMB. INST. 26: 497-504 (1996) HEX5ENAL + OH = HX5ENAL4J + H2O 3.17E+06 2.0 -1434. ! RATE RULE FOR SECONDARY ALLYLIC H, HEYBERGER ET AL ! IJCK 34:666-677 (2002) ! HEX5ENAL + OH = HX5ENAL4J + H2O 1.8E+6 2.0 -1133. ! H ABS BY OH FROM CH2 ! IC8 BY CURRAN C&F 129: 253-280 (2002) HEX5ENAL + H = HX5ENAL1J + H2 1.34E+13 0.0 3300. ! H ABS BY OH OF H ON C=O ! ASSUME RATE RULE FOR ALDEHYDIC H FROM NC7_38 LLNL MECH ! CH3CHO + H FROM WHYTOCK ET AL J.CHEM.PHYS 65 (1976) HEX5ENAL + H = HX5ENAL4J + H2 5.02E+04 2.5 -1912. ! RATE RULE FOR SECONDARY ALLYLIC H, HEYBERGER ET AL ! IJCK 34:666-677 (2002) ! HEX5ENAL + H = HX5ENAL4J + H2 1.15E+6 2.49 4124. ! H ABS BY H FROM CH2 ! IC8 BY CURRAN C&F 129: 253-280 (2002) HEX5ENAL + CH3 = HX5ENAL1J + CH4 1.34E+13 0.0 3300. ! H ABS BY CH3 OF H ON C=O ! ASSUME RATE RULE FOR ALDEHYDIC H FROM NC7_38 LLNL MECH HEX5ENAL + CH3 = HX5ENAL4J + CH4 1.00E-01 3.50 4046. ! USED PRIMARY RATE RULE FOR ALLYLIC H, HEYBERGER ET AL ! IJCK 34:666-677 (2002) ! LOWERED EA BY 0.65(BD PRIMARY ALLYLLIC - SECONDARY ALLYLLIC). ! .65 IS FOR CH3 ABS RXNS DEAN&BOZZ COMB. CHEM. OF N2 (1997) ! HEX5ENAL + CH3 = HX5ENAL4J + CH4 5.42E+4 2.26 7287. ! H ABS BY CH3 FROM CH2 ! IC8 BY CURRAN C&F 129: 253-280 (2002) HEX5ENAL + HO2 = HX5ENAL1J + H2O2 2.06E+4 2.5 10205.23 ! H ABS BY HO2 OF H ON C=O ! ANALOGY WITH CH2O + HO2 ! EITENEER & FRENKLACH JPCA 102: 5196-5205 (1998) ! HEX5ENAL + HO2 = HX5ENAL1J + H2O2 4.82E+3 2.6 13910. ! H ABS BY HO2 OF H ON C=O ! ANALOGY WITH CH3CHO + HO2 ! CURRAN ET AL, C3_31 MECH (2004) HEX5ENAL + HO2 = HX5ENAL4J + H2O2 6.80E+03 2.50 10113.8 ! RATE RULE FOR SECONDARY ALLYLIC H, ! SCOTT AND WALKER C&F 129:365\96377 (2002). ! ESTIMATE BASED ON ETHYLBENZENE+HO2 ! HEX5ENAL + HO2 = HX5ENAL4J + H2O2 1.12E+13 0.0 17686. ! H ABS BY HO2 FROM CH2 ! IC8 BY CURRAN C&F 129: 253-280 (2002) CH2CO + C4H71-4 = HX5ENAL1J 1.32E+4 2.48 6130. ! ADDITION OF C2H5 TYPE RADICAL TO C OF C=C ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) C4H6 + CH2CHO = HX5ENAL4J 3.52E+4 2.48 6130. ! ANALOGY WITH C3H6 + CH3 = SC4H9, TABLE 3 FROM H.J. CURRAN ! A FACTOR X 2 FOR 2 POSSIBLE ADDITION SITES ! INT J CHEM KINET 38:250\96275, (2006) C2H3OOH + OH = C2H2OOH + H2O 1.8E+6 2.0 -1133. ! H ABSTRAC BY OH, ANALOGY WITH RATES BY CURRAN ET AL ! TABLE 1, IC8 BY CURRAN C&F 129: 253-280 (2002) C2H3OOH + H = C2H2OOH + H2 1.15E+6 2.49 4124. ! H ABSTRAC BY H, ANALOGY WITH RATES BY CURRAN ET AL ! TABLE 1, IC8 BY CURRAN C&F 129: 253-280 (2002) C2H3OOH + CH3 = C2H2OOH + CH4 5.42E+4 2.26 7287. ! H ABSTRAC BY CH3, ANALOGY WITH RATES BY CURRAN ET AL ! TABLE 1, IC8 BY CURRAN C&F 129: 253-280 (2002) C2H3OOH + HO2 = C2H2OOH + H2O2 1.12E+13 0.0 17686. ! H ABSTRAC BY HO2, ANALOGY WITH RATES BY CURRAN ET AL ! TABLE 1, IC8 BY CURRAN C&F 129: 253-280 (2002) C2H2 + HO2 = C2H2OOH 2.0E+11 0.0 12500. ! ADDITION OF HO2 TO C ! A FACTOR X 2 FOR 2 TERMINAL H'S/ADDITION SITES ! RXN TYPE 20, PAGE 263 H.J. CURRAN C&F 129:253\96280 (2002) C2H4 + BT1EN4Q4J = C6H101OOH4-6 1.32E+4 2.48 6130. ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) AC3H5CHO + OH = BT1EN4Q4J 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C=O ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS CHXYO13 + OH = CHX1*O3J + H2O 3.4E+6 1.90 -1451. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) CHXYO13 + H = CHX1*O3J + H2 1.20E+6 2.4 2583. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) CHXYO13 + CH3 = CHX1*O3J + CH4 1.79E+4 2.33 6147. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) CHXYO13 + HO2 = CHX1*O3J + H2O2 3.0E+4 2.5 12260. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! HO2 + IC4H10, A FACTOR FOR 2 TERTIARY C-H SITES ! NO N AVAILABLE FROM CURRAN DATA, HENCE USE OF WALKER DATA HERE ! TABLE 7, SCOTT AND WALKER C&F 129:365\96377 (2002) HX5ENAL1J = CHX1*O3J 1.0E+08 0.86 5900. ! RING OPENING STEP, BASED ON GREEN'S 1,6 ENDO ADDITION ! ONLY APPROX. AS RING STRAIN MAY BE DIFF DUE TO C=O ! MATHEU ET AL. IJCK 35: 95\96119 (2003) HXEN4AL6J = CHX1*O3J 1.0E+08 0.86 5900. ! RING OPENING STEP, BASED ON GREEN'S 1,6 ENDO ADDITION ! ONLY APPROX. AS RING STRAIN MAY BE DIFF DUE TO C=O ! MATHEU ET AL. IJCK 35: 95\96119 (2003) C2H4 + AC3H5CO = HXEN4AL6J 1.32E+4 2.48 6130. ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) CH2CO + C2H3 = AC3H5CO 2.0E+11 0.0 2010. ! ANALOGY WITH C2H4 + C2H3, WEISSMAN AND BENSON, IJCK (1989) ! BENSON SAYS EA IS LOWER LIMIT ! FOR CHX1Q4J: C6H101OOH5-6 = CHX1Q4J 2.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! REDUCTION OF A-FACTOR FOR ABOVE RXN BY FACTOR OF 20. ! NOT ENOUGH QOOH GOING TO CHAIN BRACNHING ROUTES - HENCE RING OPENING STEP ABOVE MAY BE TOO FAST. ! C6H101OOH5-6 = CHX1Q4J 1.0E+07 0.86 5900. ! EJS - 16MAY06: ABOVE MATHEU A-FACTOR REDUCED BY FACTOR OF 20*DEGEN CHX1Q4J = CHXYO14 + OH 8.6E+12 0.0 18500. ! RANZI ET AL. RATE FOR QOOH = QO + OH BELOW, BUT EA FURTHER REDUCED ! TO 18.5KCAL ! REDUCED TO MATCH RCM EXPTS OF LEMAIRE ET AL. ! CHX1Q4J = CHXYO14 + OH 8.6E+12 0.0 19000. ! RANZI ET AL. RATE FOR QOOH = QO + OH BELOW, BUT EA REDUCED TO 19KCAL ! REDUCED TO MATCH RCM EXPTS OF LEMAIRE ET AL. ! CHX1Q4J = CHXYO14 + OH 8.6E+12 0.0 20700. ! RATE USED BY RANZI ET AL. FOR QOOH = QO + OH ! PAPER SUBMITTED TO SYMPOSIUM 2006 ! ORIGINAL RATE VER1H: ! CHX1Q4J = CHXYO14 + OH 3.31E+12 0.0 13000. ! TABLE 11 GREEN ET AL. JPCA 107: 4908-4920 (2003); ! ADJUSTED A-FACTORS FOR 3 ROTORS NOT LOST. ! ANALOGY FROM MCH MECH WHERE 5-MEM CCCCO RING ACROSS MCH WAS USED ! CHX1Q4J = CHXYO14 + OH 6.62E+11 0.0 13000. ! EJS - 16MAY06: ABOVE GREEN A-FACTOR REDUCED BY FACTOR OF 5 ! TO IMPROVE REACTIVITY. ABOVE DIDN'T HAVE ENOUGH GOING TO ! BRANCHING + HENCE WAS UNREACTIVE ! DECOMPOSITION OF SUBSEQUENT PROD/RADICALS !C6H101-5 + HO2 = C6H101OOH5-6 2.0E+11 0.0 12500. ! ADDITION OF HO2 TO TERMINAL C OF C=C ! A FACTOR X 2 FOR 2 H'S/ADDITION SITES ! RXN TYPE 20, PAGE 263 H.J. CURRAN C&F 129:253\96280 (2002) ! duplicate reaction !!!!C2H3OOH + C4H71-4 = C6H101OOH5-6 1.89E+3 2.67 6850. ! ANALOGY WITH C3H6 + CH3 = IC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) CHXYO14 + OH = CHX1*O4J + H2O 3.4E+6 1.90 -1451. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) CHXYO14 + H = CHX1*O4J + H2 1.20E+6 2.4 2583. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) CHXYO14 + CH3 = CHX1*O4J + CH4 1.79E+4 2.33 6147. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) CHXYO14 + HO2 = CHX1*O4J + H2O2 3.0E+4 2.5 12260. ! H ABS OF TERTIARY-TYPE H, 2 AVAILABLE ! HO2 + IC4H10, A FACTOR FOR 2 TERTIARY C-H SITES ! NO N AVAILABLE FROM CURRAN DATA, HENCE USE OF WALKER DATA HERE ! TABLE 7, SCOTT AND WALKER C&F 129:365\96377 (2002) HX1N5AL6J = CHX1*O4J 1.0E+08 0.86 5900. ! RING OPENING STEP, BASED ON GREEN'S 1,6 ENDO ADDITION ! ONLY APPROX. AS RING STRAIN MAY BE DIFF DUE TO C=O ! MATHEU ET AL. IJCK 35: 95\96119 (2003) CH2CO + C4H71-4 = HX1N5AL6J 1.32E+4 2.48 6130. ! ADDITION OF C2H5 TYPE RADICAL TO C OF C=C ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) ! QOOH + O2 = O2QOOH CHX1Q2J + O2 = CHX1Q2QJ 3.00E+12 0.0 0.0 ! ANALOGY WITH MCH_VER1R.MECH BY PITZ ET AL SUBMITTED ! TO 31ST SYMPOSIUM (AUG 2006) CHX1Q3J + O2 = CHX1Q3QJ 3.00E+12 0.0 0.0 ! ANALOGY WITH MCH_VER1R.MECH BY PITZ ET AL SUBMITTED ! TO 31ST SYMPOSIUM (AUG 2006) CHX1Q4J + O2 = CHX1Q4QJ 3.00E+12 0.0 0.0 ! ANALOGY WITH MCH_VER1R.MECH BY PITZ ET AL SUBMITTED ! TO 31ST SYMPOSIUM (AUG 2006) ! O2QOOH = KETOHYROPEROXIDE + OH ! CHX1Q2QJ = CHX1*O2Q + OH 2.0E+11 0.0 26850. ! 5-MEMBERED RING, SECONDARY TYPE H ! RECOMMENDED RATE FROM CURRAN ET AL ! C&F 129:253\96280 (2002) CHX1Q2QJ = CHX1*O2Q + OH 6.17E+10 0.0 24495.3 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 5 MEM SEC C-H, A-FACTOR X 0.6,(HANDFORD & WALKER) ! EA +0.6 KCAL - 3KCAL FOR WEAK C-H ! CHX1Q3QJ = CHX1*O3Q + OH 2.5E+10 0.0 20850. ! 6-MEMBERED RING, SECONDARY TYPE H ABS ! RECOMMENDED RATE FROM CURRAN ET AL ! C&F 129:253\96280 (2002) CHX1Q3QJ = CHX1*O3Q + OH 4.64E+10 0.0 21076.6 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 6 MEM SEC C-H, A-FACTOR X 3.72,(HANDFORD & WALKER) ! EA +3.23 KCAL - 3KCAL FOR WEAK C-H ! CHX1Q4QJ = CHX1*O4Q + OH 3.13E+9 0.0 19050. ! 7-MEMBERED RING, SECONDARY TYPE H ABS ! RECOMMENDED RATE FROM CURRAN ET AL ! C&F 129:253\96280 (2002) CHX1Q4QJ = CHX1*O4Q + OH 5.41E+09 0.0 21355.9 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 7 MEM SEC C-H, A-FACTOR X 3.5,(HANDFORD & WALKER) ! EA +5.3 KCAL - 3KCAL FOR WEAK C-H ! DECOMPOSITION OF THE KETOHYDROPEROXIDES ! CHX1*O2OJ + OH = CHX1*O2Q 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS ! CHX1*O2OJ + OH = CHX1*O2Q 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) CHX1*O2Q = CHX1*O2OJ + OH 1.5E+16 0.0 42000. ! RXN TYPE 24 CARBONYLHYDROPEROXIDE DECOMPOSITION ! CURRAN IC8, C&F 129:253\96280 (2002) HX16AL1J = CHX1*O2OJ 1.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! RING OPENING STEP. CH2CO + C3H6CHO-1 = HX16AL1J 1.32E+4 2.48 6130. ! ADDITION OF C2H5 TYPE RADICAL TO C OF C=C ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) HX12AL6J = CHX1*O2OJ 1.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! RING OPENING STEP. C2H4 + BUT12AL4J = HX12AL6J 1.32E+4 2.48 6130. ! ADDITION OF CH3 TYPE RAD TO C=C ! ANALOGY WITH RXN C2H4 + C2H5 = PC4H9, TABLE 3 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) C2H4 + HCOCJ*O = BUT12AL4J 1.32E+4 2.48 6130. ! ADDITION OF '.C=O' TYPE RADICAL TO C=C ! ANALOGY WITH C2H4 + C2H5 = PC4H9 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) ! CHX1*O3OJ + OH = CHX1*O3Q 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS ! CHX1*O3OJ + OH = CHX1*O3Q 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) CHX1*O3Q = CHX1*O3OJ + OH 1.5E+16 0.0 42000. ! RXN TYPE 24 CARBONYLHYDROPEROXIDE DECOMPOSITION ! CURRAN IC8, C&F 129:253\96280 (2002) HX13AL6J = CHX1*O3OJ 1.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! RING OPENING STEP. C2H4 + BUT13AL4J = HX13AL6J 1.32E+4 2.48 6130. ! ADDITION OF CH3 TYPE RAD TO C=C ! ANALOGY WITH RXN C2H4 + C2H5 = PC4H9, TABLE 3 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) CH2CO + CH2CHO = BUT13AL4J 1.76E+4 2.48 6130. ! ADDITION OF "CH3" TO INTERNAL C IN KETENE (C=C=O) ! ANALOGY OF C2H4 + CH3 = PC4H9, TABLE 3 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) HX15AL6J = CHX1*O3OJ 1.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! RING OPENING STEP. CH2CO + C3H6CHO-1 = HX15AL6J 1.32E+4 2.48 6130. ! ADDITION OF C2H5 TO INTERNAL C OF C=C=O ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) ! CHX1*O4OJ + OH = CHX1*O4Q 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS ! CHX1*O4OJ + OH = CHX1*O4Q 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) CHX1*O4Q = CHX1*O4OJ + OH 1.5E+16 0.0 42000. ! RXN TYPE 24 CARBONYLHYDROPEROXIDE DECOMPOSITION ! CURRAN IC8, C&F 129:253\96280 (2002) HX14AL6J = CHX1*O4OJ 1.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! RING OPENING STEP. C2H4 + BT14AL1J = HX14AL6J 1.32E+4 2.48 6130. ! ADDITION OF '.C=O' TYPE RADICAL TO C=C ! ANALOGY WITH C2H4 + C2H5 = PC4H9 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) CH2CO + CH2CHO = BT14AL1J 1.32E+4 2.48 6130. ! ADDITION OF CH3 TO C=C ! ANALOGY WITH RXN C2H4 + C2H5 = PC4H9, TABLE 3 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) ! O2QOOH = ALTERNATIVE ISOMERISATIONS ! CHX1Q2QJ = CHX1Q2Q3J 2.0E+11 0.0 26850. ! ISOMERIZATION VIA 5 MEMBER RING, SECONDARY H ! CURRAN ET AL, C&F 129:253\96280 (2002) ! CHX1Q2QJ = CHX1Q2Q3J 6.17E+10 0.0 24495.3 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 5 MEM SEC H, A-FACTOR X 0.6,(HANDFORD & WALKER) ! EA +0.6 KCAL - 3KCAL FOR WEAK C-H CHX1Q2QJ = CHX1Q2Q3J 1.23E+11 0.0 24495.3 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 5 MEM SEC H, A-FACTOR *2 FOR DEGENERACY ! A-FACTOR X 0.6,(HANDFORD & WALKER) ! EA +0.6 KCAL - 3KCAL FOR WEAK C-H DUPLICATE ! CHX1Q2QJ = CHX1Q2Q4J 2.5E+10 0.0 20850. ! ISOMERIZATION VIA 6 MEMBER RING, SECONDARY H ! CURRAN ET AL, C&F 129:253\96280 (2002) ! CHX1Q2QJ = CHX1Q2Q4J 4.64E+10 0.0 21076.6 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 6 MEM SEC H, A-FACTOR X 3.72,(HANDFORD & WALKER) ! EA +3.23 KCAL - 3KCAL FOR WEAK C-H CHX1Q2QJ = CHX1Q2Q4J 9.28E+10 0.0 21076.6 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 6 MEM SEC H, A-FACTOR *2 FOR DEGENERACY ! A-FACTOR X 3.72,(HANDFORD & WALKER) ! EA +3.23 KCAL - 3KCAL FOR WEAK C-H DUPLICATE ! CHX1Q2QJ = CHX1Q2Q4J 3.13E+9 0.0 19050. ! ISOMERIZATION VIA 7 MEMBER RING, SECONDARY H ! CURRAN ET AL, C&F 129:253\96280 (2002) ! CHX1Q2QJ = CHX1Q2Q4J 5.41E+09 0.0 21355.9 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 7 MEM SEC H, A-FACTOR X 3.5,(HANDFORD & WALKER) ! EA +5.3 KCAL - 3KCAL FOR WEAK C-H CHX1Q2QJ = CHX1Q2Q4J 1.08E+10 0.0 21355.9 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 7 MEM SEC H, A-FACTOR *2 FOR DEGENERACY ! A-FACTOR X 3.5,(HANDFORD & WALKER) ! EA +5.3 KCAL - 3KCAL FOR WEAK C-H DUPLICATE ! CHX1Q2QJ = CHX1Q2Q3J 2.5E+10 0.0 20850. ! ISOMERIZATION VIA 6 MEMBER RING, SECONDARY H ! CURRAN ET AL, C&F 129:253\96280 (2002) ! CHX1Q2QJ = CHX1Q2Q3J 4.64E+10 0.0 21076.6 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 6 MEM SEC H, A-FACTOR X 3.72,(HANDFORD & WALKER) ! EA +3.23 KCAL - 3KCAL FOR WEAK C-H CHX1Q2QJ = CHX1Q2Q3J 9.28E+10 0.0 21076.6 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 6 MEM SEC H, A-FACTOR *2 FOR DEGENERACY ! A-FACTOR X 3.72,(HANDFORD & WALKER) ! EA +3.23 KCAL - 3KCAL FOR WEAK C-H DUPLICATE ! CHX1Q3QJ = CHX1Q3Q4J 2.0E+11 0.0 26850. ! ISOMERIZATION VIA 5 MEMBER RING, SECONDARY H ! CURRAN ET AL, C&F 129:253\96280 (2002) ! CHX1Q3QJ = CHX1Q3Q4J 6.17E+10 0.0 24495.3 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 5 MEM SEC H, A-FACTOR X 0.6,(HANDFORD & WALKER) ! EA +0.6 KCAL - 3KCAL FOR WEAK C-H CHX1Q3QJ = CHX1Q3Q4J 1.23E+11 0.0 24495.3 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 5 MEM SEC H, A-FACTOR *2 FOR DEGENERACY ! A-FACTOR X 0.6,(HANDFORD & WALKER) ! EA +0.6 KCAL - 3KCAL FOR WEAK C-H DUPLICATE ! CHX1Q3QJ = CHX1Q3Q2J 2.0E+11 0.0 26850. ! ISOMERIZATION VIA 5 MEMBER RING, SECONDARY H ! CURRAN ET AL, C&F 129:253\96280 (2002) ! CHX1Q3QJ = CHX1Q3Q2J 6.17E+10 0.0 24495.3 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 5 MEM SEC H, A-FACTOR X 0.6,(HANDFORD & WALKER) ! EA +0.6 KCAL - 3KCAL FOR WEAK C-H CHX1Q3QJ = CHX1Q3Q2J 1.23E+11 0.0 24495.3 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 5 MEM SEC H, A-FACTOR *2 FOR DEGENERACY ! A-FACTOR X 0.6,(HANDFORD & WALKER) ! EA +0.6 KCAL - 3KCAL FOR WEAK C-H ! CHX1Q3QJ = CHX1Q3Q5J 2.5E+10 0.0 20850. ! ISOMERIZATION VIA 6 MEMBER RING, SECONDARY H ! CURRAN ET AL, C&F 129:253\96280 (2002) ! CHX1Q3QJ = CHX1Q3Q5J 4.64E+10 0.0 21076.6 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 6 MEM SEC H, A-FACTOR X 3.72,(HANDFORD & WALKER) ! EA +3.23 KCAL - 3KCAL FOR WEAK C-H CHX1Q3QJ = CHX1Q3Q5J 9.28E+10 0.0 21076.6 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 6 MEM SEC H, A-FACTOR *2 FOR DEGENERACY ! A-FACTOR X 3.72,(HANDFORD & WALKER) ! EA +3.23 KCAL - 3KCAL FOR WEAK C-H ! CHX1Q3QJ = CHX1Q3Q4J 3.13E+9 0.0 19050. ! ISOMERIZATION VIA 7 MEMBER RING, SECONDARY H ! CURRAN ET AL, C&F 129:253\96280 (2002) ! CHX1Q3QJ = CHX1Q3Q4J 5.41E+09 0.0 21355.9 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 7 MEM SEC H, A-FACTOR X 3.5,(HANDFORD & WALKER) ! EA +5.3 KCAL - 3KCAL FOR WEAK C-H CHX1Q3QJ = CHX1Q3Q4J 1.08E+10 0.0 21355.9 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 7 MEM SEC H, A-FACTOR *2 FOR DEGENERACY ! A-FACTOR X 3.5,(HANDFORD & WALKER) ! EA +5.3 KCAL - 3KCAL FOR WEAK C-H DUPLICATE ! CHX1Q4QJ = CHX1Q4Q2J 2.5E+10 0.0 20850. ! ISOMERIZATION VIA 6 MEMBER RING, SECONDARY H ! CURRAN ET AL, C&F 129:253\96280 (2002) ! CHX1Q4QJ = CHX1Q4Q2J 4.64E+10 0.0 21076.6 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 6 MEM SEC C-H, A-FACTOR X 3.72,(HANDFORD & WALKER) ! EA +3.23 KCAL - 3KCAL FOR WEAK C-H CHX1Q4QJ = CHX1Q4Q2J 1.86E+11 0.0 21076.6 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 6 MEM SEC H, A-FACTOR *4 FOR DEGENERACY ! A-FACTOR X 3.72,(HANDFORD & WALKER) ! EA +3.23 KCAL - 3KCAL FOR WEAK C-H DUPLICATE ! CHX1Q4QJ = CHX1Q4Q2J 2.0E+11 0.0 26850. ! ISOMERIZATION VIA 5 MEMBER RING, SECONDARY H ! CURRAN ET AL, C&F 129:253\96280 (2002) ! CHX1Q4QJ = CHX1Q4Q2J 6.17E+10 0.0 24495.3 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 5 MEM SEC C-H, A-FACTOR X 0.6,(HANDFORD & WALKER) ! EA +0.6 KCAL - 3KCAL FOR WEAK C-H CHX1Q4QJ = CHX1Q4Q2J 2.47E+11 0.0 24495.3 ! CURRAN IC8, C&F 129:253\96280 (2002) ! 5 MEM SEC C-H, A-FACTOR *4 FOR DEGENERACY ! A-FACTOR X 0.6,(HANDFORD & WALKER) ! EA +0.6 KCAL - 3KCAL FOR WEAK C-H DUPLICATE ! DECOMPOSITION OF O2QOOH ALTERNATIVES ! CHX1Q2Q3J CYHX1EN3Q + HO2 = CHX1Q2Q3J 8.0E+10 0.0 6000. ! ADDITION OF HO2 TO CH (DOUBLE BOND) IN CYC6 RING ! AVERAGE VALUE FROM MCH_VER1R.MECH WHICH WAS CVN ESTIMATE FOR HO2 ! ADDITION TO DOUBLE BOND ! CYHX1N3OJ + OH = CYHX1EN3Q 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS CYHX1N3OJ + OH = CYHX1EN3Q 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) ! CYHX1EN3Q = CYHX1N3OJ + OH 1.5E+16 0.0 42000. ! RXN TYPE 24 CARBONYLHYDROPEROXIDE DECOMPOSITION ! CURRAN IC8, C&F 129:253\96280 (2002) HX2N1AL6J = CYHX1N3OJ 1.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION (NO EXO RATE) ! RING OPENING STEP. C2H4 + C2H3CHCHO = HX2N1AL6J 8.5E+10 0.0 11300. ! ADD. OF ALLYLP TYPE RAD TO TERMINAL C OF C=C ! ANALOGY WITH ADDITION OF ALLYLIC RAD TO TERMINAL C IN C=C-C ! SUMATHI CBS-Q, CITED IN MATHEU ET AL. IJCK 35: 95-110 (2003) HXEN6AL1J = CYHX1N3OJ 1.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION (NO EXO RATE) ! RING OPENING STEP. C2H2 + C3H6CHO-1 = HXEN6AL1J 7.77E6 1.41 7755. ! ADDITION OF CH3 TO C2H2 ! ANALOGY WITH C2H2+CH3 KISLITSYN, SLAGLE & KNYAZEV, 29TH SYMP (2002) HX1N1Q6AL + OH = CHX1Q2Q3J 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C=O ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS ! HX1NOJ6AL + OH = HX1N1Q6AL 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS HX1NOJ6AL + OH = HX1N1Q6AL 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) ! HX1N1Q6AL = HX1NOJ6AL + OH 1.5E+16 0.0 42000. ! RXN TYPE 24 CARBONYLHYDROPEROXIDE DECOMPOSITION ! CURRAN IC8, C&F 129:253\96280 (2002) C2H3CHO + CH2CH2CHO = HX1NOJ6AL 1.32E+4 2.48 6130. ! ADDITION OF CH3 TO C=C ! ANALOGY WITH RXN C2H4 + C2H5 = PC4H9, TABLE 3 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) ! CHX1Q2Q4J HEX15EN3Q + HO2 = CHX1Q2Q4J 8.0E+10 0.0 6000. ! ADDITION OF HO2 TO INTERNAL C OF C-C=C ! AVERAGE VALUE FROM MCH_VER1R.MECH WHICH WAS CVN ESTIMATE FOR HO2 ! ADDITION TO DOUBLE BOND (NOTHING SPECIFIC FOR HO2 ADD TO INTERNAL C=C) ! HX15EN3OJ + OH = HEX15EN3Q 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS HX15EN3OJ + OH = HEX15EN3Q 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) ! HEX15EN3Q = HX15EN3OJ + OH 1.5E+16 0.0 42000. ! RXN TYPE 24 CARBONYLHYDROPEROXIDE DECOMPOSITION ! CURRAN IC8, C&F 129:253\96280 (2002) AC3H5CHO + C2H3 = HX15EN3OJ 3.39E+8 0.0 2490. ! ADDITION OF VINYL RADICAL TO C OF C=O ! ANALOGY WITH THE RXN CH2O + C2H3 = CH2=CHCH2O ! FROM NIST DATABASE, RADOM ET AL ! CAN J. CHEM 81: 431-442 (2003) C2H3CHO + C3H5-A = HX15EN3OJ 1.0E+11 0.0 11900. ! ADDITION OF ALLYLIC RAD (A, PRIMARY POSITION) TO C OF C=O ! BASED ON ANALOGY WITH C4H7O1-4 = CH2O +C3H5-A ! USED REVERSE RATE OF THIS, OBTAINED IN MCH_VER1R.MECH ! PITZ ET AL SUBMITTED TO 31ST SYMPOSIUM (AUG 2006) ! ANALOGY WITH CH2O + NC3H7 = PC4H9O, TABLE XII ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) HX1N5Q6AL + OH = CHX1Q2Q4J 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C=O ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS ! H1N5OJ6AL + OH = HX1N5Q6AL 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS H1N5OJ6AL + OH = HX1N5Q6AL 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) ! HX1N5Q6AL = H1N5OJ6AL + OH 1.5E+16 0.0 42000. ! RXN TYPE 24 CARBONYLHYDROPEROXIDE DECOMPOSITION ! CURRAN IC8, C&F 129:253\96280 (2002) C4H7CHO1-4 + HCO = H1N5OJ6AL 1.32E+4 2.48 6130. ! ADDITION OF HCO TO C OF C=O ! ANALOGY WITH C2H4 + C2H5 = PC4H9 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) HCOHCO + C4H71-4 = H1N5OJ6AL 5.0E+10 0.0 3457. ! ADDITION OF CH3 TO C OF C=O ! ANALOGY WITH CH2O + NC3H7 = PC4H9O, TABLE XII ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) ! WJP: DUP RXNS WITH TOLUENE MECH: !HCOHCO + H = HCOCJ*O + H2 6.02E+5 2.40 2583. ! ABSTRACTION OF TERTIARY H BY H ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) !HCOHCO + OH = HCOCJ*O + H2O 1.70E+6 1.90 -1451. ! ABSTRACTION OF TERTIARY H BY OH ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) HCOHCO + CH3 = HCOCJ*O + CH4 8.96E+3 2.33 6147. ! ABSTRACTION OF TERTIARY H BY CH3 ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) HCOHCO + HO2 = HCOCJ*O + H2O2 2.80E+12 0.0 16013. ! ABSTRACTION OF TERTIARY H BY HO2 ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) ! DUPLICATE WITH TOLUENE MECH: ! CO + HCO = HCOCJ*O 1.5E+11 0.0 4810. ! ANALOGY WITH C2H5 + CO = C2H5CO, ADDITION OF C2H5 TO C SIDE OF CO ! NIST DATABASE, BUT ALSO USED IN MCH MECHANISM ! TSANG & HAMPSON (METHANE REVIEW) J.PHYS.CHEM REF DATA 1986 ! REV/ 3.52E+19 -2.003 3056.34 !TRANGE(K) = [ 300 - 5000] ; S= 4.4E-02 FROM CHEMREV, MCH V8A: ! CHOCO2J + OH = HCOCJ*O + HO2 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS CHOCO2J + OH = HCOCJ*O + HO2 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) CO2 + HCO = CHOCO2J 4.76E+7 1.54 34700. ! ADDITION OF C (OF HCO RADICAL) TO C OF CO2 ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! HOWEVER THE CH3 IS ADDING TO THE O OF CO2 - ASSUME ADDING TO C WILL SIMILAR RATE ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS ! CHX1Q3Q4J CYHX1EN4Q + HO2 = CHX1Q3Q4J 8.0E+10 0.0 6000. ! ADDITION OF HO2 TO INTERNAL C OF C-C=C ! AVERAGE VALUE FROM MCH_VER1R.MECH WHICH WAS CVN ESTIMATE FOR HO2 ! ADDITION TO DOUBLE BOND (NOTHING SPECIFIC FOR HO2 ADD TO INTERNAL C=C) ! CYHX1N4OJ + OH = CYHX1EN4Q 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS CYHX1N4OJ + OH = CYHX1EN4Q 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) ! CYHX1EN4Q = CYHX1N4OJ + OH 1.5E+16 0.0 42000. ! RXN TYPE 24 CARBONYLHYDROPEROXIDE DECOMPOSITION ! CURRAN IC8, C&F 129:253\96280 (2002) C4H6 + CH2CHO = CYHX1N4OJ 1.32E+4 2.48 6130. ! ADDITION OF "CH3" TO C=C ! ANALOGY WITH RXN C2H4 + C2H5 = PC4H9, TABLE 3 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) C2H4 + AC3H4CHO1 = CYHX1N4OJ 2.00E+11 0.0 2010.0 ! ADDITION OF VINYL RAD TO TERMINAL C OF C=C ! ANALOGY WITH C2H4+C2H3 FROM WEISSMAN AND BENSON IJCK (1989), ! BENSON SAYS EA IS LOWER LIMIT C2H2 + CH2CHO = AC3H4CHO1 7.77E6 1.41 7755. ! ADDITION OF CH3 TO C2H2 ! ANALOGY WITH C2H2+CH3 KISLITSYN, SLAGLE & KNYAZEV, 29TH SYMP (2002) HEX15EN3Q + HO2 = CHX1Q3Q4J 8.0E+10 0.0 6000. ! ADDITION OF HO2 TO INTERNAL C OF C-C=C ! AVERAGE VALUE FROM MCH_VER1R.MECH WHICH WAS CVN ESTIMATE FOR HO2 ! ADDITION TO DOUBLE BOND (NOTHING SPECIFIC FOR HO2 ADD TO INTERNAL C=C) HEX15EN1Q + HO2 = CHX1Q3Q4J 8.0E+10 0.0 6000. ! ADDITION OF HO2 TO INTERNAL C OF C-C=C ! AVERAGE VALUE FROM MCH_VER1R.MECH WHICH WAS CVN ESTIMATE FOR HO2 ! ADDITION TO DOUBLE BOND (NOTHING SPECIFIC FOR HO2 ADD TO INTERNAL C=C) ! HX15EN1OJ + OH = HEX15EN1Q 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS HX15EN1OJ + OH = HEX15EN1Q 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) ! HEX15EN1Q = HX15EN1OJ + OH 1.5E+16 0.0 42000. ! RXN TYPE 24 CARBONYLHYDROPEROXIDE DECOMPOSITION ! CURRAN IC8, C&F 129:253\96280 (2002) C2H3CHO + C3H5-A = HX15EN1OJ 8.5E+10 0.0 11300. ! ADDITION OF ALLYLIC RAD TO TERMINAL C IN C=C-C ! SUMATHI CBS-Q, CITED IN MATHEU ET AL. IJCK 35: 95-110 (2003) ! CHX1Q3Q2J CYHX1EN3Q + HO2 = CHX1Q3Q2J 8.0E+10 0.0 6000. ! ADDITION OF HO2 TO INTERNAL C OF C-C=C ! AVERAGE VALUE FROM MCH_VER1R.MECH WHICH WAS CVN ESTIMATE FOR HO2 ! ADDITION TO DOUBLE BOND (NOTHING SPECIFIC FOR HO2 ADD TO INTERNAL C=C) ! CHX1Q3Q5J HX1N4Q6AL + OH = CHX1Q3Q5J 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C=O ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS ! H1N4OJ6AL + OH = HX1N4Q6AL 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS H1N4OJ6AL + OH = HX1N4Q6AL 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) ! HX1N4Q6AL = H1N4OJ6AL + OH 1.5E+16 0.0 42000. ! RXN TYPE 24 CARBONYLHYDROPEROXIDE DECOMPOSITION ! CURRAN IC8, C&F 129:253\96280 (2002) AC3H5CHO + CH2CHO = H1N4OJ6AL 1.0E+11 0.0 3496. ! ADDITION OF CH3 TO C OF C=O ! ANALOGY WITH CH2O + C2H5 = NC3H7O, TABLE XII ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) PRO13DIAL + C3H5-A = H1N4OJ6AL 1.0E+11 0.0 11900. ! ADDITION OF ALLYLIC RAD (A, PRIMARY POSITION) TO C OF C=O ! BASED ON ANALOGY WITH C4H7O1-4 = CH2O +C3H5-A ! USED REVERSE RATE OF THIS, OBTAINED IN MCH_VER1R.MECH ! PITZ ET AL SUBMITTED TO 31ST SYMPOSIUM (AUG 2006) PRO13DIAL + H = PRO13AL1J + H2 1.34E+13 0.0 3300. ! H ABS BY OH OF H ON C=O ! ASSUME RATE RULE FOR ALDEHYDIC H FROM NC7_38 LLNL MECH ! CH3CHO + H FROM WHYTOCK ET AL J.CHEM.PHYS 65 (1976) ! PRO13DIAL + H = PRO13AL1J + H2 6.02E+5 2.40 2583. ! ABSTRACTION OF TERTIARY H BY H ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) PRO13DIAL + OH = PRO13AL1J + H2O 2.0E+6 1.8 1300. ! H ABS BY OH OF H ON C=O ! ANALOGY WITH CH3CHO + OH ! TAYLOR ET AL, PROC. COMB. INST. 26: 497-504 (1996) ! PRO13DIAL + OH = PRO13AL1J + H2O 1.70E+6 1.9 -1451. ! ABSTRACTION OF TERTIARY H BY OH ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) PRO13DIAL + CH3 = PRO13AL1J + CH4 1.34E+13 0.0 3300. ! H ABS BY CH3 OF H ON C=O ! ASSUME RATE RULE FOR ALDEHYDIC H FROM NC7_38 LLNL MECH ! PRO13DIAL + CH3 = PRO13AL1J + CH4 8.96E+3 2.33 6147. ! ABSTRACTION OF TERTIARY H BY CH3 ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) PRO13DIAL + HO2 = PRO13AL1J + H2O2 2.06E+4 2.5 10205.23 ! H ABS BY HO2 OF H ON C=O ! ANALOGY WITH CH2O + HO2 ! EITENEER & FRENKLACH JPCA 102: 5196-5205 (1998) ! PRO13DIAL + HO2 = PRO13AL1J + H2O2 4.82E+3 2.6 13910. ! H ABS BY HO2 OF H ON C=O ! ANALOGY WITH CH3CHO + HO2 ! CURRAN ET AL, C3_31 MECH (2004) ! PRO13DIAL + HO2 = PRO13AL1J + H2O2 2.80E+12 0.0 16013. ! ABSTRACTION OF TERTIARY H BY HO2 ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) CH2CO + HCO = PRO13AL1J 1.32E+4 2.48 6130. ! ADDITION OF "HCO" TO C OF C=C ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) ! CHX1Q4Q2J CYHX1EN4Q + HO2 = CHX1Q4Q2J 8.0E+10 0.0 6000. ! ADDITION OF HO2 TO INTERNAL C OF C-C=C ! AVERAGE VALUE FROM MCH_VER1R.MECH WHICH WAS CVN ESTIMATE FOR HO2 ! ADDITION TO DOUBLE BOND (NOTHING SPECIFIC FOR HO2 ADD TO INTERNAL C=C) HX1N3Q6AL + OH = CHX1Q4Q2J 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C=O ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS ! H1N3OJ6AL + OH = HX1N3Q6AL 4.76E+7 1.54 34700. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH THE REVERSE RATE OF RXN CH3OCO = CH3 +CO2 ! THE CH3 IS ADDING TO ONE OF O OF CO2 (CORRECT SIDE FOR OUR RXN) ! GLAUDE 2003, CBSQ + ISODESMIC + ROTORS H1N3OJ6AL + OH = HX1N3Q6AL 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) ! HX1N3Q6AL = H1N3OJ6AL + OH 1.5E+16 0.0 42000. ! RXN TYPE 24 CARBONYLHYDROPEROXIDE DECOMPOSITION ! CURRAN IC8, C&F 129:253\96280 (2002) BUT14DIAL + C2H3 = H1N3OJ6AL 3.39E+8 0.0 2490. ! ADDITION OF VINYL RADICAL TO C OF C=O ! ANALOGY WITH THE RXN CH2O + C2H3 = CH2=CHCH2O ! FROM NIST DATABASE, RADOM ET AL ! CAN J. CHEM 81: 431-442 (2003) BUT14DIAL + H = BT14AL1J + H2 1.2E+6 2.40 2583. ! ABSTRACTION OF TERTIARY TYPE H BY H ! A FACTOR X2, SYMMETRICAL MOLECULE, 2X H AVAILABLE FOR ABS ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) BUT14DIAL + OH = BT14AL1J + H2O 3.4E+6 1.90 -1451. ! ABSTRACTION OF TERTIARY TYPE H BY OH ! A FACTOR X2, SYMMETRICAL MOLECULE, 2X H AVAILABLE FOR ABS ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) BUT14DIAL + CH3 = BT14AL1J + CH4 1.79E+4 2.33 6147. ! ABSTRACTION OF TERTIARY TYPE H BY CH3 ! A FACTOR X2, SYMMETRICAL MOLECULE, 2X H AVAILABLE FOR ABS ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) BUT14DIAL + HO2 = BT14AL1J + H2O2 5.6E+12 0.0 16013. ! ABSTRACTION OF TERTIARY TYPE H BY HO2 ! A FACTOR X2, SYMMETRICAL MOLECULE, 2X H AVAILABLE FOR ABS ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) C2H3CHO + CH2CH2CHO = H1N3OJ6AL 5.0E+10 0.0 3457. ! ADDITION OF CH3 TO C OF C=O ! ANALOGY WITH CH2O + NC3H7 = PC4H9O, TABLE XII ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) ! HEX1EN3Q + HO2 = CHX1Q4Q2J 8.0E+10 0.0 6000. ! ADDITION OF HO2 TO INTERNAL C OF C-C=C ! AVERAGE VALUE FROM MCH_VER1R.MECH WHICH WAS CVN ESTIMATE FOR HO2 ! ADDITION TO DOUBLE BOND (NOTHING SPECIFIC FOR HO2 ADD TO INTERNAL C=C) ! HEX1EN3Q + H = HX1EN3Q6J + H2 7.34E+5 2.77 8147. ! PRIMARY H ABS BY H ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) ! HEX1EN3Q + OH = HX1EN3Q6J + H2O 2.63E+7 1.80 278. ! PRIMARY H ABS BY OH ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) ! HEX1EN3Q + CH3 = HX1EN3Q6J + CH4 4.26E-14 8.06 4154. ! PRIMARY H ABS BY CH3 ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) ! HEX1EN3Q + HO2 = HX1EN3Q6J + H2O2 2.52E+13 0.0 20435. ! PRIMARY H ABS BY HO2 ! TABLE 1, H.J. CURRAN C&F 129:253\96280 (2002) ! C2H4 + BT1EN3Q4J = HX1EN3Q6J 1.32E+4 2.48 6130. ! ADDITION OF CH3 TO C=C ! ANALOGY WITH RXN C2H4 + C2H5 = PC4H9, TABLE 3 ! H.J. CURRAN, INT J CHEM KINET 38:250\96275, (2006) ! C2H3OOH + C2H3 = BT1EN3Q4J 2.00E+11 0.0 2010.0 ! ADDITION OF VINYL RAD TO INTERNAL C OF C=C ! ANALOGY WITH C2H4+C2H3 FROM WEISSMAN AND BENSON IJCK (1989), ! BENSON SAYS EA IS LOWER LIMIT ! C4H6 + HO2 = BT1EN3Q4J 1.6E+11 0.0 6000. ! ADDITION OF HO2 TO INTERNAL C OF C-C=C ! AVERAGE VALUE FROM MCH_VER1R.MECH WHICH WAS CVN ESTIMATE FOR HO2 ! ADDITION TO DOUBLE BOND (NOTHING SPECIFIC FOR HO2 ADD TO INTERNAL C=C) ! A FACTOR X 2 FOR 2 POSSIBLE ADDITION SITES - 1,3-BUTADIENE ! @-@-@-@-@-@-@ CHX HIGH TEMP CHEMISTRY BEGINS HERE @-@-@-@-@-@ ! MOLECULAR ELIMINATION ! INITIATION RXNS CHX = C2H4 + C2H4 + C2H4 4.00E+12 0. 57400. ! ASSUME ANALOGOUS TO RXN OF 1-HEXENE = PROPENE+PROPENE ! TSANG IJCK 20 (1978) THERMAL STABILITY OF CYCLOHEXANE AND 1-HEXENE CHX = C3H6 + C3H6 4.00E+12 0. 57400. ! TSANG IJCK 20 (1978) THERMAL STABILITY OF CYCLOHEXANE AND 1-HEXENE ! CHX BOND BREAKING ! INITIATION RXNS CHX = C6H12-1 5.01E16 0 8.82E4 ! FROM MCH. THEIR REF SAYS !CALCULATED ! USING THIS VALUE HERE SINCE THE SAME IS APPLIED IN MCH ! WHEN HAVE DIRADICAL RECOMBINING TO RING STRUCTURE CHXRAD + H = CHX 6.63E+14 -0.57 0. ! EJS JULY 07 : SAME AS IN MCH - HENRYS VALUE FOR RADICAL RECOMBINATION ! CHXRAD + H = CHX 1.00E+14 0. 0.0 ! ADDITION OF H TO RADICAL SITE OF CHXRAD ! CONSIDER AS "RADICAL-RADICAL" RECOMBINATION ! TSANG, W., PROPENE, J PHYS. CHEM. REF. DATA, 20, P. 221-273 (1991) ! CHX + O2 ! INITIATION RXN CHX + O2 = CHXRAD + HO2 1.20E+14 0. 49640. ! EJS JULY 07: 2O H ATOM ABS BY O2 AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! CHX + O2 = CHXRAD + HO2 1.68E+14 0. 48210. ! CURRAN ET AL IC8 C&F 129:253\96280 (2002) ! DEGEN = 12, THEREFORE A FACTOR TIMES 12 ! H-ATOM ABSTRACTION CHX + H = CHXRAD + H2 7.80E+06 2.4 4471. ! EJS JULY 07: 2O H ATOM ABS BY H AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! CHX + H = CHXRAD + H2 6.89E+06 2.49 4124. ! SEC H ATOM ABS BY H ! CURRAN ET AL IC8 C&F 129:253\96280 (2002) ! RATE PER H ATOM, DEGEN = 12 CHX + CH3 = CHXRAD + CH4 9.06E+00 3.46 5481. ! EJS JULY 07: 2O H ATOM ABS BY CH3 AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! CHX + CH3 = CHXRAD + CH4 3.25E+05 2.26 7287. ! SEC H ATOM ABS BY CH3 ! CURRAN ET AL IC8 C&F 129:253\96280 (2002) ! RATE PER H ATOM, DEGEN = 12 ! CHX + HO2 = CHXRAD + H2O2 1.47E+05 2.5 14862.76 ! SEC H ATOM ABS BY HO2 ! TABLE 7 SCOTT AND WALKER, C&F 129:365\96377 (2002) ! RATE PER C-H SITE, TIMES 6 CHX + HO2 = CHXRAD + H2O2 1.12E+05 2.5 14147.44 ! REACTION OF HO2 RADICALS WITH SECONDARY C-H BONDS. ! HANDFORD-STYRING AND WALKER, PCCP 3:2043-2052 (2001) ! CHX SPECIFIC RATE CHX + OH = CHXRAD + H2O 2.81E+08 1.61 -35. !EJS JULY 07: 2O H ATOM ABS BY OH AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! CHX + OH = CHXRAD + H2O 1.08E+07 2. -1133. ! SEC H ATOM ABS BY OH ! CURRAN ET AL IC8 C&F 129:253\96280 (2002) ! RATE PER H ATOM, DEGEN = 12 ! WJP: COULD INCREASE RATE CONSTANT BY 20% TO AGREE WITH SIVARAMKRISHNAN 2009 AT HIGH T CHX + CH3O = CHXRAD + CH3OH 8.70E+11 0. 4571. !EJS JULY 07: 2O H ATOM ABS BY CH3O AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! CHX + CH3O = CHXRAD + CH3OH 1.32E+12 0. 5000. ! SEC H ATOM ABS BY CH3O ! CURRAN ET AL IC8 C&F 129:253\96280 (2002) ! RATE PER H ATOM, DEGEN = 12 CHX + O = CHXRAD + OH 3.31E+06 2.45 2830. !EJS JULY 07: 2O H ATOM ABS BY O AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! CHX + O = CHXRAD + OH 5.72E+05 2.71 2106. ! SEC H ATOM ABS BY O ! CURRAN ET AL IC8 C&F 129:253\96280 (2002) ! RATE PER H ATOM, DEGEN = 12 CHX + C2H3 = CHXRAD + C2H4 2.4E+12 0. 16800. ! EJS JULY 07: NEW BASE CHEM STILL USES THIS RATE - FOUND IN IC8 AND NC7 ! CHX + C2H3 = CHXRAD + C2H4 4.80E+12 0. 16800. ! SEC H ATOM ABS BY C2H3 ! CURRAN ET AL IC8 C&F 129:253\96280 (2002) ! RATE PER H ATOM, DEGEN = 12 CHX + C2H5 = CHXRAD + C2H6 3.00E+11 0. 10400. ! EJS JULY 07: NEW BASE CHEM STILL USES THIS RATE - FOUND IN IC8 AND NC7 !CHX + C2H5 = CHXRAD + C2H6 6.00E+11 0. 10400. ! SEC H ATOM ABS BY C2H5 ! CURRAN ET AL IC8 C&F 129:253\96280 (2002) ! RATE PER H ATOM, DEGEN = 12 ! H ABS FROM R RADICAL TO GIVE OLEFIN + H2 CHXRAD + H = CYCHEXENE + H2 1.30E+06 2.4 4471. ! EJS JULY 07: 2O H ATOM ABS BY H AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! !----------------------DISPROPORTIONATION RXNS---------------------- ! RH + R'O2 = R + R'O2H REACTION CHX + CH3O2 = CHXRAD + CH3O2H 1.47E+05 2.5 14862.76 ! ANALOGY WITH RATE FOR SEC H ATOM ABS BY HO2 ! TABLE 7 SCOTT AND WALKER, C&F 129:365\96377 (2002) ! RATE PER C-H SITE, TIMES 6 CHX + CHXO2J = CHXRAD + CHXO2H 1.47E+5 2.5 14862.76 ! ANALOGY WITH RATE FOR SEC H ATOM ABS BY HO2 ! TABLE 7 SCOTT AND WALKER, C&F 129:365\96377 (2002) ! RATE PER C-H SITE, TIMES 6 !----- RO2 + HO2 = RO2H + O2 ----- CHXO2J + HO2 = CHXO2H + O2 1.75E+10 0. -3275. ! RXN TYPE 13 IN IC8 PAPER ! CHXO2J + HO2 = CHXO2H + O2 5.83E+10 0. -1711. ! ORIG. A-FACTOR/3 - TO DECREASE K FOR THIS RXN ! TRYING TO INCREASE REACTIVITY AT LOW T ! CHXO2J + HO2 = CHXO2H + O2 5.25E+11 0. -1711. ! A-FACTOR X 3 - TO BOOST THIS RXN AND INCREASE ! FORMATION OF OH - THUS INCREASE REACTIVITY AT LOW T ! CHXO2J + HO2 = CHXO2H + O2 1.75E+11 0. -1711. ! BASED ON (RXN TYPE 13 IN IC8 PAPER? OR LIGHTFOOT) ! THIS RATE IS SAME AS THAT USED IN MCH MECH ! REF IS IC8 C&F 129:253\96280 (2002) !----- ROOH DISSOCATION ----- ! CHXO2H = CHXOJ + OH WRITE IN REVERSE DIRECTION ! RXN TYPE 17 IN IC8 PAPER CHXOJ + OH = CHXO2H 1.81E+13 0. 0. ! ADDITION OF OH TO O OF C-O. ! ANALOGY WITH CH3O + OH IN NIST ! W. TSANG METHANE REVIEW, J. PHYSC. CHEM CHEM PHYS. (1986) ! CHXRAD PATHS !----- R + HO2 = RO + OH ----- CHXRAD + HO2 = CHXOJ + OH 7.00E+12 0. -1000 ! RXN TYPE 11 IN IC8 PAPER ! CURRAN ET AL IC8 C&F 129:253\96280 (2002) ! REACTION TYPE 11: R + R'O2 = RO R'O !----- RO2 + CH3O2 = RO + CH3O + O2 ----- CHXO2J + CH3O2 = CHXOJ + CH3O + O2 1.40E+16 -1.61 1860. ! RXN TYPE 15 IN IC8 PAPER ! RATE SAME AS THAT USED IN MCH ! CURRAN RECOMMENDATION, IC8 C&F 129:253\96280 (2002) !----- RO2 + R'O2 = RO + R'O + O2 ----- CHXO2J + CHXO2J = CHXOJ + CHXOJ + O2 1.40E+16 -1.61 1860. ! RXN TYPE 16 IN IC8 PAPER ! AS USED IN MCH ! CURRAN RECOMMENDATION, IC8 C&F 129:253-280 (2002) CHXO2J + C2H5O2 = CHXOJ + C2H5O + O2 1.40E+16 -1.61 1860. ! RXN TYPE 16 IN IC8 PAPER ! AS USED IN MCH ! CURRAN RECOMMENDATION, IC8 C&F 129:253-280 (2002) CHXO2J + NC3H7O2 = CHXOJ + NC3H7O + O2 1.40E+16 -1.61 1860. ! RXN TYPE 16 IN IC8 PAPER ! AS USED IN MCH ! CURRAN RECOMMENDATION, IC8 C&F 129:253-280 (2002) CHXO2J + IC3H7O2 = CHXOJ + IC3H7O + O2 1.40E+16 -1.61 1860. ! RXN TYPE 16 IN IC8 PAPER ! AS USED IN MCH ! CURRAN RECOMMENDATION, IC8 C&F 129:253-280 (2002) CHXO2J + IC4H9O2 = CHXOJ + IC4H9O + O2 1.40E+16 -1.61 1860. ! RXN TYPE 16 IN IC8 PAPER ! AS USED IN MCH ! CURRAN RECOMMENDATION, IC8 C&F 129:253-280 (2002) CHXO2J + PC4H9O2 = CHXOJ + PC4H9O + O2 1.40E+16 -1.61 1860. ! RXN TYPE 16 IN IC8 PAPER ! AS USED IN MCH ! CURRAN RECOMMENDATION, IC8 C&F 129:253-280 (2002) CHXO2J + TC4H9O2 = CHXOJ + TC4H9O + O2 1.40E+16 -1.61 1860. ! RXN TYPE 16 IN IC8 PAPER ! AS USED IN MCH ! CURRAN RECOMMENDATION, IC8 C&F 129:253-280 (2002) ! RO2 + H2O2 = RO2H + HO2 ! RXN TYPE 14 FROM IC8 PAPAR ! COMMENTED OUT AS NOT USED IN MCH AND TO CHECK IF I SHOULD INCLUDE OR NOT ! CHXO2J + H2O2 = CHXO2H + HO2 2.4E+12 0. 10000. ! RXN TYPE 16 IN IC8 PAPER ! RATE IS CURRAN RECOMMENDATION, IC8 C&F 129:253-280 (2002) ! RADICAL DECOMPOSITION ! C6H111-6 = CHXRAD 1.00E+08 0.86 5900.! RING CLOSING STEP LISTED IN LOW T SECTION ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. CHXRAD=CYCHEXENE+H 4.79E+46 -10.57 46900 PLOG/0.01 4.79E+46 -1.06E+01 46900./ PLOG/0.01 1.81E+18 -1.74E+00 39700./ PLOG/0.1 3.83E+15 -1.12 32300./ PLOG/0.1 1.89E+18 -1.64E+00 39700./ PLOG/1.0 3.22E+15 -9.90E-01 32700./ PLOG/1.0 1.89E+18 -1.64E+00 39700./ PLOG/10.0 3.99E+30 -5.13E+00 44000./ PLOG/10.0 1.89E+18 -1.64E+00 39700./ PLOG/100 3.47E+36 -6.81E+00 47200./ PLOG/1000 4.32E+36 -6.77E+00 47400./ ! ISOMERISATION ! ALLYIC FORM OF C6H11 WAS NAMED C6H11-13 HERE. NOW JUST CALLED C6H11 AS LUMPED IN C6 SECTION ! MJR: CHANGED NAME OF ALLYLIC RADICAL TO C6H111-3 TO MATCH SPECIES NAME IN GASOLINE SURROGATE MECHANISM !C6H111-6 = C6H111-3 3.67E+12 -0.6 15300. ! 1,4 H SHIFT - P->A VALUES (5 MEM T.S.) ! MATHEU, GREEN & GRENDA TABLE 2 35: 95\96119 IJCK (2003) ! duplicate reaction !C2H4 + C4H71-4 = C6H111-6 1.32E+04 2.48 6130. ! ADDITON OF C2H5 TYPE RADICAL TO C2H4 ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275 (2006) ! duplicate reaction !C4H6 + C2H5 = C6H111-3 1.32E+04 2.48 6130. ! ADDITION OF C2H5 TO C=C IN C4H6. ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275 (2006) ! duplicate reaction !C4H6 + C2H5 = C6H111-3 2.64E+04 2.48 6130. ! ADDITION OF C2H5 TO C=C IN C4H6. ! SYMMETRICAL MOLECULE WITH TWICE NO. OF SITES FOR ADD. SO DOUBLE A FACTOR. ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275 (2006) ! DECOMP OF ABOVE C5H10CHO-1 = CHXOJ 1.00E+08 0.86 5900. !RING OPENING STEP - BUT WRITE IN REVERSE, THEREFORE DEFINING RING CLOSING HERE ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. !C2H4 + C3H6CHO-1 = C5H10CHO-1 1.32E+04 2.48 6130. ! ADDITON OF C2H5 TYPE RADICAL TO C2H4 ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) ! duplicate reaction ! CYCLOHEXENE REACTIONS: ! INITIATION: ! RING OPENING TO FORM DIRADICAL: ! WJP ASSUME RING OPENNING FORMS MOLECULAR PRODUCTS. FORMATION OF H DOES NOT OCCUR: !X2C6H1016 = CYCHEXENE 2.75E08 1.0 0.0 !CALCULATED !X3C6H1016 = CYCHEXENE 2.75E08 1.0 0.0 !CALCULATED CYCHEXENE = C4H6 + C2H4 1.0E16 0.0 71200.0 !DIELS-ALDER RXN. FROM DAYMA ET AL. IJCK 2003 ! RXN OF THE STABLE INTERMEDIATES CYCHEXENE + H = CYHX1N3J + H2 1.00E+05 2.50 -1912. ! RATE RULE FOR SECONDARY ALLYLIC H ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYCHEXENE + H = CYHX1N4J + H2 2.60E+06 2.4 4471. ! EJS JULY 07: 2O H ATOM ABS BY H AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] !CYCHEXENE + H = CYHX1N4J + H2 2.30E+06 2.49 4124. ! RATE RULE FOR REGULAR SECONDARY H ! CURRAN ET AL IC8 C&F 129:253\96280 (2002), DEGEN = 4 CYCHEXENE + CH3 = CYHX1N3J + CH4 3.18E+12 0. 6931. ! EJS JULY 07 USED SEC RATE RULE FROM ALLYLIC H ! HEYBERGER ET AL. OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) ! CYCHEXENE + CH3 = CYHX1N3J + CH4 2.00E-01 3.50 4046.1 ! WJP: USED PRIMARY RATE RULE FROM ALLYLIC H ! HEYBERGER ET AL. OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYCHEXENE + CH3 = CYHX1N4J + CH4 3.02E+0 3.46 5481. ! EJS JULY 07: 2O H ATOM ABS BY CH3 AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! CYCHEXENE + CH3 = CYHX1N4J + CH4 1.08E+05 2.26 7287 ! RATE RULE FOR REGULAR SECONDARY H ! CURRAN ET AL IC8 C&F 129:253\96280 (2002), DEGEN = 4 CYCHEXENE + O = CYHX1N3J + OH 1.592E+11 0.7 3107.07 ! RATE RULE FOR SECONDARY ALLYLIC H ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYCHEXENE + O = CYHX1N4J + OH 1.1E+06 2.45 2830. ! EJS JULY 07: 2O H ATOM ABS BY O AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! CYCHEXENE + O = CYHX1N4J + OH 1.91E+05 2.71 2106. ! RATE RULE FOR REGULAR SECONDARY H ! CURRAN ET AL IC8 C&F 129:253\96280 (2002), DEGEN = 4 CYCHEXENE + OH = CYHX1N3J + H2O 6.34E+06 2.0 -1434. ! RATE RULE FOR SECONDARY ALLYLIC H ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYCHEXENE + OH = CYHX1N4J + H2O 9.36E+7 1.61 -35. ! EJS JULY 07: 2O H ATOM ABS BY OH AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! CYCHEXENE + OH = CYHX1N4J + H2O 3.60E+06 2.0 -1133. ! RATE RULE FOR REGULAR SECONDARY H ! CURRAN ET AL IC8 C&F 129:253\96280 (2002), DEGEN = 4 CYCHEXENE + HO2 = CYHX1N3J + H2O2 1.36E+04 2.50 10113.8 ! RATE RULE FOR SECONDARY ALLYLIC H ! SCOTT & WALKER C&F 129:365\96377 (2002) ! ESTIMATE BASED ON ETHYLBENZENE+HO2 CYCHEXENE + HO2 = CYHX1N4J + H2O2 1.93E+04 2.6 13910. ! EJS JULY 07: 2O H ATOM ABS BY OH AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! CYCHEXENE + HO2 = CYHX1N4J + H2O2 2.24E+13 0. 17686. ! RATE RULE FOR REGULAR SECONDARY H ! CURRAN ET AL IC8 C&F 129:253\96280 (2002), DEGEN = 4 CYCHEXENE + C2H5 = CYHX1N3J + C2H6 3.18E+12 0. 6931. ! RATE RULE FOR SEC ALLYLIC H ABS BY CH3. ASSUMING C2H5 IS SAME ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYCHEXENE + C2H5 = CYHX1N4J + C2H6 3.02E+0 3.46 5481. ! EJS JULY 07: 2O H ATOM ABS BY CH3 (ASSUMING SAME) AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] CYCHEXENE + O2 = CYHX1N3J + HO2 1.24E+9 1.301 38339. ! 4/3 OF ISOBUT+O2 (CHEN&BOZ JPC A 2000,104,P9715). ! EA REDUCED BY 2.6 KCAL (DIFFERENCE BETWEEN ALLYLIC PRIMARY AND ALLYLIC SECONDARY, CYCHEXENE + O2 = CYHX1N4J + HO2 4.0E+13 0. 49640. ! EJS JULY 07: 2O H ATOM ABS BY O2 AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! ! EJS JULY 07 ADDITONAL PATH ADDED: H ABSTRACTION FROM ENE RADICAL TO GIVE DIENE ! CYHX1N3J + H = CYHX13ENE + H2 1.30E+06 2.4 4471. ! EJS JULY 07: 2O H ATOM ABS BY H AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] CYHX1N4J + H = CYHX13ENE + H2 5.02E+04 2.5 -1912. ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES IJCK 34:666-677 (2002) CYHX1N4J + H = CYHX14ENE + H2 1.30E+06 2.4 4471. ! EJS JULY 07: 2O H ATOM ABS BY H AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! CYHX1N3J + OH = CYHX13ENE + H2O 4.68E+07 1.61 -35. ! EJS JULY 07: 2O H ATOM ABS BY OH AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] CYHX1N4J + OH = CYHX13ENE + H2O 3.17E+06 2. -1434. ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES IJCK 34:666-677 (2002) CYHX1N4J + OH = CYHX14ENE + H2O 4.68E+07 1.61 -35. ! EJS JULY 07: 2O H ATOM ABS BY OH AS PER JPCA MCH [TABLE 5 V110: 114-131 2006] ! ! DECOMPOSITION ROUTES OF ABOVE FORMED RADICALS HX13EN6J = CYHX1N3J 1.00E+08 0.86 5900. ! BETA ROUTE LEADING TO RING OPENING ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. C2H4 + C4H5-N = HX13EN6J 2.00E+11 0.0 2010.0 ! ADDITION OF C2H3 (VINYLIC TYPE RAD) TO C OF C=C ! ANALOGY WITH C2H4+C2H3 FROM WEISSMAN AND BENSON IJCK (1989), ! BENSON SAYS EA IS LOWER LIMIT ! REACTION OF 'ENE' RADICAL WITH O2 TO GIVE DIENE + HO2 CYHX1N3J + O2 = CYHX13ENE + HO2 2E+13 0. 49640. ! MCH -HJC LATEST RECOMMNENDATION - FROM ORME PAPER (SEE RC 2) CYHX1N4J + O2 = CYHX13ENE + HO2 6.20E+08 1.301 38339. ! 2/3 OF ISOBUT+O2 (CHEN&BOZ JPC A 2000,104,P9715). EA REDUCED BY 2.6 KCAL (DIFFERENCE BETWEEN ALLYLIC PRIMARY AND ALLYLIC SECONDARY, CYHX1N4J + O2 = CYHX14ENE + HO2 2E+13 0. 49640. ! MCH -HJC LATEST RECOMMNENDATION - FROM ORME PAPER (SEE RC 2) ! CYHX1N3J + O2 = CYHX13ENE + HO2 2.1E+9 0. 0. ! BALDWIN AND WALKER 'ELEMENTARY RXNS IN THE OX. OF ALKENES' ! PROC COMB. INST 18 (1981) ! CYHX1N3J + O2 = CYHX13ENE + HO2 2.06E+4 2.19 17590. ! BOZZELLI AND LEE ! PROC COMB. INST 30 1015-1022 (2005) - NOTE: RATE FOR P = 1 ATM ! REACTION OF RESONANTLY STABILIZED CYHX1N3J WITH HO2 ! RC 11: R + HO2 = RO + OH CYHX1N3J + HO2 = CYHX1N3OJ + OH 7.00E+12 0. -1000. ! C3_31 MECH CURRAN ET AL. 2004 ! CURRAN ET AL IC8 C&F 129:253\96280 (2002) ! REACTION TYPE 11: R + R'O2 = RO R'O ! HXEN6AL1J = CYHX1N3OJ 1.00E+08 0.86 5900. ! RXN ALREADY INCLUDED IN MECH ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! RING OPENING STEP. HX2ENAL6J = CYHX1N3OJ 1.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! RING OPENING STEP. C2H4 + SC3H5CO = HX2ENAL6J 1.32E+4 2.48 6130. ! ADDITION OF "C2H5" TYPE RADICAL TO C OF C=C ! ANALOGY WITH C2H4 + C2H5 = PC4H9, TABLE 3 FROM H.J. CURRAN ! INT J CHEM KINET 38:250\96275, (2006) ! BT2N4*O1J = SC3H5CO ..... MCH_VER1U.MECH ! CO + C3H5-S = BT2N4*O1J 3.39E+8 0.0 2490. ! ADDITION OF VINYL RADICAL TO C OF CO (CARBONMONOXIDE) ! ANALOGY WITH THE RXN CH2O + C2H3 = CH2=CHCH2O ! FROM NIST DATABASE, RADOM ET AL ! CAN J. CHEM 81: 431-442 (2003) ! BETA SCISSION OF H TO FORM DIENE ! RULES FROM HJC TABLE 3 IJCK 38: 250\96275 (2006). ALLYLIC EA REDUCED BY 1000 CAL CYHX13ENE + H = CYHX1N3J 1.25E+12 0.51 2620. CYHX13ENE + H = CYHX1N4J 1.25E+12 0.51 1620. CYHX14ENE + H = CYHX1N4J 1.25E+12 0.51 2620. ! ! CYHX13ENE + H = CYHX1N3J 1.25E+12 0.51 1500. ! ADDITION OF H ATOM ACROSS INTERNAL C OF C=C ! 4OCT06 A FACTOR TIMES 2 TO ACCOUNT FOR DEGENERACY ! EA REDUCED FROM 2620 TO 1500 CAL (ALLYLIC RAD + EA SHOULD BE LESS) ! TABLE 3 INT J CHEM KINET 38: 250\96275 (2006) CYHX13ENE = C6H6 + H2 4.00E+12 0. 57400. ! MOLECULAR ELIMINATION FROM THE ABOVE FORMED DIENE ! TSANG IJCK 20 (1978) THERMAL STABILITY OF CYCLOHEXANE AND 1-HEXENE CYC6H7 + H = CYHX13ENE 1.0E+14 0. 0. ! ADDITION OF H TO RADICAL SITE OF CYC6H7 ! CONSIDER AS A RAD-RAD RECOMBINATION ! TSANG, W., PROPENE, J PHYS. CHEM. REF. DATA, 20, P. 221-273 (1991) C2H2 + C4H5-N = CYC6H7 3.16E+11 0. 6000. ! ADDITION OF C2H3 (VINYLIC TYPE RAD) TO C C2H2 (ETHYNE) ! C2H2+C2H3 = C4H5 FROM BENSON, IJCK (1989) HX14EN6J = CYHX1N4J 1.00E+08 0.86 5900. ! MATHEU ET AL. TABLE 1 IJCK 35: 95\96119 (2003) FOR 1,6 ENDO ADDITION. ! RING OPENING STEP. C4H6 + C2H3 = HX14EN6J 1.48E+12 -0.17 -3240. ! ADDITION OF C2H3 (VINYL RAD) TO C OF C=C IN BUTADIENE ! WESTMORELAND & DEAN J. PHYS. CHEM. 93 (1989) ! CH2=CHCH=CH2 + C2H3 = ADDUCT ! BETA SCISSION OF H TO FORM DIENE - 2 FORMS, DEPENDING ON THE H ! CYHX13ENE + H = CYHX1N4J 1.25E+12 0.51 2620. ! ADDITION OF H ATOM ACROSS INTERNAL C OF C=C ! 6.25E+11 * 2 SINCE D = 2 = USE 1.25E+12 ! TABLE 3 INT J CHEM KINET 38: 250\96275 (2006) ! CYHX14ENE + H = CYHX1N4J 2.5E+12 0.51 2620. ! ADDITION OF H ATOM ACROSS INTERNAL C OF C=C ! 3.25E+11 *4 SINCE D = 4, = USE 2.5E+12 ! TABLE 3 INT J CHEM KINET 38: 250\96275 (2006) ! REACTION OF THE FORMED DIENES WITH VARIOUS RADICALS. ! EJS JULY 07 REACTIONS OF CHX-DIENES - H ABSTRACTION CYHX13ENE + H = CYC6H7 + H2 1.00E+05 2.50 -1912. ! RATE RULE FOR SECONDARY ALLYLIC H ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYHX14ENE + H = CYC6H7 + H2 1.00E+05 2.50 -1912. ! RATE RULE FOR SECONDARY ALLYLIC H ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYHX13ENE + O = CYC6H7 + OH 1.592E+11 0.7 3107.07 ! RATE RULE FOR SECONDARY ALLYLIC H ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYHX14ENE + O = CYC6H7 + OH 1.592E+11 0.7 3107.07 ! RATE RULE FOR SECONDARY ALLYLIC H ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYHX13ENE + OH = CYC6H7 + H2O 6.34E+06 2.0 -1434.0 ! RATE RULE FOR SECONDARY ALLYLIC H ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYHX14ENE + OH = CYC6H7 + H2O 6.34E+06 2.0 -1434.0 ! RATE RULE FOR SECONDARY ALLYLIC H ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYHX13ENE + CH3 = CYC6H7 + CH4 3.18E+12 0. 6931. ! EJS JULY 07 USED SEC RATE RULE FROM ALLYLIC H ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) ! CYHX13ENE + CH3 = CYC6H7 + CH4 2.00E-01 3.5 4046.1 ! WJP: USED PRIMARY RATE RULE FROM ALLYLIC H, ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYHX14ENE + CH3 = CYC6H7 + CH4 3.18E+12 0. 6931. ! EJS JULY 07 USED SEC RATE RULE FROM ALLYLIC H ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) ! CYHX14ENE + CH3 = CYC6H7 + CH4 2.00E-01 3.5 4046.1 ! WJP: USED PRIMARY RATE RULE FROM ALLYLIC H, ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) CYHX13ENE + HO2 = CYC6H7 + H2O2 1.36E+04 2.50 10113.8 ! RATE RULE FOR SECONARY ALLYLIC H ! SCOTT & WALKER,C&F 129:365\96377 (2002) ! ESTIMATED BASED ON ETHYLBENZENE+HO2 CYHX14ENE + HO2 = CYC6H7 + H2O2 1.36E+04 2.50 10113.8 ! RATE RULE FOR SECONARY ALLYLIC H ! SCOTT & WALKER,C&F 129:365\96377 (2002) ! ESTIMATED BASED ON ETHYLBENZENE+HO2 CYHX13ENE + C2H5 = CYC6H7 + C2H6 3.18E+12 0. 6931. ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) ! ASSUMED SAME AS ABSTRACTION BY CH3 CYHX14ENE + C2H5 = CYC6H7 + C2H6 3.18E+12 0. 6931. ! HEYBERGER ET AL., OXIDATION OF SMALL ALKENES ! IJCK 34:666-677 (2002) ! ASSUMED SAME AS ABSTRACTION BY CH3 CYHX13ENE + O2 = CYC6H7 + HO2 1.24E+09 1.301 38339. ! 4/3 OF ISOBUT+O2 (CHEN&BOZ JPC A 2000,104,P9715). ! EA REDUCED BY 2.6 KCAL (DIFFERENCE BETWEEN ALLYLIC PRIMARY AND ALLYLIC SECONDARY, CYHX14ENE + O2 = CYC6H7 + HO2 1.24E+09 1.301 38339. ! 4/3 OF ISOBUT+O2 (CHEN&BOZ JPC A 2000,104,P9715). ! EA REDUCED BY 2.6 KCAL (DIFFERENCE BETWEEN ALLYLIC PRIMARY AND ALLYLIC SECONDARY, ! DECOMP OF RADICALS FORMED FROM ABOVE STEP !C6H6 + H = CYC6H7 1.25E+12 0.51 1620. ! ADDITION OF H ATOM ACROSS INTERNAL C OF C=C ! HJC IJCK 2006 TABLE 3 EA - 1000 CAL FOR ALLYLIC H ! duplicate reaction ! C6H6 + H = CYC6H7 5.36E+11 -0.329 -6000. ! CVN DETERMINED RATE ! TAKEN FROM MCH MECH CYC6H7 + HO2 = CO + OH + PENT13N1J 7.00E+12 0. -1000. ! CURRAN ET AL IC8 C&F 129:253\96280 (2002) ! REACTION TYPE 11: R + R'O2 = RO R'O C2H2 + C3H5-S = PENT13N1J 3.16E+11 0. 6000. ! ADDITION OF VINYLIC TYPE RAD TO C C2H2 (ETHYNE) ! C2H2+C2H3 = C4H5 FROM BENSON, IJCK (1989) ! ! -@-@-@-@-@-@-@-@-@-@-@- CYCLOPENTANE(CPT) CHEMISTRY BEGINS HERE MJR APRIL 2014 -@-@-@-@-@-@-@-@- ! ! CPT HIGH TEMPERATURE !***UNIMOLECULAR DECOMPOSITION*** !TSANG 1978. THERMAL DECOMPOSITION OF CYCLOPENTANE AND RELATED COMPOUNDS. EXP. (EXCEPT AS NOTED) CPT<=>C5H10-1 1.26E16 0.00 84850 CPT<=>C2H4+C3H6 1.78E16 0.00 95070 CYC5H9+H<=>CPT 1E+14 0.00 0.00 !SARATHY RATE RULE BASED ON RECOMMENDATIONS OF ALLARA AND SHAW ! !***H-ABSTRACTION*** !SECONDARY REACTION RATE RULE FROM SARATHY ET AL. 2011 (DEG=10) EXCEPT AS NOTED CPT+H<=>CYC5H9+H2 6.50E+06 2.40 4471 CPT+O<=>CYC5H9+OH 2.76E+06 2.45 2830 CPT+OH<=>CYC5H9+H2O 4.185E+07 1.8 -192 !SHOCK TUBE RATES (CP+OH) OF SIVARAMAKRISHNAN 2009 CPT+O2<=>CYC5H9+HO2 1.00E+14 0.00 49640 CPT+HO2<=>CYC5H9+H2O2 3.16E+02 3.37 13720 CPT+CH3<=>CYC5H9+CH4 7.55 3.46 5481 CPT+CH3O2<=>CYC5H9+CH3O2H 5.09E+01 3.58 14180 CPT+CH3O<=>CYC5H9+CH3OH 7.25E+11 0.00 4571 CPT+C2H5<=>CYC5H9+C2H6 2.50E+11 0.00 10400 ! !***BETA-SCISSION*** ! SHOCKTUBE CYCLOPENTYL DATA AWAN 2011 (PARAMETERS AT 100 ATM USED AS HIGH PRESSURE LIMIT PARAMETERS) !A faCtrOrs divided by 1.5 (tuning) !CYC5H9<=>CYC5H8+H 3.7E+18 -1.13 38751 ! sirjean/2 !CYC5H9<=>CYC5H8+H 3.59E+19 -1.83 34392 ! awan/2 !CYC5H9<=>CYC5H8+H 5.44E+19 -1.5 39362 ! average sirjean/awan !CYC5H9<=>CYC5H8+H 6.31E+11 0.46 33126 ! Tsang 2006 !CYC5H9<=>CYC5H8+H 4.40E+14 0.104 37300 ! Sirjean et al. 2007 !CYC5H9<=>CYC5H8+H 0.67E+16 -0.94 32728 ! Awan tuned (/1.5) !PLOG/ 0.1 0.67E+16 -1.84 26171 / !PLOG/ 1 3.73E+15 -1.43 28084 / !PLOG/ 10 0.67E+16 -1.23 30162 / !PLOG/ 100 0.67E+16 -0.94 32728 / !PLOG/ 1000 0.67E+16 -0.71 34980 / !CYC5H9<=>CYC5H8+H 8.16E+11 0.821 34057 ! Awan no tuning !PLOG/ 0.1 10.00E+15 -1.84 26171 / !PLOG/ 1 5.57E+15 -1.43 28084 / !PLOG/ 10 10.00E+15 -1.23 30162 / !PLOG/ 100 10.00E+15 -0.94 32728 / !PLOG/ 1000 10.00E+15 -0.71 34980 / !CYC5H9<=>CYC5H8+H 1.53E+11 0.74 41143.9 ! ab initio computations CCSDT/PVTZ (MJR) !PLOG/ 0.1 4.77E+15 -1.87 33147.13 / !PLOGs calculated using Awan's falloff !PLOG/ 1 4.822E+15 -1.57 34808.84 / !PLOG/ 10 8.979E+15 -1.34 37291.3 / !PLOG/ 100 1.00E+16 -1.06 39886.6 / !PLOG/ 1000 1.00E+16 -0.83 42138.75 / CYC5H9<=>CYC5H8+H 8.84E+11 0.694 36624.5 ! ab initio computations CCSDT/PVTZ (MJR) PLOG/ 0.01 1.40E+66 -17 51500 / ! PLOGs calculated using Wang's fallof PLOG/ 0.1 2.40E+57 -14 49500 / ! DEG=4 PLOG/ 1 2.00E+55 -13 41000 / PLOG/ 5 2.40E+49 -11 50000 / PLOG/ 10 4.44E+49 -11 50800 / PLOG/ 20 1.320E+43 -9 48000 / !CYC5H9<=>CYC5H8+H 6.48E+43 -9.0 47300 ! Wang et al. 2015 20 atm !CYC5H9<=>C5H91-5 3.7E+18 -1.13 38751 ! sirjean/2 !CYC5H9<=>C5H91-5 3.59E+19 -1.83 34392 ! awan/2 !CYC5H9<=>C5H91-5 1.14E+19 -1.6 35127 ! average sirjean/awan !CYC5H9<=>C5H91-5 6.46E+12 0.16 33939 ! Tsang 2006 !CYC5H9<=>C5H91-5 2.00E+14 -0.05 35600 ! Sirjean et al. 2007 !CYC5H9<=>C5H91-5 3.1E+19 -1.8 34426 ! Awan tuned (/1.5) !PLOG/ 0.1 0.87E+17 -2 26680 / !PLOG/ 1 0.93E+18 -2 28944 / !PLOG/ 10 1.07E+19 -2 31788 / !PLOG/ 100 2.07E+19 -1.8 34426 / !PLOG/ 1000 0.67E+20 -1.7 36940 / !CYC5H9<=>C5H91-5 1.79E+13 0.407 34788 ! Awan no tuning !PLOG/ 0.1 4.37E+16 -2 26680 / !PLOG/ 1 4.80E+17 -2 28944 / !PLOG/ 10 5.43E+18 -2 31788 / !PLOG/ 100 1.03E+19 -1.8 34426 / !PLOG/ 1000 0.33E+20 -1.7 36940 / !CYC5H9<=>C5H91-5 4.66E+12 0.279 37855.7 ! ab initio computations CCSDT/PVTZ (MJR) !PLOG/ 0.1 1.245E+16 -2 26434.94 / ! PLOGs calculated using Awan's falloff !PLOG/ 1 9.599E+16 -1.96 28573.29 / !PLOG/ 10 1.522E+18 -2 31533.15 / !PLOG/ 100 1.502E+19 -2 34608.61 / !PLOG/ 1000 2.763E+19 -1.85 36955.88 / CYC5H9<=>C5H91-5 1.24E+13 0.244 36044.4 ! ab initio computations CCSDT/PVTZ (MJR) PLOG/ 0.01 2.80E+74 -19.8 52500 / ! PLOGs calculated using Wang's falloff PLOG/ 0.1 2.20E+73 -19 55000 / ! DEG=2 PLOG/ 1 8.00E+62 -15.5 52500 / PLOG/ 5 2.40E+50 -11.5 48500 / PLOG/ 10 6.00E+45 -10 47300 / PLOG/ 20 2.40E+44 -9.5 47300 / !CYC5H9<=>C5H91-5 3.21E+48 -10.59 47648 ! Wang et al. 2015 20 atm ! !C3H5-A+CYC5H8<=>PENTARAD 4.0E12 0 13050 ! analogy with c3h5-a+c2h4=c5h91-5 (Kun wang 2015 20 atm) ! !***CYCLOPENTENE REACTIONS*** CYC5H8<=>C5H81-4 5.04E15 0.00 96850 !TSANG 1978. THERMAL DECOMPOSITION OF CYCLOPENTANE. EXP. (DEG=2/5). !EA INCREASED BY 12.8 KCAL TO ACCOUNT FOR BDE DIFF OF SEC-SEC VS VIN-SEC, AND DECREASED BY 0.8 KCAL TO ACCOUNT FOR DIFF IN RING STRAIN BETWEEN CYCLOPENTENE AND CYCLOPENTANE (THERM) !CYC5H8<=>C5H81-3 1.15e20 -0.88 92230 !DAYMA CYC5H8<=>C5H81-3 5.06E15 0.00 6.6E+04 !EA ANALOGY WITH C5H10-1 =C2H5+C3H5-A,REDUCED BY 5.1 KCAL, THE DESTABILIZING RING STRAIN ENERGY IN CYCPENTENE (THERM) . !A ANALOGY WITH CPT<=>C5H10-1 (DEG=2/5) CYC5H8<=>C2H2+C3H6 7.12E15 0.00 107067 !TSANG 1978. THERMAL DECOMPOSITION OF CYCLOPENTANE. EXP. (DEG=2/5). !EA INCRESED BY 12.8 KCAL TO ACCOUNT FOR BDE DIFF OF SEC-SEC VS VIN-SEC, AND DECREASED BY 0.8 KCAL TO ACCOUNT FOR DIFF IN RING STRAIN BETWEEN CYCLOPENTENE AND CYCLOPENTANE (THERM) CYC5H8<=>C5H6+H2 2.24E13 0.0 60000 !Lewis et al. 1984 ! !SECONDARY ABSTRACTION RATE RULE FROM SARATHY ET AL. 2011 (DEG=2) CYC5H8+H<=>CYC5H71-4+H2 1.3E+06 2.4 4.471E+03 CYC5H8+O<=>CYC5H71-4+OH 5.51E+05 2.5 2.83E+03 CYC5H8+OH<=>CYC5H71-4+H2O 1.67E+07 1.8 -192 !Sivaramakrishnan (DEG=2) CYC5H8+O2<=>CYC5H71-4+HO2 2E+13 0.0 4.964E+04 CYC5H8+HO2<=>CYC5H71-4+H2O2 6.32E+01 3.4 13720 CYC5H8+CH3<=>CYC5H71-4+CH4 1.51 3.5 5.481E+03 CYC5H8+CH3O2<=>CYC5H71-4+CH3O2H 10.18 3.6 14180 CYC5H8+CH3O<=>CYC5H71-4+CH3OH 1.45E+11 0.0 4571 CYC5H8+C2H5<=>CYC5H71-4+C2H6 5E+10 0.0 10400 ! !RATE FOR ALLYLIC ABSTRACTION USED FOR 1-HEXENE IN GASOLINE SURROGATE MECHANISM (NO SOURCE?) (DEG=4) CYC5H8+H<=>CYC5H71-3+H2 6.752E+05 2.36 2.070E+02 CYC5H8+O<=>CYC5H71-3+OH 1.320E+06 2.43 1.210E+03 !CYC5H8+OH<=>CYC5H71-3+H2O 6.00E+06 2 -1520 !DAYMA CYC5H8+OH<=>CYC5H71-3+H2O 5.528E+04 2.64 -1.919E+03 !CYC5H8+O2<=>CYC5H71-3+HO2 1e11 0 25000 !DAYMA CYC5H8+O2<=>CYC5H71-3+HO2 4.40E+12 0.00 3.722E+04 !CYC5H8+HO2<=>CYC5H71-3+H2O2 1.28e4 2.6 12400 !DAYMA CYC5H8+HO2<=>CYC5H71-3+H2O2 9.640E+03 2.55 1.053E+04 CYC5H8+CH3<=>CYC5H71-3+CH4 7.380E+00 3.31 4.002E+03 CYC5H8+CH3O2<=>CYC5H71-3+CH3O2H 9.64E+03 2.55 1.053E+04 CYC5H8+CH3O<=>CYC5H71-3+CH3OH 8E+01 2.9 8.609E+03 CYC5H8+C2H5<=>CYC5H71-3+C2H6 2.97 3.5 6637 !RECOMMENDATION OF TSANG 1991 (J PHYS CHEM REF DATA) FOR H-ABSTACTION FROM C3H6 BY C2H5 ! BETA SCISSION OF CYCPENTYL RADICALS C5H714-1<=>CYC5H71-4 9.6E8 1.05 5570 ! MATHEU ET AL. 2002 1,5 ENDO ADDITION. EA DECREASED BY 13.2 KCAL, ENERGY DIFF. BETWEEN VINYL-SEC AND SEC-SEC C-C BONDS ! A MULTIPLIED BY 8 TO ACCOUNT FOR DIFFERENCE IN NUMBER OF ROTORS FOR REACTANTS C2H2+C3H5-A<=>C5H714-1 8.5E+10 0.0 11300 C5H6+H<=>CYC5H71-4 8.41E11 0.51 1230 ! ANALOGY WITH H+C3H6=IC3H7 CURRAN 2006 (DEG=2) C*CC*CCJ<=>CYC5H71-3 6.14E10 1.05 23850 ! MATHEU ET AL. 2002 1,5 ENDO ADDITION. EA INCREASED BY 8.05 KCAL, THE STABILIZATION ENERGY OF DOUBLE RESONANCE COMPARED TO SINGLE RES. ! A MULTIPLIED BY 8^3 TO ACCOUNT FOR DIFFERENCE IN NUMBER OF ROTORS FOR REACTANTS C5H6+H<=>CYC5H71-3 8.48E+11 0.51 1230 ! ANALOGY WITH H+C3H6=IC3H7 CURRAN 2006 (DEG=2) !RADICAL ASSOCIATION CYC5H71-4+H<=>CYC5H8 1E14 0.00 0.0 !SARATHY RATE RULE BASED ON RECOMMENDATIONS OF ALLARA AND SHAW CYC5H71-3+H<=>CYC5H8 5.83E13 0.176 125 !ANALOGY WITH C3H5-A+H=C3H6 HARDING ET AL. 2007 J PHYS CHEM A 111,3789. ! !ADDITION CYC5H8+OH<=>C4H8CHO-1 2.17E12 0.79 28417.1 !REVERSE OF THE 1,5 ENDO ADDITION PROPOSED BY MATHEU. USED THERMO OF ACTUAL SPECIES CYC5H8+OH<=>C53OH1EN5J 5.45E13 0.43 30412.7 !REVERSE OF THE 1,5 ENDO ADDITION PROPOSED BY MATHEU. USED THERMO OF ACTUAL SPECIES CYC5H8+O<=>C4H8-1+CO 2.55E+13 -0.34 4674.0 !ANALOGY WITH C5H6+O=C4H6+CO. A/2 (degeneraCy) ! CYC5H71-3+HO2<=>CYC51EN3OJ+OH 9.64E+12 0.0 0.0 !ANALOGY WITH C4H71-3 + HO2/CH3O2/C2H5O2 CYC5H71-3+CH3O2<=>CYC51EN3OJ+CH3O 9.64E+12 0.0 0.0 !ANALOGY WITH C4H71-3 + HO2/CH3O2/C2H5O2 CYC5H71-3+C2H5O2<=>CYC51EN3OJ+C2H5O 9.64E+12 0.0 0.0 !ANALOGY WITH C4H71-3 + HO2/CH3O2/C2H5O2 ! C4H8CHO-1<=>NC4H9CO 2.5E2 2.4 24533 NC3H4OH1-3+C2H4<=>C53OH1EN5J 4.0E+11 0.0 16900 !ANALOGY WITH C4H71-3+C2H4 =C6H112-6 IN SURR MECH (NO REF) C2H3CHO+H<=>NC3H4OH1-3 4.24E11 0.51 1.23E+03 !ANALOGY WITH H ADDITION TO C3H6 TO PRODUCE IC3H7 NC3H4OH1-3+H<=>C3H5OH 4.0E+13 0.0 0.0 !SARATHY 2012 (BUTANOL MECHANISM) H+C4H8OH-1 = NC4H9OH NC3H4OH1-3+H<=>C2H5CHO 4.0E+13 0.0 0.0 !SARATHY 2012 (BUTANOL MECHANISM) H+C4H8OH-3 = NC4H9OH C4H6CHO2-5<=>CYC51EN3OJ 1.2E8 1.05 15800 !MATHEU ET AL. 2002 1,5 ENDO ADDITION C4H6CHO4-5<=>CYC51EN3OJ 1.2E8 1.05 15800 !MATHEU ET AL. 2002 1,5 ENDO ADDITION C4H6CHO2-5<=>CHCHCHO+C2H4 5.984E+18 -1.6 3.043E+04 !GASOLINE SURR. MECH. C4H8CHO-1<=>C2H4+CH2CH2CHO (SOURCE?) !CHCHCHO<=>C2H2+HCO 3.127E+13 -0.52 2.459E+04 !GASOLINE SURR. MECH. CH2CH2CHO<=>C2H4+HCO C4H6CHO4-5<=>C2H2+CH2CH2CHO 1.066E+15 -0.560 3.032E+04 !ANALOGY WITH: C4H71-1<=>C2H2+C2H5 ! !CPT LOW TEMPERATURE ! !CLASS 11: O2 ADDITION TO ALKYL RADICAL !CYC5H9+O2<=>CPTO2J 1.75E+14 -0.7 -506 !ANALOGY WITH RATE OF ADD OF O2 TO CYCLOHEXYL RAD AT 50BAR (FERNANDES ET AL. 2009 PCCP. ZADOR) !CYC5H9+O2<=>CPTO2J 1.018E13 0.0 0.0 !rate constant measured experimentally by Wu and Bayes 1986 at 293K CYC5H9+O2<=>CPTO2J 3.60E+17 -1.65 633.7 PLOG/9.869E-04 2.57E+197 -53.25 130200.0/ PLOG/9.869E-04 1.88E+53 -13.74 8629.0/ ! fit btw. 300 and 1100 K with MAE of 6.3%, 15.2% PLOG/9.869E-03 1.90E+47 -11.49 8243.0/ PLOG/9.869E-03 6.05E+43 -12.22 1122.0/ ! fit btw. 300 and 1200 K with MAE of 8.2%, 25.7% PLOG/9.869E-02 6.11E+42 -9.79 8192.0/ PLOG/9.869E-02 1.40E+132 -41.32 23220.0/ ! fit btw. 300 and 1300 K with MAE of 6.0%, 20.5% PLOG/9.869E-01 1.44E+35 -7.20 6727.0/ PLOG/9.869E-01 1.19E+87 -25.73 14280.0/ ! fit btw. 300 and 1500 K with MAE of 5.5%, 20.0% PLOG/9.869E+00 2.60E+26 -4.38 4195.0/ PLOG/9.869E+00 7.16E+69 -19.85 10690.0/ ! fit btw. 300 and 1800 K with MAE of 5.5%, 19.1% PLOG/9.869E+01 5.62E+21 -2.85 3218.0/ PLOG/9.869E+01 5.57E+40 -9.81 4793.0/ ! fit btw. 300 and 2000 K with MAE of 2.8%, 10.1% !CPTO2J=>CYC5H9+O2 1.09E+24 -3.04 35390.0 ! PLOG/9.869E-04 3.33E+50 -15.01 31840.0/ ! PLOG/9.869E-04 3.76E+57 -14.42 42850.0/ ! fit btw. 300 and 1100 K with MAE of 7.6%, 26.5% ! PLOG/9.869E-03 4.36E+53 -12.84 43000.0/ ! PLOG/9.869E-03 1.83E+203 -65.45 69570.0/ ! fit btw. 300 and 1200 K with MAE of 7.3%, 25.4% ! PLOG/9.869E-02 2.30E+49 -11.20 43060.0/ ! PLOG/9.869E-02 6.02E+130 -40.03 56260.0/ ! fit btw. 300 and 1300 K with MAE of 6.0%, 20.1% ! PLOG/9.869E-01 1.13E+42 -8.71 41750.0/ ! PLOG/9.869E-01 3.86E+88 -25.43 47910.0/ ! fit btw. 300 and 1500 K with MAE of 5.5%, 20.0% ! PLOG/9.869E+00 3.32E+33 -5.95 39330.0/ ! PLOG/9.869E+00 1.23E+72 -19.79 44470.0/ ! fit btw. 300 and 1800 K with MAE of 5.6%, 19.7% ! PLOG/9.869E+01 2.92E+29 -4.59 38760.0/ ! PLOG/9.869E+01 9.95E+42 -9.75 38600.0/ ! fit btw. 300 and 2000 K with MAE of 2.8%, 9.8% CYC5H9+O2= CPT1Q2J 8.49E-30 11.97 -6040 PLOG/9.869E-04 1.10E-15 7.79 -986.8/ PLOG/9.869E-04 1.80E-24 9.06 -8089.0/ ! fit btw. 300 and 460 K with MAE of 0.1%, 0.3% PLOG/9.869E-03 7.51E-14 7.51 1436.0/ PLOG/9.869E-03 4.02E-36 13.66 -8482.0/ ! fit btw. 300 and 500 K with MAE of 0.1%, 0.2% PLOG/9.869E-02 4.71E-30 12.87 -2114.0/ PLOG/9.869E-02 1.33E-58 20.96 -14450.0/ ! fit btw. 300 and 550 K with MAE of 1.0%, 1.8% PLOG/9.869E-01 6.98E-79 28.18 -18360.0/ PLOG/9.869E-01 2.29E-80 27.77 -21150.0/ ! fit btw. 300 and 650 K with MAE of 6.2%, 12.8% PLOG/9.869E+00 2.53E+02 1.21 -82.3/ PLOG/9.869E+00 2.10E-19 9.39 2963.0/ ! fit btw. 300 and 800 K with MAE of 0.1%, 0.3% PLOG/9.869E+01 6.80E+26 -4.11 29260.0/ PLOG/9.869E+01 1.40E-15 7.34 -2140.0/ ! fit btw. 300 and 1000 K with MAE of 0.7%, 1.6% CYC5H9+O2= CPT1Q3J 7.53E+04 1.78 4382 PLOG/9.869E-04 2.39E+51 -12.59 18200.0/ PLOG/9.869E-04 7.45E+25 -5.47 2459.0/ ! fit btw. 300 and 750 K with MAE of 0.2%, 0.3% PLOG/9.869E-03 2.90E+19 -2.93 6426.0/ PLOG/9.869E-03 1.76E+20 -3.21 2759.0/ ! fit btw. 300 and 900 K with MAE of 1.1%, 2.2% PLOG/9.869E-02 2.21E+36 -7.84 11670.0/ PLOG/9.869E-02 1.15E+28 -6.14 4656.0/ ! fit btw. 300 and 1100 K with MAE of 0.5%, 1.1% PLOG/9.869E-01 4.00E+40 -8.86 16880.0/ PLOG/9.869E-01 5.68E+32 -7.74 6982.0/ ! fit btw. 300 and 1400 K with MAE of 5.0%, 8.9% PLOG/9.869E+00 4.16E+34 -6.90 17700.0/ PLOG/9.869E+00 4.16E+27 -6.22 6502.0/ ! fit btw. 300 and 1700 K with MAE of 12.8%, 39.0% PLOG/9.869E+01 5.37E+24 -3.91 16200.0/ PLOG/9.869E+01 1.56E+18 -3.32 4801.0/ ! fit btw. 300 and 2000 K with MAE of 19.2%, 85.9% CYC5H9+O2=PT1N3Q5J 1.04E-03 3.96 18880 PLOG/9.869E-04 1.25E+141 -38.40 99050.0/ PLOG/9.869E-04 2.41E+11 -1.32 14660.0/ ! fit btw. 300 and 950 K with MAE of 2.2%, 5.9% PLOG/9.869E-03 2.17E-01 0.14 4387.0/ PLOG/9.869E-03 3.65E+04 1.14 13850.0/ ! fit btw. 300 and 1100 K with MAE of 3.7%, 13.0% PLOG/9.869E-02 2.73E+05 1.12 15860.0/ PLOG/9.869E-02 1.43E+158 -52.44 43840.0/ ! fit btw. 300 and 1400 K with MAE of 2.7%, 9.9% PLOG/9.869E-01 1.11E+09 0.26 19810.0/ PLOG/9.869E-01 8.14E+62 -19.24 26680.0/ ! fit btw. 300 and 2000 K with MAE of 3.1%, 7.8% PLOG/9.869E+00 3.27E+14 -1.15 25920.0/ PLOG/9.869E+00 1.41E+07 -0.02 16780.0/ ! fit btw. 300 and 2500 K with MAE of 4.3%, 8.4% PLOG/9.869E+01 2.30E+11 -0.11 27930.0/ PLOG/9.869E+01 1.08E+04 0.89 17530.0/ ! fit btw. 300 and 2500 K with MAE of 12.3%, 34.0% CYC5H9+O2=PT1N1Q5J 2.51E-02 3.58 19920 PLOG/9.869E-04 4.80E+164 -44.41 125000.0/ PLOG/9.869E-04 2.16E+11 -1.07 16240.0/ ! fit btw. 300 and 1000 K with MAE of 3.2%, 8.0% PLOG/9.869E-03 4.14E+06 0.66 15890.0/ PLOG/9.869E-03 1.11E+156 -51.53 44070.0/ ! fit btw. 300 and 1200 K with MAE of 2.7%, 9.3% PLOG/9.869E-02 2.65E+05 1.22 16760.0/ PLOG/9.869E-02 5.81E+103 -33.53 34070.0/ ! fit btw. 300 and 1700 K with MAE of 2.1%, 7.4% PLOG/9.869E-01 1.27E+09 0.29 20390.0/ PLOG/9.869E-01 1.64E+66 -20.26 28310.0/ ! fit btw. 300 and 2500 K with MAE of 2.1%, 6.0% PLOG/9.869E+00 2.34E+15 -1.37 26770.0/ PLOG/9.869E+00 3.52E+07 -0.02 17870.0/ ! fit btw. 300 and 2500 K with MAE of 3.9%, 7.6% PLOG/9.869E+01 3.04E+12 -0.42 28830.0/ PLOG/9.869E+01 1.16E+07 0.00 19140.0/ ! fit btw. 300 and 2500 K with MAE of 11.5%, 30.1% CYC5H9+O2=PT1N4Q5J 4.47E+05 1.85 23010 PLOG/9.869E-04 8.49E+155 -42.48 97400.0/ PLOG/9.869E-04 8.69E+20 -3.37 16000.0/ ! fit btw. 300 and 900 K with MAE of 1.5%, 3.9% PLOG/9.869E-03 8.40E+17 -2.16 16220.0/ PLOG/9.869E-03 5.30E+13 -3.57 6815.0/ ! fit btw. 300 and 1100 K with MAE of 2.6%, 7.5% PLOG/9.869E-02 2.42E+26 -4.53 21430.0/ PLOG/9.869E-02 4.36E+147 -47.22 42670.0/ ! fit btw. 300 and 1400 K with MAE of 3.4%, 12.8% PLOG/9.869E-01 4.74E+36 -7.36 29840.0/ PLOG/9.869E-01 5.31E+58 -16.31 27750.0/ ! fit btw. 300 and 2000 K with MAE of 8.3%, 27.3% PLOG/9.869E+00 5.56E+39 -8.10 36330.0/ PLOG/9.869E+00 1.93E+32 -7.61 23740.0/ ! fit btw. 300 and 2500 K with MAE of 141.9%, 3819.2% PLOG/9.869E+01 4.37E+22 -2.96 33750.0/ PLOG/9.869E+01 3.43E+15 -2.54 20760.0/ ! fit btw. 300 and 2500 K with MAE of 31.0%, 124.2% !CYC5H9+O2= CYC5H8+HO2 1.07E-05 4.63 4927.8 !Desain et al. 2003 analogy with i-c3h7+O2-c3h6+HO2 !DEG=2, SI !DUPLICATE !CYC5H9+O2= CYC5H8+HO2 35.28 3.23 10590.7 !DUPLICATE !CYC5H9+O2= CYC5H8+HO2 7.4E+16 -1.63 3417.6 !Desain et al. 2003 analogy with n-c3h7+O2-c3h6+HO2 !DEG=2 from paper, not SI CYC5H9+O2= CYC5H8+HO2 2.62E-09 5.66 6060.4 !Desain et al. 2003 analogy with n-c3h7+O2-c3h6+HO2 !DEG=2 DUPLICATE CYC5H9+O2= CYC5H8+HO2 16.10 3.32 12855.9 DUPLICATE !CYC5H9+O2= CYC5H8+HO2 4.46E+20 -3.02 4503.6 !Desain et al. 2003 analogy with i-c3h7+O2-c3h6+HO2 !DEG=2 from paper, not SI !CYC5H9+O2= CYC5H8+HO2 6.66E+011 0 5115 !analogy with C3H7+O2=C3H6+HO2 (warntz 1984 Combustion Chemistry) !DUPLICATE CYC5H9+O2= CYC5H8+HO2 2.49E+02 2.75 4943 PLOG/9.869E-04 2.98E+24 -3.60 15580.0/ PLOG/9.869E-04 8.68E+27 -5.26 5461.0/ ! fit btw. 300 and 2500 K with MAE of 2.1%, 7.3% PLOG/9.869E-03 2.32E+45 -9.11 41550.0/ PLOG/9.869E-03 6.19E+24 -4.12 6383.0/ ! fit btw. 300 and 2500 K with MAE of 5.5%, 19.6% PLOG/9.869E-02 1.62E+22 -3.17 7887.0/! PLOG/9.869E-02 2.43E+174 -56.68 34500.0/ ! fit btw. 300 and 2500 K with MAE of 10.5%, 23.6% PLOG/9.869E-01 1.86E+26 -4.24 12660.0/ PLOG/9.869E-01 2.92E+54 -15.14 12270.0/ ! fit btw. 300 and 2500 K with MAE of 8.2%, 18.6% PLOG/9.869E+00 4.74E+26 -4.24 16360.0/ PLOG/9.869E+00 1.73E+19 -3.31 5531.0/ ! fit btw. 300 and 2500 K with MAE of 8.8%, 18.9% PLOG/9.869E+01 8.11E+18 -1.93 15500.0/ PLOG/9.869E+01 7.74E+11 -1.11 4310.0/ ! fit btw. 300 and 2500 K with MAE of 16.4%, 76.5% DUPLICATE CYC5H9+O2= CPTYO12+OH 3.83E+08 0.66 8976 PLOG/9.869E-04 4.79E+21 -3.31 11960.0/ PLOG/9.869E-04 3.53E+23 -4.16 4675.0/ ! fit btw. 300 and 2500 K with MAE of 1.9%, 5.7% PLOG/9.869E-03 1.53E+17 -2.14 4066.0/ PLOG/9.869E-03 7.94E+44 -10.59 15700.0/ ! fit btw. 300 and 2500 K with MAE of 1.8%, 6.5% PLOG/9.869E-02 1.64E+27 -4.96 10550.0/ PLOG/9.869E-02 5.92E+131 -41.96 27400.0/ ! fit btw. 300 and 2500 K with MAE of 8.2%, 23.2% PLOG/9.869E-01 1.61E+32 -6.29 16000.0/ PLOG/9.869E-01 2.62E+36 -9.25 9000.0/ ! fit btw. 300 and 2500 K with MAE of 8.2%, 22.1% PLOG/9.869E+00 8.13E+30 -5.79 18740.0/ PLOG/9.869E+00 7.31E+23 -5.08 7552.0/ ! fit btw. 300 and 2500 K with MAE of 11.1%, 23.0% PLOG/9.869E+01 1.00E+23 -3.42 18110.0/ PLOG/9.869E+01 1.18E+16 -2.63 7451.0/ ! fit btw. 300 and 2500 K with MAE of 18.2%, 83.3% CYC5H9+O2= CPTYO13+OH 3.20E+06 1.41 15190 PLOG/9.869E-04 5.92E+26 -4.87 9281.0/ PLOG/9.869E-04 4.96E+60 -17.14 13760.0/ ! fit btw. 300 and 2500 K with MAE of 5.3%, 21.7% PLOG/9.869E-03 1.17E+30 -5.78 11890.0/ PLOG/9.869E-03 3.24E+183 -59.74 39210.0/ ! fit btw. 300 and 2500 K with MAE of 6.7%, 29.8% PLOG/9.869E-02 4.31E+37 -7.88 18090.0/ PLOG/9.869E-02 8.19E+152 -48.69 36660.0/ ! fit btw. 300 and 2500 K with MAE of 11.8%, 38.5% PLOG/9.869E-01 1.19E+46 -10.16 26740.0/ PLOG/9.869E-01 3.63E+39 -9.92 15480.0/ ! fit btw. 300 and 2500 K with MAE of 14.4%, 39.0% PLOG/9.869E+00 1.64E+39 -8.02 28510.0/ PLOG/9.869E+00 4.99E+31 -7.76 14780.0/ ! fit btw. 300 and 2500 K with MAE of 25.2%, 54.8% PLOG/9.869E+01 5.40E+22 -3.18 25550.0/ PLOG/9.869E+01 1.95E+15 -2.83 11800.0/ ! fit btw. 300 and 2500 K with MAE of 42.9%, 283.3% CYC5H9+O2=C4H7CHO1-4+OH 1.13E+07 1.7 20400 PLOG/9.869E-04 2.12E+25 -3.96 16120.0/ PLOG/9.869E-04 5.16E+49 -13.08 17340.0/ ! fit btw. 300 and 2500 K with MAE of 4.8%, 18.6% PLOG/9.869E-03 9.68E+24 -3.86 15990.0/ PLOG/9.869E-03 8.49E+67 -19.32 21930.0/ ! fit btw. 300 and 2500 K with MAE of 4.7%, 19.1% PLOG/9.869E-02 1.40E+30 -5.30 19860.0/ PLOG/9.869E-02 1.20E+162 -51.67 42920.0/ ! fit btw. 300 and 2500 K with MAE of 7.6%, 27.7% PLOG/9.869E-01 3.55E+39 -7.88 28160.0/ PLOG/9.869E-01 2.34E+61 -16.92 25150.0/ ! fit btw. 300 and 2500 K with MAE of 11.9%, 34.3% PLOG/9.869E+00 6.74E+38 -7.50 33090.0/ PLOG/9.869E+00 2.17E+31 -7.09 20110.0/ ! fit btw. 300 and 2500 K with MAE of 19.4%, 42.2% PLOG/9.869E+01 3.18E+23 -2.95 30870.0/ PLOG/9.869E+01 2.78E+16 -2.65 17520.0/ ! fit btw. 300 and 2500 K with MAE of 38.7%, 241.6% CYC5H9+O2=CPTO+OH 1.40E-03 4.23 10250 PLOG/9.869E-04 7.05E+09 0.35 11490.0/ PLOG/9.869E-04 2.66E+02 2.24 3672.0/ ! fit btw. 300 and 2500 K with MAE of 2.0%, 7.4% PLOG/9.869E-03 4.50E+04 1.81 6353.0/ PLOG/9.869E-03 5.79E+02 0.01 -1559.0/ ! fit btw. 300 and 2500 K with MAE of 3.0%, 15.5% PLOG/9.869E-02 4.85E+09 0.40 10080.0/ PLOG/9.869E-02 9.33E+161 -53.31 36360.0/ ! fit btw. 300 and 2500 K with MAE of 3.4%, 7.4% PLOG/9.869E-01 4.98E+15 -1.25 15260.0/ PLOG/9.869E-01 5.31E+39 -10.85 14000.0/ ! fit btw. 300 and 2500 K with MAE of 4.4%, 8.3% PLOG/9.869E+00 1.18E+18 -1.82 19560.0/ PLOG/9.869E+00 3.55E+10 -0.92 9070.0/ ! fit btw. 300 and 2500 K with MAE of 8.5%, 18.0% PLOG/9.869E+01 2.34E+11 0.20 19200.0/ PLOG/9.869E+01 2.47E+04 0.92 8254.0/ ! fit btw. 300 and 2500 K with MAE of 19.1%, 96.3% ! !CLASS 12/13/14 ROO+R=RO+RO CPTO2J+CYC5H9<=>CPTOJ+CPTOJ 7.0E+12 0.0 1000 !SARATHY 2011 RATE RULE BASED ON RECOMMENDATION OF KEIFFER ET AL. 1988 FOR CH3+CH3O2=CH3O+CH3O HO2+CYC5H9<=>CPTOJ+OH 7.0E+12 0.0 1000 !SARATHY 2011 RATE RULE BASED ON RECOMMENDATION OF KEIFFER ET AL. 1988 FOR CH3+CH3O2=CH3O+CH3O CH3O2+CYC5H9<=>CPTOJ+CH3O 7.0E+12 0.0 1000 !SARATHY 2011 RATE RULE BASED ON RECOMMENDATION OF KEIFFER ET AL. 1988 FOR CH3+CH3O2=CH3O+CH3O ! !CLASS 15: ALKYLPEROXY RADICAL ISOMERIZATION !CYCLOPENTYL PEROXY ISOMER. AT CBSQB3 (SIRJEAN ET AL. 2009 J PHYS CHEM A 113, 6294) !CPTO2J<=>CPT1Q2J 1.41E+7 1.767 28160 CPTO2J= CPT1Q2J 15.68E-26 10.93 12960 !DEG=4 PLOG/9.869E-04 10.16E-04 2.18 13470.0/ PLOG/9.869E-04 28.52E-15 5.78 11490.0/ ! fit btw. 300 and 460 K with MAE of 0.1%, 0.1% PLOG/9.869E-03 38.4E-10 4.27 12750.0/ PLOG/9.869E-03 8.48E-22 9.68 19490.0/ ! fit btw. 300 and 500 K with MAE of 0.1%, 0.2% PLOG/9.869E-02 16.64E-15 6.29 12160.0/ PLOG/9.869E-02 7.76E-24 10.81 21130.0/ ! fit btw. 300 and 550 K with MAE of 0.2%, 0.4% PLOG/9.869E-01 22.76E+11 -0.00 35730.0/ PLOG/9.869E-01 5.00E-25 10.10 10620.0/ ! fit btw. 300 and 650 K with MAE of 0.6%, 1.1% PLOG/9.869E+00 8.48E-31 12.41 10690.0/ PLOG/9.869E+00 25.24E-02 0.00 9653.0/ ! fit btw. 300 and 800 K with MAE of 1.4%, 2.7% PLOG/9.869E+01 10.96E-09 5.77 19650.0/ PLOG/9.869E+01 5.00E+10 -2.02 17510.0/ ! fit btw. 300 and 1000 K with MAE of 0.8%, 1.6% !CPTO2J<=>CPT1Q2J 1E+5 2 27546 !PLOG/ 0.001 1.63E+9 -2 17818 / !PLOG/ 0.02 1.53E+10 -2 18473 / !PLOG/ 0.1 5.05E+10 -2 18675 / !PLOG/ 1 1.00E+5 0.34 27056 / !PLOG/ 10 2.68E+15 -2 24402 / !PLOG/ 100 1.00E+5 1.55 27546 / !CPTO2J<=>CPT1Q3J 6.31E+6 1.712 24340 CPTO2J= CPT1Q3J 18.52E+01 2.71 19600 !DEG=4 PLOG/9.869E-04 26.96E+06 0.53 19350.0/ PLOG/9.869E-04 7.68E+04 0.00 13810.0/ ! fit btw. 300 and 750 K with MAE of 0.2%, 0.3% PLOG/9.869E-03 16.00E+18 -2.89 24560.0/ PLOG/9.869E-03 7.04E+08 -0.85 16140.0/ ! fit btw. 300 and 900 K with MAE of 0.4%, 0.8% PLOG/9.869E-02 7.16E+22 -3.79 27100.0/ PLOG/9.869E-02 4.40E+13 -2.23 17960.0/ ! fit btw. 300 and 1100 K with MAE of 2.2%, 3.9% PLOG/9.869E-01 5.44E+19 -2.64 26980.0/ PLOG/9.869E-01 6.48E+10 -1.16 17720.0/ ! fit btw. 300 and 1400 K with MAE of 4.4%, 10.9% PLOG/9.869E+00 20.96E+14 -1.18 25970.0/ PLOG/9.869E+00 38.48E+06 -0.02 17170.0/ ! fit btw. 300 and 1700 K with MAE of 5.7%, 13.2% PLOG/9.869E+01 7.52E+11 -0.06 25020.0/ PLOG/9.869E+01 4.12E+03 1.35 16390.0/ ! fit btw. 300 and 2000 K with MAE of 5.2%, 12.0% !CPTO2J<=>CPT1Q3J 1.00E+5 1.86 22334 !PLOG/ 0.001 2.15E+14 -2 20765 / !PLOG/ 0.02 2.33E+7 0.6 20051 / !PLOG/ 0.1 3.02E+8 0.4 21091 / !PLOG/ 1 2.44E+9 0.24 22197 / !PLOG/ 10 8.43E+11 -0.4 24108 / !PLOG/ 100 1.01E+5 1.73 21334 / ! !CLASS 16: CONCERTED ELIMINATION OF HO2 !CPTO2J<=>CYC5H8+HO2 1.13E+05 2.5 27397 !ANALOGY WITH CHXO2J => CYCHEXENE + HO2 FERNANDES PCCP 2009 (ZADOR) !PLOG/ 1 2.40E+02 3.3 26324 / !PLOG/ 2 1.96E+02 3.3 26377 / !PLOG/ 5 7.33E+05 2.2 27522 / !PLOG/ 10 3.05E+05 2.3 27480 / !PLOG/ 20 1.66E+05 2.4 27431 / !PLOG/ 30 1.32E+05 2.4 27407 / !PLOG/ 40 1.20E+05 2.5 27403 / !PLOG/ 50 1.13E+05 2.5 27397 / !CPTO2J<=>CYC5H8+HO2 2.22E+08 1.1 26913 !PLOG/ 0.001 5.48E+15 -2 26157 / !PLOG/ 0.02 3.26E+16 -2 27212 / !PLOG/ 0.1 1.03E+17 -2 27944 / !PLOG/ 1 3.16E+17 -2 28721 / !PLOG/ 10 1.05E+18 -2 29754 / !PLOG/ 100 3.53E+13 -0.55 28513 / CPTO2J= CYC5H8+HO2 5.28E+12 -0.12 27890 !DEG=4 PLOG/9.869E-04 10.04E+51 -13.05 38350.0/ PLOG/9.869E-04 6.36E+171 -55.35 58520.0/ ! fit btw. 300 and 1100 K with MAE of 4.9%, 16.9% PLOG/9.869E-03 26.08E+45 -11.03 37810.0/ PLOG/9.869E-03 14.24E+121 -38.11 48910.0/ ! fit btw. 300 and 1200 K with MAE of 5.5%, 17.4% PLOG/9.869E-02 4.44E+41 -9.29 37670.0/ PLOG/9.869E-02 6.6E+73 -21.36 39430.0/ ! fit btw. 300 and 1300 K with MAE of 4.9%, 15.1% PLOG/9.869E-01 11.04E+33 -6.73 36200.0/ PLOG/9.869E-01 9.44E+50 -13.48 34870.0/ ! fit btw. 300 and 1500 K with MAE of 5.0%, 16.9% PLOG/9.869E+00 12.4E+24 -3.86 33540.0/ PLOG/9.869E+00 28.76E+41 -10.58 33050.0/ ! fit btw. 300 and 1800 K with MAE of 5.3%, 17.7% PLOG/9.869E+01 26.4E+35 -7.05 42280.0/ PLOG/9.869E+01 6.28E+10 0.37 26790.0/ ! fit btw. 300 and 2000 K with MAE of 2.5%, 5.0% CPTO2J=CPTYO12+OH 3.33E+11 -0.08 30590 PLOG/9.869E-04 1.85E+43 -10.93 35090.0/ PLOG/9.869E-04 1.33E+79 -24.80 35360.0/ ! fit btw. 300 and 1100 K with MAE of 4.9%, 15.1% PLOG/9.869E-03 4.08E+39 -9.47 35620.0/ PLOG/9.869E-03 6.55E+62 -18.96 33040.0/ ! fit btw. 300 and 1200 K with MAE of 5.8%, 16.6% PLOG/9.869E-02 1.33E+38 -8.67 37270.0/ PLOG/9.869E-02 6.64E+35 -9.45 28700.0/ ! fit btw. 300 and 1300 K with MAE of 5.3%, 15.5% PLOG/9.869E-01 2.73E+33 -6.94 37610.0/ PLOG/9.869E-01 8.81E+24 -5.41 28160.0/ ! fit btw. 300 and 1500 K with MAE of 5.8%, 17.8% PLOG/9.869E+00 4.33E+52 -12.41 50020.0/ PLOG/9.869E+00 4.25E+08 0.51 27000.0/ ! fit btw. 300 and 1800 K with MAE of 6.2%, 14.5% PLOG/9.869E+01 1.36E+19 -2.28 34890.0/ PLOG/9.869E+01 2.54E+11 -0.94 27150.0/ ! fit btw. 300 and 2000 K with MAE of 6.2%, 27.7% CPTO2J= CPTYO13+OH 5.34E+14 -0.96 40750 PLOG/9.869E-04 2.88E+129 -35.21 99190.0/ PLOG/9.869E-04 2.91E+61 -16.63 45510.0/ ! fit btw. 300 and 1100 K with MAE of 20.5%, 158.0% PLOG/9.869E-03 1.24E+42 -10.05 42060.0/ PLOG/9.869E-03 1.24E+42 -10.05 42060.0/ ! fit btw. 300 and 1200 K with MAE of 58.7%, 767.0% PLOG/9.869E-02 1.75E+36 -6.12 71730.0/ PLOG/9.869E-02 1.81E+41 -9.34 44210.0/ ! fit btw. 300 and 1300 K with MAE of 45.2%, 385.7% PLOG/9.869E-01 1.55E+35 -7.09 45730.0/ PLOG/9.869E-01 1.12E+182 -58.67 71010.0/ ! fit btw. 300 and 1500 K with MAE of 59.4%, 828.0% PLOG/9.869E+00 3.57E+23 -3.43 43870.0/ PLOG/9.869E+00 1.43E+120 -37.61 59000.0/ ! fit btw. 300 and 1800 K with MAE of 66.7%, 957.2% PLOG/9.869E+01 1.69E+38 -7.83 53170.0/ PLOG/9.869E+01 3.73E+31 -7.32 41740.0/ ! fit btw. 300 and 1600 K with MAE of 26.8%, 228.7% CPTO2J=C4H7CHO1-4+OH 6.45E+21 -2.6 50320 PLOG/9.869E-04 1.65E+11 -0.75 38060.0/ PLOG/9.869E-04 1.65E+11 -0.75 38060.0/ ! fit btw. 300 and 1100 K with MAE of 38.2%, 121.8% PLOG/9.869E-03 3.43E+83 -20.72 88830.0/ PLOG/9.869E-03 4.40E+64 -17.24 54450.0/ ! fit btw. 300 and 1200 K with MAE of 16.0%, 71.8% PLOG/9.869E-02 4.01E+36 -6.21 73690.0/ PLOG/9.869E-02 4.72E+41 -9.19 50650.0/ ! fit btw. 300 and 1300 K with MAE of 29.2%, 225.4% PLOG/9.869E-01 1.93E+34 -6.41 51740.0/ PLOG/9.869E-01 1.59E+29 -6.85 42920.0/ ! fit btw. 300 and 1500 K with MAE of 34.7%, 288.6% PLOG/9.869E+00 4.21E+24 -3.23 51160.0/ PLOG/9.869E+00 8.46E+130 -40.66 68840.0/ ! fit btw. 300 and 1800 K with MAE of 37.5%, 439.3% PLOG/9.869E+01 4.14E+46 -9.85 63470.0/ PLOG/9.869E+01 1.23E+40 -9.48 51460.0/ ! fit btw. 300 and 1600 K with MAE of 38.5%, 449.9% CPTO2J=CPTO+OH 2.60E-02 3.86 32000 PLOG/9.869E-04 3.52E+13 -2.35 31370.0/ PLOG/9.869E-04 1.78E+152 -53.13 48050.0/ ! fit btw. 300 and 1100 K with MAE of 20.6%, 53.4% PLOG/9.869E-03 8.46E+23 -5.02 37350.0/ PLOG/9.869E-03 1.67E+128 -43.91 46370.0/ ! fit btw. 300 and 1200 K with MAE of 19.9%, 60.1% PLOG/9.869E-02 2.28E+27 -5.58 40890.0/ PLOG/9.869E-02 7.62E+16 -5.52 24070.0/ ! fit btw. 300 and 1300 K with MAE of 16.8%, 45.1% PLOG/9.869E-01 9.96E+19 -2.94 39960.0/ PLOG/9.869E-01 2.69E+09 -2.88 22820.0/ ! fit btw. 300 and 1500 K with MAE of 19.8%, 51.8% ! PLOG/9.869E+00 -4.10E+08 1.47 47140.0/ PLOG/9.869E+00 1.92E-11 6.75 29150.0/ ! fit btw. 300 and 1800 K with MAE of 45.4%, 158.4% PLOG/9.869E+01 6.92E+06 1.44 36810.0/ PLOG/9.869E+01 3.19E-04 1.56 20170.0/ ! fit btw. 300 and 2000 K with MAE of 24.4%, 57.6% CPT1Q2J=CPT1Q3J 5.62E-32 12.31 8653 ! DEG=2 PLOG/9.869E-04 5.42E-45 15.27 -3045.0/ PLOG/9.869E-04 3.78E-20 8.31 10700.0/ ! fit btw. 300 and 460 K with MAE of 0.1%, 0.2% PLOG/9.869E-03 2.12E-46 15.82 -2408.0/ PLOG/9.869E-03 5.76E-04 3.58 17690.0/ ! fit btw. 300 and 500 K with MAE of 0.2%, 0.5% PLOG/9.869E-02 11.4E-116 40.06 -10020.0/ PLOG/9.869E-02 4.48E-112 38.20 -15930.0/ ! fit btw. 300 and 550 K with MAE of 5.0%, 9.5% PLOG/9.869E-01 14.58E-18 6.70 7309.0/ PLOG/9.869E-01 5.84E-22 9.88 16260.0/ ! fit btw. 300 and 650 K with MAE of 0.1%, 0.2% PLOG/9.869E+00 13.84E-19 7.61 9826.0/ PLOG/9.869E+00 3.0E-12 6.92 22090.0/ ! fit btw. 300 and 800 K with MAE of 1.1%, 2.3% PLOG/9.869E+01 10.68E-31 12.55 20490.0/ PLOG/9.869E+01 2.76E-29 11.44 9406.0/ ! fit btw. 300 and 1000 K with MAE of 3.8%, 9.0% CPT1Q2J=PT1N3Q5J 2.30E-05 5.09 26950 PLOG/9.869E-04 2.14E+06 1.56 39350.0/ PLOG/9.869E-04 1.59E+09 0.00 36250.0/ ! fit btw. 300 and 460 K with MAE of 0.1%, 0.3% PLOG/9.869E-03 5.89E+16 -1.41 43130.0/ PLOG/9.869E-03 1.64E+21 -3.70 39410.0/ ! fit btw. 300 and 500 K with MAE of 0.1%, 0.2% PLOG/9.869E-02 8.34E+18 -1.74 45060.0/ PLOG/9.869E-02 2.05E+24 -4.31 40970.0/ ! fit btw. 300 and 550 K with MAE of 0.1%, 0.2% PLOG/9.869E-01 1.28E+50 -10.99 59950.0/ PLOG/9.869E-01 1.60E+22 -3.19 41530.0/ ! fit btw. 300 and 650 K with MAE of 0.1%, 0.2% PLOG/9.869E+00 1.75E-32 14.01 23450.0/ PLOG/9.869E+00 3.96E-37 13.40 15000.0/ ! fit btw. 300 and 800 K with MAE of 14.1%, 40.3% PLOG/9.869E+01 4.34E+22 -2.66 44980.0/ PLOG/9.869E+01 1.62E+25 -4.67 34930.0/ ! fit btw. 300 and 1000 K with MAE of 0.7%, 1.4% CPT1Q2J=PT1N1Q5J 1.14E-03 4.65 28770 PLOG/9.869E-04 7.28E+06 1.69 41900.0/ PLOG/9.869E-04 7.34E+09 0.00 38120.0/ ! fit btw. 300 and 460 K with MAE of 0.1%, 0.3% PLOG/9.869E-03 9.29E+18 -1.94 45450.0/ PLOG/9.869E-03 3.86E+23 -4.30 41570.0/ ! fit btw. 300 and 500 K with MAE of 0.1%, 0.2% PLOG/9.869E-02 2.47E+22 -2.72 47530.0/ PLOG/9.869E-02 6.54E+27 -5.31 43360.0/ ! fit btw. 300 and 550 K with MAE of 0.1%, 0.2% PLOG/9.869E-01 6.32E+52 -11.75 62000.0/ PLOG/9.869E-01 1.21E+26 -4.32 43990.0/ ! fit btw. 300 and 650 K with MAE of 0.1%, 0.2% PLOG/9.869E+00 3.25E-19 10.00 29660.0/ PLOG/9.869E+00 1.23E-25 9.49 18900.0/ ! fit btw. 300 and 800 K with MAE of 13.6%, 36.4% PLOG/9.869E+01 9.62E+22 -2.74 45610.0/ PLOG/9.869E+01 1.21E+29 -5.83 37280.0/ ! fit btw. 300 and 1000 K with MAE of 0.7%, 1.3% ! !CLASS 17/18: ROO+HO2/H2O2 ! SARATHY 2011 RECOMMENDED RATE CPTO2J+HO2<=>CPTO2H+O2 1.75E+10 0.0 -3275 CPTO2J+H2O2<=>CPTO2H+HO2 2.40E+12 0.0 10000 ! !CLASS 19/20: ROO+CH3O2/ROO ! SARATHY 2011 RECOMMENDED RATE CPTO2J+CH3O2<=>CPTOJ+CH3O+O2 1.40E+16 -1.61 1860 CPTO2J+CPTO2J<=>CPTOJ+CPTOJ+O2 1.40E+16 -1.61 1860 ! !CLASS 21: ROOH=RO+OH CPTO2H<=>CPTOJ+OH 1.0E+16 0.0 43000 !USE SAME RATES AS THOSE USED FOR METHYLCYCLOHEXANE ! !CLASS 22: RO DECOMPOSITION C4H8CHO-1<=>CPTOJ 1.2E+8 1.05 15800 !MATHEU ET AL. 2002 1,5 ENDO ADDITION ! !CLASS 23: QOOH=CYCLIC ETHER+OH !CPT1Q2J<=>CPTYO12+OH 1.62E+10 0.997 7270 !SIRJEAN 2009 CBSQB RATES FOR CYCLOPENTANE !FORMATION OF CPTYO12 FROM CPT1Q3J IS HIGHLY UNLIKELY (MUCH HIGHER BARRIER) CPT1Q2J=CPTYO12+OH 2.66E+12 -0.04 8473 PLOG/9.869E-04 3.20E-13 6.90 -0.8/ PLOG/9.869E-04 6.24E-12 6.36 110.3/ ! fit btw. 300 and 460 K with MAE of 1.0%, 1.2% PLOG/9.869E-03 4.04E+11 0.00 11420.0/ PLOG/9.869E-03 5.76E+14 -1.95 6243.0/ ! fit btw. 300 and 500 K with MAE of 0.1%, 0.2% PLOG/9.869E-02 1.05E+20 -2.52 13850.0/ PLOG/9.869E-02 6.95E+25 -5.32 9407.0/ ! fit btw. 300 and 550 K with MAE of 0.1%, 0.1% PLOG/9.869E-01 8.01E+29 -5.25 19610.0/ PLOG/9.869E-01 3.76E+24 -4.49 10140.0/ ! fit btw. 300 and 650 K with MAE of 0.1%, 0.2% PLOG/9.869E+00 3.70E+84 -21.28 49650.0/ PLOG/9.869E+00 8.94E+17 -2.00 9418.0/ ! fit btw. 300 and 800 K with MAE of 0.4%, 1.0% PLOG/9.869E+01 4.39E+16 -0.01 32890.0/ PLOG/9.869E+01 1.52E+13 -0.28 8691.0/ ! fit btw. 300 and 1000 K with MAE of 1.2%, 3.3% CPT1Q3J=CPTYO12+OH 5.66E+08 0.22 26990 PLOG/9.869E-04 2.35E+19 -3.39 22450.0/ PLOG/9.869E-04 9.54E+10 -1.39 15590.0/ ! fit btw. 300 and 750 K with MAE of 1.4%, 2.4% PLOG/9.869E-03 2.51E+22 -4.30 23170.0/ PLOG/9.869E-03 4.27E+11 -1.89 16010.0/ ! fit btw. 300 and 900 K with MAE of 0.9%, 2.7% PLOG/9.869E-02 1.88E+36 -8.30 31140.0/ PLOG/9.869E-02 4.44E+21 -4.94 20570.0/ ! fit btw. 300 and 1100 K with MAE of 2.0%, 3.4% PLOG/9.869E-01 1.48E+38 -8.62 35330.0/ PLOG/9.869E-01 1.95E+30 -7.77 24320.0/ ! fit btw. 300 and 1400 K with MAE of 8.5%, 20.5% PLOG/9.869E+00 1.23E+34 -7.22 37170.0/ PLOG/9.869E+00 5.07E+26 -6.48 25750.0/ ! fit btw. 300 and 1700 K with MAE of 15.8%, 52.3% PLOG/9.869E+01 7.73E+23 -4.13 35830.0/ PLOG/9.869E+01 3.15E+16 -3.26 25180.0/ ! fit btw. 300 and 2000 K with MAE of 22.6%, 113.5% CPT1Q3J=CPTYO13+OH 6.42E+13 -0.56 23170 PLOG/9.869E-04 1.22E-29 12.79 16550.0/ PLOG/9.869E-04 6.64E-26 10.98 9950.0/ ! fit btw. 300 and 750 K with MAE of 6.2%, 15.4% PLOG/9.869E-03 2.58E+47 -10.58 45110.0/ PLOG/9.869E-03 6.66E+26 -5.56 24170.0/ ! fit btw. 300 and 900 K with MAE of 1.1%, 2.5% PLOG/9.869E-02 5.50E+173 -46.61 129500.0/ PLOG/9.869E-02 1.27E+21 -3.22 24060.0/ ! fit btw. 300 and 1100 K with MAE of 2.8%, 8.4% PLOG/9.869E-01 1.71E+22 -3.28 25850.0/ PLOG/9.869E-01 1.55E+79 -23.76 34200.0/ ! fit btw. 300 and 1400 K with MAE of 2.1%, 6.8% PLOG/9.869E+00 1.02E+38 -7.85 35390.0/ PLOG/9.869E+00 6.23E+12 -0.42 22110.0/ ! fit btw. 300 and 1700 K with MAE of 1.9%, 3.7% PLOG/9.869E+01 3.11E+26 -4.24 31330.0/ PLOG/9.869E+01 4.58E+12 -0.38 22090.0/ ! fit btw. 300 and 2000 K with MAE of 2.1%, 4.2% ! !CLASS 24: HO2 ELIMINATION FROM QOOH CPT1Q2J=CYC5H8+HO2 1.75E+15 -0.77 16140 PLOG/9.869E-04 2.15E+15 -0.83 24360.0/ PLOG/9.869E-04 1.07E+20 -3.20 20760.0/ ! fit btw. 300 and 460 K with MAE of 0.1%, 0.2% PLOG/9.869E-03 2.34E+17 -1.15 26240.0/ PLOG/9.869E-03 8.12E+17 -2.10 20810.0/ ! fit btw. 300 and 500 K with MAE of 0.1%, 0.2% PLOG/9.869E-02 4.08E+06 1.97 18450.0/ PLOG/9.869E-02 5.91E-26 11.28 5350.0/ ! fit btw. 300 and 550 K with MAE of 0.4%, 0.6% PLOG/9.869E-01 6.62E-21 11.12 15240.0/ PLOG/9.869E-01 3.88E-17 8.90 6806.0/ ! fit btw. 300 and 650 K with MAE of 4.5%, 11.5% PLOG/9.869E+00 1.05E+24 -3.11 25400.0/ PLOG/9.869E+00 2.74E+30 -6.15 18950.0/ ! fit btw. 300 and 800 K with MAE of 0.3%, 0.5% PLOG/9.869E+01 2.40E+92 -22.78 68650.0/ PLOG/9.869E+01 9.49E+19 -2.30 17480.0/ ! fit btw. 300 and 1000 K with MAE of 0.9%, 2.3% !CPT1Q2J<=>CYC5H8+HO2 3.48E+23 -3.2 21603 !ANALOGY WITH CHX1Q2J => CYCHEXENE + HO2 ZADOR 2009 !PLOG/ 1 9.07E+13 -0.8 15495 / !PLOG/ 2 1.47E+12 -0.1 15426 / !PLOG/ 5 3.26E+19 -2.3 18231 / !PLOG/ 10 3.73E+21 -2.8 19580 / !PLOG/ 20 1.11E+23 -3.2 20719 / !PLOG/ 30 4.04E+23 -3.3 21257 / !PLOG/ 40 4.25E+23 -3.3 21480 / !PLOG/ 50 3.48E+23 -3.2 21603 / CPT1Q3J=CYC5H8+HO2 2.37E+04 1.67 22830 PLOG/9.869E-04 2.88E+07 0.43 16370.0/ PLOG/9.869E-04 2.88E+07 0.43 16370.0/ ! fit btw. 300 and 750 K with MAE of 2.0%, 4.4% PLOG/9.869E-03 1.31E+28 -5.77 24910.0/ PLOG/9.869E-03 3.26E+19 -3.66 19630.0/ ! fit btw. 300 and 900 K with MAE of 1.0%, 2.2% PLOG/9.869E-02 2.46E+41 -9.59 32610.0/ PLOG/9.869E-02 3.64E+24 -5.25 22260.0/ ! fit btw. 300 and 1100 K with MAE of 1.2%, 2.1% PLOG/9.869E-01 9.60E+40 -9.22 35720.0/ PLOG/9.869E-01 1.18E+33 -8.25 25110.0/ ! fit btw. 300 and 1400 K with MAE of 7.2%, 15.7% PLOG/9.869E+00 6.29E+33 -6.92 35880.0/ PLOG/9.869E+00 1.77E+26 -6.17 24230.0/ ! fit btw. 300 and 1700 K with MAE of 15.5%, 51.6% ! PLOG/9.869E+01 -8.68E+06 1.57 36240.0/ PLOG/9.869E+01 4.10E-05 4.48 20310.0/ ! fit btw. 300 and 2000 K with MAE of 34.9%, 83.8% ! !PT1N3Q5J<=>CPT1Q2J 1.2E+8 1.05 15800 !MATHEU ET AL. 2002 1,5 ENDO ADDITION !PT1N1Q5J<=>CPT1Q2J 1.2E+8 1.05 15800 !MATHEU ET AL. 2002 1,5 ENDO ADDITION PT1N3Q5J=CPTO2J 1.65E+13 -1.97 18510 PLOG/9.869E-04 1.16E+138 -39.50 95840.0/ PLOG/9.869E-04 3.90E+80 -26.64 29610.0/ ! fit btw. 300 and 950 K with MAE of 15.5%, 58.4% PLOG/9.869E-03 7.55E+17 -2.87 45620.0/ PLOG/9.869E-03 1.26E+22 -6.67 14570.0/ ! fit btw. 300 and 1100 K with MAE of 40.2%, 100.5% PLOG/9.869E-02 1.46E+119 -32.05 105700.0/ PLOG/9.869E-02 1.83E+46 -13.53 24200.0/ ! fit btw. 300 and 1300 K with MAE of 7.2%, 16.6% PLOG/9.869E-01 9.74E+178 -47.74 168700.0/ PLOG/9.869E-01 2.26E+34 -9.18 22600.0/ ! fit btw. 300 and 1500 K with MAE of 12.2%, 26.3% PLOG/9.869E+00 1.21E+15 -4.59 12070.0/ PLOG/9.869E+00 1.65E+19 -4.04 19440.0/ ! fit btw. 300 and 1800 K with MAE of 18.9%, 72.2% PLOG/9.869E+01 2.26E+18 -3.45 21410.0/ PLOG/9.869E+01 3.57E+53 -16.20 25430.0/ ! fit btw. 300 and 2000 K with MAE of 7.5%, 26.8% PT1N3Q5J=>CYC5H8+HO2 1.10E+08 0.57 16300 PLOG/9.869E-04 2.82E+135 -36.78 92140.0/ PLOG/9.869E-04 3.46E+25 -5.51 19090.0/ ! fit btw. 300 and 950 K with MAE of 2.0%, 5.1% PLOG/9.869E-03 4.62E+14 -0.02 46910.0/ PLOG/9.869E-03 1.01E+16 -2.22 17220.0/ ! fit btw. 300 and 1100 K with MAE of 3.4%, 7.9% PLOG/9.869E-02 2.47E+11 -0.59 16580.0/ PLOG/9.869E-02 2.31E+121 -39.12 37030.0/ ! fit btw. 300 and 1400 K with MAE of 2.3%, 8.0% PLOG/9.869E-01 2.55E+10 -0.17 17030.0/ PLOG/9.869E-01 4.00E+37 -10.04 20500.0/ ! fit btw. 300 and 2000 K with MAE of 1.1%, 3.0% PLOG/9.869E+00 4.53E+13 -1.03 20800.0/ PLOG/9.869E+00 1.50E+09 0.00 15410.0/ ! fit btw. 300 and 2500 K with MAE of 0.5%, 1.2% PLOG/9.869E+01 8.25E+12 -0.81 20480.0/ PLOG/9.869E+01 5.08E+09 -0.13 16150.0/ ! fit btw. 300 and 2500 K with MAE of 1.2%, 3.4% PT1N3Q5J=>CPTYO12+OH 2.03E+11 -0.44 15460 PLOG/9.869E-04 5.46E+145 -39.79 95590.0/ PLOG/9.869E-04 2.57E+28 -6.27 18870.0/ ! fit btw. 300 and 950 K with MAE of 1.7%, 4.5% PLOG/9.869E-03 1.14E+174 -46.48 135800.0/ PLOG/9.869E-03 1.31E+20 -3.42 17190.0/ ! fit btw. 300 and 1100 K with MAE of 2.6%, 6.3% PLOG/9.869E-02 1.51E+14 -2.94 11680.0/ PLOG/9.869E-02 9.17E+14 -1.66 16140.0/ ! fit btw. 300 and 1400 K with MAE of 2.2%, 7.3% PLOG/9.869E-01 4.19E+12 -0.87 15680.0/ PLOG/9.869E-01 7.90E+61 -18.41 24360.0/ ! fit btw. 300 and 2000 K with MAE of 1.1%, 3.5% PLOG/9.869E+00 7.01E+25 -4.74 26790.0/ PLOG/9.869E+00 8.51E+10 -0.37 14900.0/ ! fit btw. 300 and 2500 K with MAE of 0.4%, 2.1% PLOG/9.869E+01 2.27E+28 -5.16 33870.0/ PLOG/9.869E+01 5.24E+12 -0.89 15860.0/ ! fit btw. 300 and 2500 K with MAE of 1.8%, 7.0% PT1N1Q5J=>CYC5H8+HO2 3.98E+07 0.58 16660 PLOG/9.869E-04 1.85E+174 -47.58 124100.0/ PLOG/9.869E-04 4.45E+21 -4.25 19080.0/ ! fit btw. 300 and 1000 K with MAE of 2.7%, 6.8% PLOG/9.869E-03 6.88E+11 -2.58 12140.0/ PLOG/9.869E-03 1.31E+14 -1.65 17700.0/ ! fit btw. 300 and 1200 K with MAE of 3.2%, 10.4% PLOG/9.869E-02 1.20E+10 -0.26 16970.0/ PLOG/9.869E-02 9.43E+82 -25.93 30150.0/ ! fit btw. 300 and 1700 K with MAE of 2.1%, 7.1% PLOG/9.869E-01 8.46E+10 -0.40 18420.0/ PLOG/9.869E-01 3.52E+22 -4.84 18410.0/ ! fit btw. 300 and 2500 K with MAE of 0.7%, 1.8% PLOG/9.869E+00 4.55E+13 -1.14 21890.0/ PLOG/9.869E+00 4.27E+08 0.09 15980.0/ ! fit btw. 300 and 2500 K with MAE of 0.5%, 1.3% PLOG/9.869E+01 4.58E+12 -0.85 21230.0/ PLOG/9.869E+01 2.12E+09 -0.10 16660.0/ ! fit btw. 300 and 2500 K with MAE of 1.1%, 3.2% PT1N1Q5J=>CPTYO12+OH 1.21E+11 -0.49 16030 PLOG/9.869E-04 2.00E+178 -48.75 124300.0/ PLOG/9.869E-04 1.23E+25 -5.21 19060.0/ ! fit btw. 300 and 1000 K with MAE of 2.3%, 5.9% PLOG/9.869E-03 6.22E+15 -4.07 11280.0/ PLOG/9.869E-03 1.10E+18 -2.80 17620.0/ ! fit btw. 300 and 1200 K with MAE of 2.7%, 9.2% PLOG/9.869E-02 5.68E+12 -2.58 12260.0/ PLOG/9.869E-02 3.16E+13 -1.29 16490.0/ ! fit btw. 300 and 1700 K with MAE of 2.2%, 7.3% PLOG/9.869E-01 1.25E+11 -0.53 15710.0/ PLOG/9.869E-01 9.45E+42 -10.11 34840.0/ ! fit btw. 300 and 2500 K with MAE of 0.3%, 0.8% PLOG/9.869E+00 5.10E+26 -5.07 29250.0/ PLOG/9.869E+00 8.55E+10 -0.48 15670.0/ ! fit btw. 300 and 2500 K with MAE of 0.4%, 2.0% PLOG/9.869E+01 6.92E+10 -0.42 16110.0/ PLOG/9.869E+01 5.09E+12 -1.30 16290.0/ ! fit btw. 300 and 2500 K with MAE of 2.8%, 9.7% PT1N4Q5J=CPTO2J 9.04E+26 -5.68 23090 PLOG/9.869E-04 4.28E-31 11.84 8090.0/ PLOG/9.869E-04 3.24E-27 9.92 758.5/ ! fit btw. 300 and 900 K with MAE of 45.5%, 195.8% PLOG/9.869E-03 2.27E+11 -0.78 24650.0/ PLOG/9.869E-03 3.66E+15 -3.16 11510.0/ ! fit btw. 300 and 1100 K with MAE of 56.5%, 415.3% PLOG/9.869E-02 1.58E+33 -6.93 39740.0/ PLOG/9.869E-02 1.56E+38 -9.70 20410.0/ ! fit btw. 300 and 1300 K with MAE of 26.8%, 172.2% PLOG/9.869E-01 1.33E+31 12.51 447800.0/ PLOG/9.869E-01 4.08E+47 -12.27 26080.0/ ! fit btw. 300 and 1500 K with MAE of 36.9%, 232.6% PLOG/9.869E+00 2.64E+37 -8.71 26690.0/ PLOG/9.869E+00 1.32E+108 -33.93 36600.0/ ! fit btw. 300 and 1800 K with MAE of 31.7%, 364.9% PLOG/9.869E+01 9.13E+52 -13.27 37010.0/ PLOG/9.869E+01 4.11E+46 -12.94 24900.0/ ! fit btw. 300 and 1600 K with MAE of 49.3%, 727.1% PT1N4Q5J=>CPTYO13+OH 5.56E+08 0.29 20290 PLOG/9.869E-04 1.22E+122 -33.16 79580.0/ PLOG/9.869E-04 8.34E+28 -6.55 19720.0/ ! fit btw. 300 and 900 K with MAE of 1.5%, 3.8% PLOG/9.869E-03 5.69E+174 -47.09 131300.0/ PLOG/9.869E-03 8.71E+20 -3.70 18550.0/ ! fit btw. 300 and 1100 K with MAE of 3.1%, 8.1% PLOG/9.869E-02 4.14E+23 -4.29 21170.0/ PLOG/9.869E-02 1.64E+121 -38.72 38050.0/ ! fit btw. 300 and 1400 K with MAE of 2.5%, 7.4% PLOG/9.869E-01 4.69E+28 -5.60 25850.0/ PLOG/9.869E-01 3.27E+62 -18.22 27990.0/ ! fit btw. 300 and 2000 K with MAE of 4.9%, 17.1% PLOG/9.869E+00 3.38E+31 -6.27 30920.0/ PLOG/9.869E+00 7.03E+18 -3.42 19700.0/ ! fit btw. 300 and 2500 K with MAE of 7.3%, 25.0% PLOG/9.869E+01 5.30E+24 -4.24 30530.0/ PLOG/9.869E+01 4.39E+17 -3.27 19940.0/ ! fit btw. 300 and 2500 K with MAE of 11.9%, 37.3% PT1N4Q5J=>C4H7CHO1-4+OH 1.60E+05 1.73 22390 PLOG/9.869E-04 3.38E+83 -21.51 62790.0/ PLOG/9.869E-04 3.14E+27 -6.08 21400.0/ ! fit btw. 300 and 900 K with MAE of 1.7%, 4.2% PLOG/9.869E-03 5.99E+170 -45.81 129100.0/ PLOG/9.869E-03 1.42E+18 -2.66 20300.0/ ! fit btw. 300 and 1100 K with MAE of 3.8%, 10.3% PLOG/9.869E-02 4.54E+19 -2.80 22830.0/ PLOG/9.869E-02 1.32E+140 -45.16 44110.0/ ! fit btw. 300 and 1400 K with MAE of 3.5%, 10.2% PLOG/9.869E-01 6.78E+24 -4.12 27670.0/ PLOG/9.869E-01 1.43E+54 -15.27 28560.0/ ! fit btw. 300 and 2000 K with MAE of 4.5%, 12.6% PLOG/9.869E+00 5.73E+28 -5.08 33360.0/ PLOG/9.869E+00 1.55E+09 0.00 20080.0/ ! fit btw. 300 and 2500 K with MAE of 6.4%, 15.8% PLOG/9.869E+01 6.13E+20 -2.69 32320.0/ PLOG/9.869E+01 3.38E+13 -1.72 21580.0/ ! fit btw. 300 and 2500 K with MAE of 14.0%, 36.4% CYC5H8+HO2=CPTYO12+OH 1.79E+15 -1.01 15620 PLOG/9.869E-04 2.21E+24 -3.62 21060.0/ PLOG/9.869E-04 2.61E+11 -0.16 11250.0/ ! fit btw. 300 and 2500 K with MAE of 1.6%, 4.1% PLOG/9.869E-03 1.28E+23 -3.26 20330.0/ PLOG/9.869E-03 1.50E+12 -0.43 11410.0/ ! fit btw. 300 and 2500 K with MAE of 1.3%, 3.9% PLOG/9.869E-02 2.42E+22 -3.05 19940.0/ PLOG/9.869E-02 4.90E+12 -0.60 11530.0/ ! fit btw. 300 and 2500 K with MAE of 1.4%, 4.1% PLOG/9.869E-01 2.32E+22 -3.04 20160.0/ PLOG/9.869E-01 1.90E+13 -0.76 11870.0/ ! fit btw. 300 and 2500 K with MAE of 1.5%, 3.9% PLOG/9.869E+00 2.87E+23 -3.35 21640.0/ PLOG/9.869E+00 1.31E+15 -1.20 13460.0/ ! fit btw. 300 and 2500 K with MAE of 1.8%, 5.5% PLOG/9.869E+01 2.32E+19 -2.18 18260.0/ PLOG/9.869E+01 9.59E+13 -1.18 13170.0/ ! fit btw. 300 and 2500 K with MAE of 2.1%, 8.3% CPTYO13+OH=C4H7CHO1-4+OH 4.41E+05 2.44 46110 PLOG/9.869E-04 7.08E+17 -2.37 28400.0/ PLOG/9.869E-04 2.37E+52 -14.87 32430.0/ ! fit btw. 300 and 2500 K with MAE of 4.5%, 17.8% PLOG/9.869E-03 6.02E+17 -2.34 28430.0/ PLOG/9.869E-03 2.26E+84 -25.99 39500.0/ ! fit btw. 300 and 2500 K with MAE of 4.4%, 18.9% PLOG/9.869E-02 6.45E+23 -4.02 32880.0/ PLOG/9.869E-02 2.34E+176 -57.68 59720.0/ ! fit btw. 300 and 2500 K with MAE of 8.5%, 30.2% PLOG/9.869E-01 8.51E+32 -6.52 41080.0/ PLOG/9.869E-01 1.40E+65 -19.06 40590.0/ ! fit btw. 300 and 2500 K with MAE of 12.5%, 35.8% PLOG/9.869E+00 5.94E+32 -6.29 46420.0/ PLOG/9.869E+00 1.29E+25 -5.80 33480.0/ ! fit btw. 300 and 2500 K with MAE of 18.4%, 40.3% PLOG/9.869E+01 2.57E+17 -1.73 44250.0/ PLOG/9.869E+01 1.21E+10 -1.31 30860.0/ ! fit btw. 300 and 2500 K with MAE of 37.0%, 221.9% !CLASS 25: QOOH=ALKENE+CARBONYL+OH !CPT1Q3J=>C4H7CHO1-4+OH 2.28E+09 0.8 17626 !PLOG/ 1 3.74E+21 -3.4 16316.0 / !PLOG/ 2 6.69E+18 -2.5 15475.0 / !PLOG/ 5 1.13E+12 -0.4 12993.0 / !PLOG/ 10 1.18E+10 0.3 12281.0 / !PLOG/ 20 1.56E+09 0.5 11982.0 / !PLOG/ 30 4.23E+08 0.7 11770.0 / !PLOG/ 40 2.61E+08 0.8 11694.0 / !PLOG/ 50 2.85E+08 0.8 11716.0 / CPT1Q3J=>C4H7CHO1-4+OH 1.02E+18 -1.28 32990 PLOG/9.869E-04 4.94E-28 12.65 22650.0/ PLOG/9.869E-04 7.60E-34 12.14 12910.0/ ! fit btw. 300 and 750 K with MAE of 12.1%, 33.6% PLOG/9.869E-03 2.21E-18 9.75 29060.0/ PLOG/9.869E-03 1.45E-14 7.92 21580.0/ ! fit btw. 300 and 900 K with MAE of 12.5%, 36.3% PLOG/9.869E-02 3.87E+76 -18.32 73600.0/ PLOG/9.869E-02 1.36E+29 -5.45 34120.0/ ! fit btw. 300 and 1100 K with MAE of 2.0%, 5.0% PLOG/9.869E-01 6.67E+25 -3.95 34760.0/ PLOG/9.869E-01 9.38E+177 -57.26 62650.0/ ! fit btw. 300 and 1400 K with MAE of 4.7%, 15.4% PLOG/9.869E+00 1.14E+29 -4.66 37790.0/ PLOG/9.869E+00 6.02E+50 -12.89 38410.0/ ! fit btw. 300 and 1700 K with MAE of 4.1%, 13.6% PLOG/9.869E+01 8.55E+41 -8.27 47280.0/ PLOG/9.869E+01 2.87E+15 -0.62 31600.0/ ! fit btw. 300 and 2000 K with MAE of 2.6%, 5.1% !PT1N4Q5J<=>CPT1Q3J 1.2E+8 1.05 15800 !MATHEU ET AL. 2002 1,5 ENDO ADDITION CPT1Q3J=PT1N4Q5J 2.37E+19 -1.94 37910 PLOG/9.869E-04 2.01E+20 -2.82 42620.0/ PLOG/9.869E-04 1.41E+131 -43.18 57230.0/ ! fit btw. 300 and 750 K with MAE of 2.3%, 5.7% PLOG/9.869E-03 6.82E-24 10.67 24960.0/ PLOG/9.869E-03 3.03E-21 9.64 25080.0/ ! fit btw. 300 and 900 K with MAE of 10.6%, 25.2% PLOG/9.869E-02 1.47E+48 -10.38 60770.0/ PLOG/9.869E-02 1.10E+33 -7.10 39370.0/ ! fit btw. 300 and 1100 K with MAE of 1.7%, 3.8% PLOG/9.869E-01 2.13E+179 -46.24 177800.0/ PLOG/9.869E-01 1.04E+27 -4.65 39140.0/ ! fit btw. 300 and 1400 K with MAE of 6.0%, 14.8% PLOG/9.869E+00 1.58E+29 -4.98 41850.0/ PLOG/9.869E+00 2.15E+68 -19.15 46550.0/ ! fit btw. 300 and 1700 K with MAE of 5.3%, 18.1% PLOG/9.869E+01 6.08E+48 -10.55 55090.0/ PLOG/9.869E+01 3.34E+16 -1.16 36470.0/ ! fit btw. 300 and 2000 K with MAE of 2.8%, 5.3% !CLASS 26: ADDITION OF O2 TO QOOH !CPT1Q2J+O2<=>CPTQ2QJ 1.75E+14 -0.7 -506 !ANALOGY WITH RATE OF ADD OF O2 TO CYCLOHEXYL RAD AT 50BAR (FERNANDES ET AL. 2009 PCCP. ZADOR) !CPT1Q3J+O2<=>CPTQ3QJ 1.75E+14 -0.7 -506 !ANALOGY WITH RATE OF ADD OF O2 TO CYCLOHEXYL RAD AT 50BAR (FERNANDES ET AL. 2009 PCCP. ZADOR) !CPT1Q2J+O2<=>CPTQ2QJ 3.60E+17 -1.65 633.7 ! PLOG/9.869E-04 2.57E+197 -53.25 130200.0/ ! PLOG/9.869E-04 1.88E+53 -13.74 8629.0/ ! fit btw. 300 and 1100 K with MAE of 6.3%, 15.2% ! PLOG/9.869E-03 1.90E+47 -11.49 8243.0/ ! PLOG/9.869E-03 6.05E+43 -12.22 1122.0/ ! fit btw. 300 and 1200 K with MAE of 8.2%, 25.7% ! PLOG/9.869E-02 6.11E+42 -9.79 8192.0/ ! PLOG/9.869E-02 1.40E+132 -41.32 23220.0/ ! fit btw. 300 and 1300 K with MAE of 6.0%, 20.5% ! PLOG/9.869E-01 1.44E+35 -7.20 6727.0/ ! PLOG/9.869E-01 1.19E+87 -25.73 14280.0/ ! fit btw. 300 and 1500 K with MAE of 5.5%, 20.0% ! PLOG/9.869E+00 2.60E+26 -4.38 4195.0/ ! PLOG/9.869E+00 7.16E+69 -19.85 10690.0/ ! fit btw. 300 and 1800 K with MAE of 5.5%, 19.1% ! PLOG/9.869E+01 5.62E+21 -2.85 3218.0/ ! PLOG/9.869E+01 5.57E+40 -9.81 4793.0/ ! fit btw. 300 and 2000 K with MAE of 2.8%, 10.1% !CPT1Q3J+O2<=>CPTQ3QJ 3.60E+17 -1.65 633.7 ! PLOG/9.869E-04 2.57E+197 -53.25 130200.0/ ! PLOG/9.869E-04 1.88E+53 -13.74 8629.0/ ! fit btw. 300 and 1100 K with MAE of 6.3%, 15.2% ! PLOG/9.869E-03 1.90E+47 -11.49 8243.0/ ! PLOG/9.869E-03 6.05E+43 -12.22 1122.0/ ! fit btw. 300 and 1200 K with MAE of 8.2%, 25.7% ! PLOG/9.869E-02 6.11E+42 -9.79 8192.0/ ! PLOG/9.869E-02 1.40E+132 -41.32 23220.0/ ! fit btw. 300 and 1300 K with MAE of 6.0%, 20.5% ! PLOG/9.869E-01 1.44E+35 -7.20 6727.0/ ! PLOG/9.869E-01 1.19E+87 -25.73 14280.0/ ! fit btw. 300 and 1500 K with MAE of 5.5%, 20.0% ! PLOG/9.869E+00 2.60E+26 -4.38 4195.0/ ! PLOG/9.869E+00 7.16E+69 -19.85 10690.0/ ! fit btw. 300 and 1800 K with MAE of 5.5%, 19.1% ! PLOG/9.869E+01 5.62E+21 -2.85 3218.0/ ! PLOG/9.869E+01 5.57E+40 -9.81 4793.0/ ! fit btw. 300 and 2000 K with MAE of 2.8%, 10.1% CPT1Q2J+O2<=>CPTQ2QJ 1.80E+17 -1.65 633.7 !A/2 (Goldsmith 2012 rate of 2nd O2 addition relative to first) PLOG/9.869E-04 1.29E+197 -53.25 130200.0/ PLOG/9.869E-04 0.94E+53 -13.74 8629.0/ ! fit btw. 300 and 1100 K with MAE of 6.3%, 15.2% PLOG/9.869E-03 0.95E+47 -11.49 8243.0/ PLOG/9.869E-03 3.03E+43 -12.22 1122.0/ ! fit btw. 300 and 1200 K with MAE of 8.2%, 25.7% PLOG/9.869E-02 3.51E+42 -9.79 8192.0/ PLOG/9.869E-02 0.7E+132 -41.32 23220.0/ ! fit btw. 300 and 1300 K with MAE of 6.0%, 20.5% PLOG/9.869E-01 0.72E+35 -7.20 6727.0/ PLOG/9.869E-01 0.6E+87 -25.73 14280.0/ ! fit btw. 300 and 1500 K with MAE of 5.5%, 20.0% PLOG/9.869E+00 1.3E+26 -4.38 4195.0/ PLOG/9.869E+00 3.58E+69 -19.85 10690.0/ ! fit btw. 300 and 1800 K with MAE of 5.5%, 19.1% PLOG/9.869E+01 2.81E+21 -2.85 3218.0/ PLOG/9.869E+01 2.78E+40 -9.81 4793.0/ ! fit btw. 300 and 2000 K with MAE of 2.8%, 10.1% CPT1Q3J+O2<=>CPTQ3QJ 1.80E+17 -1.65 633.7 !A/2 (Goldsmith 2012 rate of 2nd O2 addition relative to first) PLOG/9.869E-04 1.29E+197 -53.25 130200.0/ PLOG/9.869E-04 0.94E+53 -13.74 8629.0/ ! fit btw. 300 and 1100 K with MAE of 6.3%, 15.2% PLOG/9.869E-03 0.95E+47 -11.49 8243.0/ PLOG/9.869E-03 3.03E+43 -12.22 1122.0/ ! fit btw. 300 and 1200 K with MAE of 8.2%, 25.7% PLOG/9.869E-02 3.51E+42 -9.79 8192.0/ PLOG/9.869E-02 0.7E+132 -41.32 23220.0/ ! fit btw. 300 and 1300 K with MAE of 6.0%, 20.5% PLOG/9.869E-01 0.72E+35 -7.20 6727.0/ PLOG/9.869E-01 0.6E+87 -25.73 14280.0/ ! fit btw. 300 and 1500 K with MAE of 5.5%, 20.0% PLOG/9.869E+00 1.3E+26 -4.38 4195.0/ PLOG/9.869E+00 3.58E+69 -19.85 10690.0/ ! fit btw. 300 and 1800 K with MAE of 5.5%, 19.1% PLOG/9.869E+01 2.81E+21 -2.85 3218.0/ PLOG/9.869E+01 2.78E+40 -9.81 4793.0/ ! fit btw. 300 and 2000 K with MAE of 2.8%, 10.1% ! !CLASS 27: ISOMERIZATION OF OOQOOH !RATES SAME AS THOSE USED FOR ALKY PEROXY ISOMERIZATION (CLASS 15) !EA IS REDUCED BY 3 KCAL TO ACCOUNT FOR THE WEEKNESS OF ALPHA C-H BOND COMPARED TO A SECONDARY C-H !A DIVIDED BY 4 SINCE DEG CLASS 15 = 4 !CPTQ2QJ<=>CPT1*O2Q+OH 3.56E+6 1.767 25160 !CPTQ2QJ<=>CPT1*O2Q+OH 2.20E+13 1.70 26000 !Sharma 2010 CPTQ2QJ<=>CPT1*O2Q+OH 3.92E-26 10.93 4360 !A/4, Ea-8.6kcal (Sharma 1,4 migration) PLOG/9.869E-04 2.54E-04 2.18 4870/ PLOG/9.869E-04 7.13E-15 5.78 2890/ ! fit btw. 300 and 460 K with MAE of 0.1%, 0.1% PLOG/9.869E-03 9.60E-10 4.27 4150/ PLOG/9.869E-03 2.12E-22 9.68 10890/ ! fit btw. 300 and 500 K with MAE of 0.1%, 0.2% PLOG/9.869E-02 4.16E-15 6.29 3560/ PLOG/9.869E-02 19.4E-25 10.81 12530/ ! fit btw. 300 and 550 K with MAE of 0.2%, 0.4% PLOG/9.869E-01 5.69E+11 -0.00 27130/ PLOG/9.869E-01 12.5E-26 10.10 2020/ ! fit btw. 300 and 650 K with MAE of 0.6%, 1.1% PLOG/9.869E+00 2.12E-31 12.41 2090/ PLOG/9.869E+00 6.31E-02 0.00 1053/ ! fit btw. 300 and 800 K with MAE of 1.4%, 2.7% PLOG/9.869E+01 27.4E-10 5.77 11050/ PLOG/9.869E+01 12.5E+09 -2.02 8910/ ! fit btw. 300 and 1000 K with MAE of 0.8%, 1.6% !CPTQ3QJ<=>CPT1*O3Q+OH 1.58E+6 1.712 21340 !CPTQ3QJ<=>CPT1*O3Q+OH 3.5E+11 3.1 17500 !Sharma 2010 CPTQ3QJ<=>CPT1*O3Q+OH 4.63E+01 2.71 17400 !A/4, Ea-2.2kcal (Sharma 1,5 migration) PLOG/9.869E-04 6.74E+06 0.53 17150.0/ PLOG/9.869E-04 1.92E+04 0.00 11610.0/ ! fit btw. 300 and 750 K with !MAE of 0.2%, 0.3% PLOG/9.869E-03 3.99E+18 -2.89 22360.0/ PLOG/9.869E-03 1.76E+08 -0.85 13940.0/ ! fit btw. 300 and 900 K with MAE of 0.4%, 0.8% PLOG/9.869E-02 1.79E+22 -3.79 24900.0/ PLOG/9.869E-02 1.1E+13 -2.23 15760.0/ ! fit btw. 300 and 1100 K with MAE of 2.2%, 3.9% PLOG/9.869E-01 1.36E+19 -2.64 24780.0/ PLOG/9.869E-01 16.2E+09 -1.16 15520.0/ ! fit btw. 300 and 1400 K with MAE of 4.4%, 10.9% PLOG/9.869E+00 5.24E+14 -1.18 23770.0/ PLOG/9.869E+00 9.62E+06 -0.02 14970.0/ ! fit btw. 300 and 1700 K with MAE of 5.7%, 13.2% PLOG/9.869E+01 1.88E+11 -0.06 22820.0/ PLOG/9.869E+01 1.03E+03 1.35 14190.0/ ! fit btw. 300 and 2000 K with MAE of 5.2%, 12.0% ! !Alternative Isomerization (same rate parameters as class 15) ! !CPTQ2QJ<=>CPT1Q2Q3J 4.63E+01 2.71 19600 !6-memebered ring TS DEG=4 ! PLOG/9.869E-04 6.74E+06 0.53 19350.0/ ! PLOG/9.869E-04 1.92E+04 0.00 13810.0/ ! fit btw. 300 and 750 K with MAE of 0.2%, 0.3% ! PLOG/9.869E-03 3.99E+18 -2.89 24560.0/ ! PLOG/9.869E-03 1.76E+08 -0.85 16140.0/ ! fit btw. 300 and 900 K with MAE of 0.4%, 0.8% ! PLOG/9.869E-02 1.79E+22 -3.79 27100.0/ ! PLOG/9.869E-02 1.10E+13 -2.23 17960.0/ ! fit btw. 300 and 1100 K with MAE of 2.2%, 3.9% ! PLOG/9.869E-01 1.36E+19 -2.64 26980.0/ ! PLOG/9.869E-01 1.62E+10 -1.16 17720.0/ ! fit btw. 300 and 1400 K with MAE of 4.4%, 10.9% ! PLOG/9.869E+00 5.24E+14 -1.18 25970.0/ ! PLOG/9.869E+00 9.62E+06 -0.02 17170.0/ ! fit btw. 300 and 1700 K with MAE of 5.7%, 13.2% ! PLOG/9.869E+01 1.88E+11 -0.06 25020.0/ ! PLOG/9.869E+01 1.03E+03 1.35 16390.0/ ! fit btw. 300 and 2000 K with MAE of 5.2%, 12.0% !CPTQ2QJ<=>CPT1Q2Q4J 2.315E+01 2.71 19600 !6-membered ring (DEG=2) ! PLOG/9.869E-04 3.37E+06 0.53 19350.0/ ! PLOG/9.869E-04 0.96E+04 0.00 13810.0/ ! fit btw. 300 and 750 K with MAE of 0.2%, 0.3% ! PLOG/9.869E-03 2.00E+18 -2.89 24560.0/ ! PLOG/9.869E-03 0.88E+08 -0.85 16140.0/ ! fit btw. 300 and 900 K with MAE of 0.4%, 0.8% ! PLOG/9.869E-02 0.89E+22 -3.79 27100.0/ ! PLOG/9.869E-02 0.55E+13 -2.23 17960.0/ ! fit btw. 300 and 1100 K with MAE of 2.2%, 3.9% ! PLOG/9.869E-01 0.68E+19 -2.64 26980.0/ ! PLOG/9.869E-01 0.81E+10 -1.16 17720.0/ ! fit btw. 300 and 1400 K with MAE of 4.4%, 10.9% ! PLOG/9.869E+00 2.62E+14 -1.18 25970.0/ ! PLOG/9.869E+00 4.81E+06 -0.02 17170.0/ ! fit btw. 300 and 1700 K with MAE of 5.7%, 13.2% ! PLOG/9.869E+01 0.94E+11 -0.06 25020.0/ ! PLOG/9.869E+01 0.51E+03 1.35 16390.0/ ! fit btw. 300 and 2000 K with MAE of 5.2%, 12.0% !CPTQ3QJ<=>CPT1Q3Q2J 1.96E-26 10.93 12960 !5-membered ring (DEG=2) ! PLOG/9.869E-04 1.27E-04 2.18 13470.0/ ! PLOG/9.869E-04 3.56E-15 5.78 11490.0/ ! fit btw. 300 and 460 K with MAE of 0.1%, 0.1% ! PLOG/9.869E-03 4.80E-10 4.27 12750.0/ ! PLOG/9.869E-03 1.06E-22 9.68 19490.0/ ! fit btw. 300 and 500 K with MAE of 0.1%, 0.2% ! PLOG/9.869E-02 2.08E-15 6.29 12160.0/ ! PLOG/9.869E-02 0.97E-24 10.81 21130.0/ ! fit btw. 300 and 550 K with MAE of 0.2%, 0.4% ! PLOG/9.869E-01 2.85E+11 -0.00 35730.0/ ! PLOG/9.869E-01 0.63E-25 10.10 10620.0/ ! fit btw. 300 and 650 K with MAE of 0.6%, 1.1% ! PLOG/9.869E+00 1.06E-31 12.41 10690.0/ ! PLOG/9.869E+00 3.16E-02 0.00 9653.0/ ! fit btw. 300 and 800 K with MAE of 1.4%, 2.7% ! PLOG/9.869E+01 1.37E-09 5.77 19650.0/ ! PLOG/9.869E+01 0.63E+10 -2.02 17510.0/ ! fit btw. 300 and 1000 K with MAE of 0.8%, 1.6% !CPTQ3QJ<=>CPT1Q3Q4J 4.63E+01 2.71 19600 !6-memebered ring TS DEG=4 ! PLOG/9.869E-04 6.74E+06 0.53 19350.0/ ! PLOG/9.869E-04 1.92E+04 0.00 13810.0/ ! fit btw. 300 and 750 K with MAE of 0.2%, 0.3% ! PLOG/9.869E-03 3.99E+18 -2.89 24560.0/ ! PLOG/9.869E-03 1.76E+08 -0.85 16140.0/ ! fit btw. 300 and 900 K with MAE of 0.4%, 0.8% ! PLOG/9.869E-02 1.79E+22 -3.79 27100.0/ ! PLOG/9.869E-02 1.10E+13 -2.23 17960.0/ ! fit btw. 300 and 1100 K with MAE of 2.2%, 3.9% ! PLOG/9.869E-01 1.36E+19 -2.64 26980.0/ ! PLOG/9.869E-01 1.62E+10 -1.16 17720.0/ ! fit btw. 300 and 1400 K with MAE of 4.4%, 10.9% ! PLOG/9.869E+00 5.24E+14 -1.18 25970.0/ ! PLOG/9.869E+00 9.62E+06 -0.02 17170.0/ ! fit btw. 300 and 1700 K with MAE of 5.7%, 13.2% ! PLOG/9.869E+01 1.88E+11 -0.06 25020.0/ ! PLOG/9.869E+01 1.03E+03 1.35 16390.0/ ! fit btw. 300 and 2000 K with MAE of 5.2%, 12.0% ! ! !CLASS 28: DECOMP OF CARBONYL HYDROPEROXIDE !RATES SAME AS THOSE USED FOR HYDROPEROXIDE DECOMPOSITION (CLASS 21) CPT1*O2Q=>CO+C2H4+CH2CHO+OH 1.0E+16 0.0 43000 CPT1*O2Q=>C2H4+CH2CO+HCO+OH 1.0E+16 0.0 43000 CPT1*O3Q=>C2H4+CO+CH2CHO+OH 1.0E+16 0.0 43000 CPT1*O3Q=>CH2CO+C2H4+HCO+OH 1.0E+16 0.0 43000 ! !CLASS 29: REACTIONS OF CYCLIC ETHERS CPTYO12+H=>CPT1*O2J+H2 1.2E+6 2.4 1500 !GROUP RATE EXPRESSIONS FOR ABSTRACTION OF TERIARY H FROM ETHERS (OGURA 2007, CBSQB3 AND G3 CALCULATIONS) DEG=2 CPTYO12+OH=>CPT1*O2J+H2O 4.2E+7 1.6 -1600 !GROUP RATE EXPRESSIONS FOR ABSTRACTION OF TERIARY H FROM ETHERS (OGURA 2007, CBSQB3 AND G3 CALCULATIONS) DEG=2 CPTYO12+CH3=>CPT1*O2J+CH4 1.2E-9 6.36 -2107 !RATE RULE FOR TERT. H-ABSTRACTION (SARATHY 2011). EA REDUCED BY 3 KCAL TO ACCOUNT FOR WEAKNESS OF C-H BOND AT THE ALPHA SITE. DEG=2 CPTYO12+HO2=>CPT1*O2J+H2O2 2.60E+3 3.01 9090 !RATE RULE FOR TERT. H-ABSTRACTION (SARATHY 2011). EA REDUCED BY 3 KCAL TO ACCOUNT FOR WEAKNESS OF C-H BOND AT THE ALPHA SITE. DEG=2 PT1N3*O5J<=>CPT1*O2J 1.2E+8 1.05 15800 !1,5 ENDO ADDITION. MATHEU ET AL. IJCK 35: 95\96119 (2003) !PT1N3*O5J<=>C2H3CO+C2H4 126 0.0 16200 !ANALOGY WITH CH2CH2C(O)CH3=C2H4+CH3CO KNOLL, H.; WILHELM, H.-D.; SCHERZER, K. Z. PHYS. CHEM. (LEIPZIG) 1975 VOL 256 PT1N3*O5J<=>C2H3CO+C2H4 1.590E+013 0.063 24086.3 !analOgy witH CH2CH2CHO=C2H4+CHO PLOG/ 0.0010 2.900E+032 -7.240 25687.5/ PLOG/ 0.0100 5.300E+033 -7.280 27100.6/ PLOG/ 0.1000 2.000E+035 -7.410 29027.3/ PLOG/ 1.0000 1.010E+034 -6.700 30018.1/ PLOG/ 10.0000 9.760E+027 -4.630 28923.9/ PLOG/ 100.0000 2.110E+019 -1.850 26239.8/ PLOG/ 1000.0000 1.590E+013 0.063 24086.3/ !CPTYO123J IS A LUMPED SPECIES. CPTYO12+H<=>CPTYO123J+H2 3.9E+06 2.40 4471 !RATE RULE FOR SEC. H-ABSTRACTION BY H FROM ALKANES (SARATHY 2011) DEG=6 CPTYO12+OH<=>CPTYO123J+H2O 1.4E+08 1.61 -35 !RATE RULE FOR SEC. H-ABSTRACTION BY OH FROM ALKANES (SARATHY 2011) DEG=6 CPTYO12+CH3<=>CPTYO123J+CH4 4.54 3.46 5481 !RATE RULE FOR SEC. H-ABSTRACTION BY CH3 FROM ALKANES (SARATHY 2011) DEG=6 CPTYO12+HO2<=>CPTYO123J+H2O2 1.89E+2 3.37 13720 !RATE RULE FOR SEC. H-ABSTRACTION BY HO2 FROM ALKANES (SARATHY 2011) DEG=6 CPTYO123J<=>CYC5O1EN5J 1.0E+20 -1.7 36940 !ANALOGY WITH CYC5H9<=>C5H91-5 AWAN 2011 SHOCKTUBE CYCLOPENTYL DATA. PLOG/ 0.1 1.3E+17 -2 26680 / PLOG/ 1 1.4E+18 -2 28944 / PLOG/ 10 1.6E+19 -2 31788 / PLOG/ 100 3.1E+19 -1.8 34426 / PLOG/ 1000 1.0E+20 -1.7 36940 / CPTYO123J<=>CYC51EN3OJ 1.0E+20 -1.7 23295 !ANALOGY WITH C-O SCISSION RATE OF N-DBE RASHIDI SYMPOSIUM PAPER (TS 15). !EA IS INCREASED BY 0.9KCAL, RING STRAIN ENERGY DIFFERENCE BETWEEN CYCLOPENTENE AND CYCLOPENTANE !A and n frOm HigH pressur limit rate Of Awan fOr CyC5H9<=>C5H91-5 CYC5O1EN5J<=>C4H6CHO4-5 1.0E+20 -1.7 31255 !ANALOGY WITH C-O SCISSION RATE OF N-DBE RASHIDI SYMPOSIUM PAPER (TS 17). !EA IS INCREASED BY 8.86KCAL, THE BDE DIFFERENCE BETWEEN O-C(SP3) AND O-C(SP2) !A and n frOm HigH pressur limit rate Of Awan fOr CyC5H9<=>C5H91-5 CYC5O1EN5J<=>C2H3OC3H4A 2.24E+15 -0.032 15840 !ANALOGY WITH C-O SCISSION RATE OF N-DBE RASHIDI SYMPOSIUM PAPER (TS 16) !EA IS REDUCED BY 14.37KCAL, TO ACCOUNT FOR ALLYL STABILIZATION ENERGY !A and n analOgy witH reverse Of C6H11-1=CHXRAD C2H3OC3H4A<=>C2H3CHO+C2H3 3.6E+12 0.2 31255 !ANALOGY WITH C-O SCISSION RATE OF N-DBE RASHIDI SYMPOSIUM PAPER (TS 17). !EA IS INCREASED BY 8.86KCAL, THE BDE DIFFERENCE BETWEEN O-C(SP3) AND O-C(SP2) ! !CLASS 30: DECOMPOSITION OF ALDEHYDES AND KETONES !ANALOGY WITH C2H5CHO+...=C2H5CO+... !C2H3CHO+H<=>C2H3CO+H2 4.0E+13 0.0 4200 !C2H3CHO+O<=>C2H3CO+OH 5.0E+12 0.0 1790 !C2H3CHO+OH<=>C2H3CO+H2O 2.69E+10 0.76 -340 !C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+6 1.780 5911 !C2H3CHO+HO2<=>C2H3CO+H2O2 2.8E+12 0.0 13600 !C2H3CHO+CH3O<=>C2H3CO+CH3OH 1.0E+12 0.0 3300 !C2H3CHO+CH3O2<=>C2H3CO+CH3O2H 3.01E+12 0.0 11920 C2H3CHO+C2H5<=>C2H3CO+C2H6 1.0E+12 0.0 8000 !C2H3CO<=>CO+C2H3 2.46E+23 -3.208 17550 !ANALOGY WITH C2H5CO<=>C2H5+CO !PENT16AL1J<=>CO+C3H6CHO-1 2.46E+23 -3.208 17550 !ANALOGY WITH C2H5CO<=>C2H5+CO !PENT12AL5J<=>CH2CXOCHO+C2H4 9.12E+11 0.31 27238 !C-C SCISSION RATE OF PRIMARY ALKYL RADICAL FROM TSANG ET AL. 2009 PROC. COMBUST. INST. 32 131-138 !CH2CXOCHO<=>CH2CO+HCO 1E+13 0.0 28000 !ANALOGY WITH CH2C(O)CH3=CH2CO+CH3. !SATO, K.; HIDAKA, Y. COMBUST. FLAME 2000 VOL 122 291 - 311 !PENT13AL5J<=>CJXOCH2CHO+C2H4 1.59E+13 0.063 24086 !ANALOGY WITH CH2CH2CHO<=>C2H4+HCO !PLOG/ 0.0010 2.900E+032 -7.240 25687.5/ !PLOG/ 0.0100 5.300E+033 -7.280 27100.6/ !PLOG/ 0.1000 2.000E+035 -7.410 29027.3/ !PLOG/ 1.0000 1.010E+034 -6.700 30018.1/ !PLOG/ 10.0000 9.760E+027 -4.630 28923.9/ !PLOG/ 100.0000 2.110E+019 -1.850 26239.8/ !PLOG/ 1000.0000 1.590E+013 0.063 24086.3/ !CJXOCH2CHO<=>CO+CH2CHO 2.46E+23 -3.208 17550 !ANALOGY WITH C2H5CO<=>C2H5+CO !PENT14AL5J<=>CH2CO+CH2CH2CHO 1E+13 0.0 28000 !ANALOGY WITH CH2C(O)CH3=CH2CO+CH3. SATO, K.; HIDAKA, Y. COMBUST. FLAME 2000 VOL 122 291 - 311 PT1N3Q5J=>C2H3CHO+C2H4+OH 4.5E+06 0.8 14966 !ANALOGY WITH CHX1Q3J => HEXE5ENAL+OH ZADOR 2009 PLOG/ 1 5.86E+19 -3.4 19566 / !EA REDUCED BY 2.65 KCAL, THE ENERGY DIFFERENCE BETWEEN 1O AND 2O RADS PLOG/ 2 1.04E+17 -2.5 18725 / !A DIVIDED BY 8^3 TO ACCOUNT FOR DIFF. IN ROTORS PLOG/ 5 1.76E+10 -0.4 16243 / PLOG/ 10 1.8E+08 0.3 15531 / PLOG/ 20 2.4E+07 0.5 15232 / PLOG/ 30 6.6E+06 0.7 15020 / PLOG/ 40 4.1E+06 0.8 14944 / PLOG/ 50 4.5E+06 0.8 14966 / PT1N4Q5J<=>C5H81-4+HO2 4.35E+22 -3.2 18953 !ANALOGY WITH CHX1Q2J => CYCHEXENE + HO2 ZADOR 2009 PLOG/ 1 1.13E+13 -0.8 12845.0 / !EA REDUCED BY 2.65 KCAL, THE ENERGY DIFFERENCE BETWEEN 1O AND 2O RADS PLOG/ 2 1.84E+11 -0.1 12776.0 / !A DIVIDED BY 8 TO ACCOUNT FOR DIFF. IN ROTORS PLOG/ 5 4.08E+18 -2.3 15581.0 / PLOG/ 10 4.66E+20 -2.8 16930.0 / PLOG/ 20 1.39E+22 -3.2 18069.0 / PLOG/ 30 5.05E+22 -3.3 18607.0 / PLOG/ 40 5.31E+22 -3.3 18830.0 / PLOG/ 50 4.35E+22 -3.2 18953.0 / PT1N4Q5J=>C2H3CHO+C2H4+OH 7.157E+16 -1.42 29410 !ANALOGY WITH C5H91-5<=>C2H4+C3H5-A. EA INCREASED BY 11.66 KCAL PT1N1Q5J=>C2H3CHO+C2H4+OH 7.157E+16 -1.42 17750 !ANALOGY WITH C5H91-5<=>C2H4+C3H5-A END !-------------------------------------------------------------------------------!