From 9f30a5b91e14bd6ceca2c14f60dd85a7a63ea0bf Mon Sep 17 00:00:00 2001 From: FAGES Timothee <timothee.fages@univ-lorraine.fr> Date: Fri, 3 May 2024 17:26:22 +0000 Subject: [PATCH] Upload New File --- Exemple/AA.mech | 5775 +++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 5775 insertions(+) create mode 100644 Exemple/AA.mech diff --git a/Exemple/AA.mech b/Exemple/AA.mech new file mode 100644 index 0000000..e4d144a --- /dev/null +++ b/Exemple/AA.mech @@ -0,0 +1,5775 @@ +!Alkylaromatics_Mechanism_ v2.1 +! +!BASED ON ARAMCO Base Chemistry 1.3 +!LLNL n-heptane +!METCALFE/MEHL Toluene 1.0 +!PROPYL/BUTYLBENZENE 1.4 +! +!Future releases will report only the Alkylaromatics version number +! +!References: +! +!D. Darcy, C.J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, W.K. Metcalfe, T. Niass, S.S. Ahmed, C.K. Westbrook, H.J. Curran, Combustion and Flame 159 (2012) 2219�2232 +!D. Darcy, M. Mehl, J.M. Simmie, J. W�rmel, W.K. Metcalfe, C.K. Westbrook, W.J. Pitz, H.J. Curran, Proc. Combust. Inst, Volume 34, Issue 1, 2013, Pages 411�418 +!H. Nakamura, D. Darcy, M. Mehl, C.J. Tobin, W.K. Metcalfe, W.J. Pitz, C.K. Westbrook, H.J. Curran, Combustion and Flame 161 (2014) 49-64 +!D. Darcy, H. Nakamura, C.J. Tobin, M. Mehl, W.K. Metcalfe, W.J. Pitz, C.K. Westbrook, H.J. Curran, Combustion and Flame 161 (2014) 65-74 +!M. Mehl, O. Herbinet, P. Dirrenberger, R. Bounaceur, P.-A. Glaude, F. Battin-Leclerc, W. J. Pitz, "Experimental and Modeling Study of Burning Velocities for Alkyl Aromatic Components Relevant to Diesel Fuels", submitted to the 35th Interntiona Symposium on Combustion + +! +!-----------------------------------------------------------------------------! +ELEMENTS +C +H +N +O +AR +HE +END +!-----------------------------------------------------------------------------! +SPECIES + + +C6H5CH2CH2OO +C6H5CHOOCH3 +FULVENE NAPH C6H5CH2 C3H2 C3H2(S) O-C6H4 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 + +IND +C10H9 +C10H10 +C10H10 +C10H9 +VK +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 CH3CHCHCHO 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 C*CCJC*O OC4H6O +OC4H5O HOCO HOC*CC*O HOC*CCJ*O +O2CCHOOJ + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + +! 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 + + + + + + +AC6H5C4H8 BC6H5C4H8 CC6H5C4H8 DC6H5C4H8 DPHSECB +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 +BIPHENYL +C10H9 C10H10 C6H4C2H A1C2HAC +A2-X A2O A2OH A1C2H3AC INDENYL +INDENOXY PHNTHRN + +! +! + +END +!-------------------------------------------------------------------------------! +REACTIONS + + +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=O-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) + + + + + +C6H6+H=FULVENE+H 8.43E+32 -4.95 51244.0 +FULVENE=C6H6 2.95E+31 -4.97 88470.0 !PITZ2001 +FULVENE=C6H5+H 8.51E+24 -2.51 113300.0 !PITZ2001 + + + + + + + + + + + + + +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<=>M+OH* 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 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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<=>CH3CHCHCHO 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 +CH3CHCHCHO<=>C3H6+CO 3.900E+014 0.000 69000.0 +CH3CHCHCHO+H<=>CH2CHCHCHO+H2 1.700E+005 2.500 2490.0 +CH3CHCHCHO+H<=>CH3CHCHCO+H2 1.000E+005 2.500 2490.0 +CH3CHCHCHO+H<=>CH3+C2H3CHO 4.000E+021 -2.390 11180.0 +CH3CHCHCHO+H<=>C3H6+HCO 4.000E+021 -2.390 11180.0 +CH3CHCHCHO+CH3<=>CH2CHCHCHO+CH4 2.100E+000 3.500 5675.0 +CH3CHCHCHO+CH3<=>CH3CHCHCO+CH4 1.100E+000 3.500 5675.0 +CH3CHCHCHO+C2H3<=>CH2CHCHCHO+C2H4 2.210E+000 3.500 4682.0 +CH3CHCHCHO+C2H3<=>CH3CHCHCO+C2H4 1.110E+000 3.500 4682.0 +CH3CHCHCO<=>C3H5-S+CO 1.000E+014 0.000 30000.0 +CH3CHCHCO+H<=>CH3CHCHCHO 1.000E+014 0.000 0.0 +CH2CHCHCHO<=>C3H5-A+CO 1.000E+014 0.000 25000.0 +CH2CHCHCHO+H<=>CH3CHCHCHO 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 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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 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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 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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 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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+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 +C6H2+H<=>C6H3 1.100E+030 -4.920 10800.0 +C6H3+H<=>C4H2+C2H2 2.800E+023 -2.550 10780.0 +C6H3+H<=>L-C6H4 3.400E+043 -9.010 12120.0 +C6H3+H<=>C6H2+H2 3.000E+013 0.000 0.0 +C6H3+OH<=>C6H2+H2O 4.000E+012 0.000 0.0 +L-C6H4+H<=>C6H5 1.700E+078 -19.720 31400.0 +L-C6H4+H<=>C-C6H4+H 1.400E+054 -11.700 34500.0 +L-C6H4+H<=>C6H3+H2 1.330E+006 2.530 9240.0 +L-C6H4+OH<=>C6H3+H2O 3.100E+006 2.000 430.0 +C-C6H4+H<=>C6H5 2.400E+060 -13.660 29500.0 +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 + + + +!TOLUENE SUBMECHANISM!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!BASED ON HP LIM OF ADDITION REACTION FROM KLIPPENSTEIN +!PROC. COMBUST. INST 31 (2007) 221-229 +C6H5CH3(+M) = C6H5CH2+H(+M) 2.78E+15 0.17 9.1168E+04 + LOW/1.00E+98 -22.855 9.9882E+04/ + TROE/6.547194E-02 1.511253E+01 9.999996E+09 7.596123E+07/ + +!BASED ON HP LIM OF ADDITION REACTION FROM KLIPPENSTEIN +!PROC. COMBUST. INST 31 (2007) 221-229 +C6H5CH3(+M) = C6H5+CH3(+M) 1.95E+27 -3.16 1.07447E+05 + LOW/1.00E+98 -22.966 1.2208E+05/ + TROE/7.054562E-01 9.999989E+09 4.599180E+02 8.213938E+09/ + +!OEHSCHLAGER C&F (2006)195-208 +C6H5CH3+O2 = C6H5CH2+HO2 2.18E+7 2.5 46045.0 + +!BAULCH,D.L.; COBOS,C.J. +!EVALUATED KINETIC DATA FOR COMBUSION MODELLING. SUPPLEMENT I +!J. PHYS. CHEM. REF. DATA 23, 847-1033 (1994) +C6H5CH3+HO2 = C6H5CH2+H2O2 3.97E+11 0.00 14069.38 + +!OEHLSCHLAEGER, J. PHYS. CHEM. A, VOL. 110, NO. 32, 2006 +C6H5CH3+H = C6H5CH2+H2 6.47E+0 3.98 3384.0 + +!TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI +!J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 +C6H5CH3+OH = C6H5CH2+H2O 1.770E+05 2.39 -602.0 + +!HOFFMANN,A.; KLATT,M.; WAGNER,H.GG. +!Z. PHYS. CHEM. (NEUE FOLGE) 168, 1-12 (1990) +C6H5CH3+O = C6H5CH2+OH 6.3E+11 0.0 0.0 + +!2 PARAMETER FIT TO AVAILABLE RATE DATA ON NIST KINETIC DATA BASE (ONLINE) +C6H5CH3+CH3 = C6H5CH2+CH4 2.939E+11 0.0 9245.0 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C6H5CH3+HCO = C6H5CH2+CH2O 3.77E+13 0.0 23787.4 + +!3 PARAMETER FIT FROM NIST ONLINE DATA BASE. VERY LIMITED DATA SET. +!C6H5CH3+C6H5 = C6H6+C6H5CH2 2.68E-01 3.95 877.06 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+C2H3 = C6H5CH2+C2H4 4.0E+12 0.0 8000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+C3H5-A = C6H5CH2+C3H6 1.6E+12 0.0 15100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+C3H3 = C6H5CH2+C3H4-P 1.6E+12 0.0 15100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+C4H5-I = C6H5CH2+C4H6 1.6E+12 0.0 15100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+C4H5-N = C6H5CH2+C4H6 1.6E+12 0.0 15100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+C5H5 = C6H5CH2+C5H6 1.6E+12 0.0 11100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+C6H5 = C6H5CH2+C6H6 7.9E+13 0.0 12000.0 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C6H5CH3+C6H5O=C6H5CH2+C6H5OH 5.43E+12 0.00 20923.0 !TST,SAKAI + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+C6H4CH3 = C6H5CH2+C6H5CH3 7.9E+13 0.0 12000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+OC6H4CH3 = C6H5CH2+HOC6H4CH3 1.6E+11 0.0 15100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+C6H5CH2OO = C6H5CH2+BZCOOH 4.0E+11 0.0 14000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+C6H5CH2O = C6H5CH2+C6H5CH2OH 1.6E+11 0.0 11100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+HOC6H4CH2 = C6H5CH2+HOC6H4CH3 1.6E+11 0.0 15100.0 + +!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 +C6H5CH3+H = C6H4CH3+H2 5.0E+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 *5/6 TO ACCOUNT FOR ONE POSITION MISSING +C6H5CH3+O = C6H4CH3+OH 1.66E+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 *5/6 TO ACCOUNT FOR ONE POSITION MISSING +C6H5CH3+OH = C6H4CH3+H2O 1.33E+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 +C6H5CH3+HO2 = C6H4CH3+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 +C6H5CH3+CH3 = C6H4CH3+CH4 1.6E+12 0.0 15000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH3+O = OC6H4CH3+H 1.7E+13 0.0 3600.0 + +!TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI +!J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 +!BENZENE A-FACTOR *5/6 TO ACCOUNT FOR ONE POSITION MISSING +C6H5CH3+OH = HOC6H4CH3+H 110.0 3.25 5590.0 + +!ELLIS, C.; SCOTT, M.S.; WALKER, R.W., +!COMBUST. FLAME 132, 291-304 (2003) +C6H5CH3+H = C6H6+CH3 9.494E+05 2.00 944.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2 => C5H5+C2H2 6.0E+13 0.0 70000.0 ! + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2 = C3H3+C4H4 2.0E+14 0.0 83600.0 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C6H5CH2+O = C6H5CHO+H 2.11E+14 0.0 0.0 !SAKAI + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C6H5CH2+O = C6H5+CH2O 1.19E+14 0.0 0.0 !SAKAI + +!HIPPLER, H.; REIHS, C.; TROE, J., +!SYMP. INT. COMBUST. PROC., 23 37-43, 1991 +C6H5CH2+OH = C6H5CH2OH 2.0E13 0.0 0.0 + + +!WKM +!3 PARAM FIT TO THE TWO EXPRESSIONS ABOVE, +!CREATES ERRORS BUT NOT IMPORTANT. +C6H5CH2+HO2 = BZCOOH 6.75E+44 -17.47518 -45232.0 + +!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) +C6H5CH2+HO2 = C6H5CH2O+OH 1.0E+13 0.0 0.0 + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5CH2+CH3 = C6H5C2H5 1.19E+13 0.0 221.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H4CH3+O2 = OC6H4CH3+O 2.6E13 0.0 6100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H4CH3+O2 = O-C6H4O2+CH3 3.0E+13 0.0 9000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H4CH3+H = C6H5CH3 1.0E+14 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H4CH3+H = C6H5CH2+H 1.0E+13 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H4CH3+O = OC6H4CH3 1.0E+14 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H4CH3+OH = HOC6H4CH3 1.0E+13 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H4CH3+HO2 = OC6H4CH3+OH 5.0E+12 0.0 0.0 + +!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%) +C6H5CH2OO(+M) = C6H5CH2+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/ + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OO+H = BZCOOH 1.0E+14 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OO+HO2 = BZCOOH+O2 2.0E+11 0.00 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OO+C6H5CH2OO = C6H5CH2OH+C6H5CHO+O2 1.4E+10 0.0 -720.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OO+C6H5CH2OO = C6H5CH2O+C6H5CH2O+O2 6.3E+10 0.0 -720.0 + +!WKM +!ESTIMATED +C6H5CH2O+OH = BZCOOH 2.0E13 0.0 0.0 + +!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 +C6H5CH2O = C6H5CHO+H 1.99E+13 0.0 18728.0 !SAKAI,HPLIMIT +C6H5CH2O = C6H5+CH2O 8.55E+13 0.0 26017.0 !SAKAI,HPLIMIT + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2O+O2 = C6H5CHO+HO2 6.0E+10 0.0 1600.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +OC6H4CH3 = C6H6+CO+H 7.6E+11 0.0 43800.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +OC6H4CH3+H = HOC6H4CH3 1.0E+14 0.0 0.0 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C6H5CH2+C6H5CH2 = C14H14 5.00E+12 0.0 454.0 !OEHLSCHLAEGER2005 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H14 = C14H13+H 1.00E+16 0.0 83660.0 !OEHLSCHLAEGER2005 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H14+H = C14H13+H2 3.16E+12 0.0 0.0 !OEHLSCHLAEGER2005 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H14+O2 = C14H13+HO2 2.80E+12 0.0 35000.0 !OEHLSCHLAEGER2005 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H14+O = C14H13+OH 8.40E+11 0.0 -2000.0 !OEHLSCHLAEGER2005 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H14+OH = C14H13+H2O 7.00E+09 1.0 -1100.0 !OEHLSCHLAEGER2005 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H14+HO2 = C14H13+H2O2 5.40E+11 0.0 12000.0 !OEHLSCHLAEGER2005 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H14+CH3 = C14H13+CH4 2.20E+12 0.0 9100.0 !OEHLSCHLAEGER2005 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C14H14+C3H5-A = C14H13+C3H6 2.2E+12 0.0 9100.0 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H14+C6H5CH2 = C14H13+C6H5CH3 2.20E+11 0.0 9100.0 !OEHLSCHLAEGER2005 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H14+C6H5 = C14H13+C6H6 1.06E+14 0.0 9949.0 !BOUNACEUR2005,TABLEV ESTIMATED AA + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H14+C6H5O = C14H13+C6H5OH 5.43E+12 0.0 20923.0 !EQUAL TO C6H5CH3+C6H5O + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H13 = C14H12+H 7.90E+15 0.0 51864.0 !OEHLSCHLAEGER2005 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H13+O2 = C6H5CHO+C6H5CH2O 3.94E+50 -11.5 4.225E+04 !C2H5+O2,A-FACTOR*(4/5) + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H13+HO2 = C6H5CH2+C6H5CHO+OH 1.920E+13 0.0 0.0 !EQUAL TO C2H5+HO2 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H12+O2 = HO2+C14H11 4.00E+13 0.0 58200.0 !EQUAL TO C2H4+O2=C2H3+HO2 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H12+H = C14H11+H2 8.42E-03 4.62 2583.0 !EQUAL TO C2H4+H=C2H3+H2 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H12+OH = C14H11+H2O 2.02E+13 0.0 5955.0 !EQUAL TO C2H4+OH=C2H3+H2O + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H12+O = C6H5CO+C6H5CH2 7.95E+03 1.66 657.4 ! + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H11 => C6H5+C2H+C6H5 1.074E+25 -2.217 88474.6 ! + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C14H11+O2 = C6H5CO+C6H5CHO 1.70E+29 -5.31 6500.0 !EQUAL TO C2H3+O2=CH2O+HCO + +!WKM +!ESTIMATED +C14H12+O = C14H11+OH 4.2E+11 0.0 -1940.0 + +!WKM +!ESTIMATED +C14H12+HO2 = C14H11+H2O2 2.7E+11 0.0 11640.0 + +!WKM +!ESTIMATED +C14H12+CH3 = C14H11+CH4 1.1E+12 0.0 8827.0 + +!WKM +!ESTIMATED +C14H12+C3H5-A = C14H11+C3H6 1.1E+12 0.0 8827.0 + +!WKM +!ESTIMATED +C14H12+C6H5O = C14H11+C6H5OH 5.43E+12 0.0 20923.0 + +!WKM +!ESTIMATED +C14H12+C6H5CH2 = C14H11+C6H5CH3 1.1E+11 0.0 8827.0 + +!WKM +!LOW T CHEM OF BIBENZYL + +!WKM +!ESTIMATED +C14H13+O2 = C14H13OO 8.0E+12 0.0 0.0 + +!WKM +!ESTIMATED +C14H13+HO2 = C14H13O+OH 7.0E+12 0.0 -1000.0 + +!WKM +!ESTIMATE FROM LLNL N-HEPTANE +C6H5CH2+C6H5CHO = C14H13O 1.0E+11 0.0 12900.0 !C7H15O-4=NC3H7CHO+NC3H7 + +!WKM +!ESTIMATED +C14H13OOH+C6H5CH2 = C14H13OO+C6H5CH3 1.44E+10 0.0 17700.0 + +!WKM +!ESTIMATE FROM LLNL N-HEPTANE +C14H13OO+HO2 = C14H13OOH+O2 1.750E+10 0.0 -3.275E+03 !C7H15O2-1+HO2=C7H15O2H-1+O2 + +!WKM +!ESTIMATE FROM LLNL N-HEPTANE +C14H13OO+H2O2 = C14H13OOH+HO2 2.400E+12 0.0 1.000E+04 !H2O2+C7H15O2-1=HO2+C7H15O2H-1 + +!WKM +!ESTIMATED +C14H13O+OH = C14H13OOH 2.0E+13 0.0 0.0 + +!WKM +!ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE +!C&F 114: 149-177 (1998) +C14H13OO = C14H12OOH 2.59E+12 0.0 21374.0 + +!WKM +!ESTIMATE FROM LLNL N-HEPTANE +C14H12+HO2 = C14H12OOH 1.0E+11 0.0 10530.0 + +!WKM +!ESTIMATE FROM LLNL N-HEPTANE +C14H12OOH+O2 = C14H12O2H-1O2 8.0E+12 0.0 0.0 + +!WKM +!ESTIMATE FROM LLNL N-HEPTANE +C14H12O2H-1O2 = C14H11O-1O2H+OH 1.295E+12 0.0 18374.0 + +!WKM +!ESTIMATE FROM LLNL N-HEPTANE +C14H11O-1O2H = C6H5CHO+C6H5CO+OH 1.0E+16 0.0 43000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO = C6H5CO+H 4.0E+15 0.0 83700.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+O2 = C6H5CO+HO2 7.0E+11 0.0 39500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+H = C6H6+HCO 5.8E+13 0.0 8100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+H = C6H5CO+H2 4.0E+13 0.0 3200.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+O = C6H5CO+OH 6.0E+12 0.0 1800.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+OH = C6H5CO+H2O 7.8E+12 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+HO2 = C6H5CO+H2O2 3.0E+12 0.0 11000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+CH3 = C6H5CO+CH4 2.0E-6 5.6 1500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+C2H5 = C6H5CO+C2H6 1.3E+12 0.0 7500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+C3H5-A = C6H5CO+C3H6 1.3E+12 0.0 11500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+C4H5-I = C6H5CO+C4H6 1.3E+12 0.0 11500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+C4H5-N = C6H5CO+C4H6 1.3E+12 0.0 7500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+C5H5 = C6H5CO+C5H6 1.3E+11 0.0 11500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+C6H5 = C6H5CO+C6H6 1.3E+11 0.0 11500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+C6H5CH2 = C6H5CO+C6H5CH3 1.3E+11 0.0 11500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+C6H5O = C6H5CO+C6H5OH 1.3E+11 0.0 11500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+OC6H4CH3 = C6H5CO+HOC6H4CH3 1.3E+11 0.0 11500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHO+HOC6H4CH2 = C6H5CO+HOC6H4CH3 1.3E+11 0.0 11500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CO = C6H5+CO 4.0E+14 0.0 29500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+O2 = OC6H4CH3+HO2 1.0E+13 0.0 38900.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+O2 = HOC6H4CH2+HO2 2.1E+12 0.0 39700.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+H = C6H5OH+CH3 5.8E+13 0.0 8100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+H = OC6H4CH3+H2 1.2E+14 0.0 12400.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+O = OC6H4CH3+OH 1.3E+13 0.0 2900.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+OH = OC6H4CH3+H2O 1.4E+8 1.4 -960.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+HO2 = OC6H4CH3+H2O2 1.0E+12 0.0 10000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+CH3 = OC6H4CH3+CH4 1.8E+11 0.0 7700.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C6H5 = OC6H4CH3+C6H6 4.9E+12 0.0 4400.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C5H5 = OC6H4CH3+C5H6 4.9E+11 0.0 9400.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C3H5-A = OC6H4CH3+C3H6 4.9E+11 0.0 9400.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C4H5-I = OC6H4CH3+C4H6 4.9E+11 0.0 9400.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C4H5-N = OC6H4CH3+C4H6 4.9E+11 0.0 9400.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C6H5O = OC6H4CH3+C6H5OH 4.9E+11 0.0 9400.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+H = HOC6H4CH2+H2 1.2E+14 0.0 8400.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+O = HOC6H4CH2+OH 6.3E+11 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+OH = HOC6H4CH2+H2O 5.2E+9 1.0 870.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+HO2 = HOC6H4CH2+H2O2 4.0E+11 0.0 14000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+CH3 = HOC6H4CH2+CH4 1.6E+12 0.0 11100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C3H5-A = HOC6H4CH2+C3H6 1.6E+12 0.0 15100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C3H3 = HOC6H4CH2+C3H4-P 1.6E+12 0.0 15100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C4H5-I = HOC6H4CH2+C4H6 1.6E+12 0.0 15100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C4H5-N = HOC6H4CH2+C4H6 1.6E+12 0.0 11100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C5H5 = HOC6H4CH2+C5H6 1.6E+11 0.0 15100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C6H5 = HOC6H4CH2+C6H6 7.9E+13 0.0 12000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C6H5O = HOC6H4CH2+C6H5OH 1.6E+11 0.0 15100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C6H4CH3 = OC6H4CH3+C6H5CH3 7.9E+13 0.0 12000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+OC6H4CH3 = HOC6H4CH2+HOC6H4CH3 1.6E+11 0.0 15100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C6H5CH2OO = HOC6H4CH2+BZCOOH 4.0E+11 0.0 14000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH3+C6H5CH2O = HOC6H4CH2+C6H5CH2OH 1.6E+11 0.0 11100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH2+O2 = HOC6H4CH2OO 4.6E+11 0.0 -380.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH2+O2 = HOC6H4CH2O+O 6.3E+12 0.0 40000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH2+H = HOC6H4CH3 1.0E+14 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH2+HO2 = HOC6H4CH2OOH 5.0E+12 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH2+CH3 = C6H5OH+C2H4 5.0E+12 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH2OO = HOC6H4CHO+OH 3.4E+9 1.0 37500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH2O = HOC6H4CHO+H 2.0E+13 0.0 27500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CH2O+O2 = HOC6H4CHO+HO2 6.0E+10 0.0 1600.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CHO+H = HOC6H4CO+H2 4.0E+13 0.0 3200.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CHO+O = HOC6H4CO+OH 6.0E+12 0.0 1800.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CHO+OH = HOC6H4CO+H2O 7.8E+12 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CHO+HO2 = HOC6H4CO+H2O2 3.0E+12 0.0 11000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CHO+CH3 = HOC6H4CO+CH4 2.0E-6 5.6 1500.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +HOC6H4CO = C6H5O+CO 4.0E+14 0.0 29500.0 + +!WKM +!ESTIMATED +HOC6H4CH2O+OH = HOC6H4CH2OOH 2.0E+13 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+O2 = C6H5CHOH+HO2 1.4E+12 0.0 34000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+O2 = C6H5CH2O+HO2 2.0E+14 0.0 41400.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+H = C6H6+CH2OH 5.8E+13 0.0 8100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+H = C6H5CHOH+H2 8.0E+13 0.0 6400.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+O = C6H5CHOH+OH 4.2E+11 0.0 -2000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+OH = C6H5CHOH+H2O 3.9E+9 1.0 -1100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+HO2 = C6H5CHOH+H2O2 2.7E+11 0.0 12000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+CH3 = C6H5CHOH+CH4 1.1E+12 0.0 9100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+C3H3 = C6H5CHOH+C3H4-P 1.1E+12 0.0 13100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+C3H5-A = C6H5CHOH+C3H6 1.1E+12 0.0 13100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+C4H5-I = C6H5CHOH+C4H6 1.1E+12 0.0 13100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+C4H5-N = C6H5CHOH+C4H6 1.1E+12 0.0 13100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+C5H5 = C6H5CHOH+C5H6 1.1E+12 0.0 9100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+C6H5 = C6H5CHOH+C6H6 5.2E+13 0.0 10000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+C6H5O = C6H5CHOH+C6H5OH 1.1E+11 0.0 13100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+C6H5CH2 = C6H5CHOH+C6H5CH3 1.1E+11 0.0 13100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+C6H4CH3= C6H5CHOH+C6H5CH3 5.2E+13 0.0 10000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+OC6H4CH3 = C6H5CHOH+HOC6H4CH3 1.1E+11 0.0 13100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+HOC6H4CH2 = C6H5CHOH+HOC6H4CH3 1.1E+11 0.0 13100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2OH+C6H5CH2O = C6H5CHOH+C6H5CH2OH 1.1E+11 0.0 9100.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHOH = C6H5CHO+H 2.0E+14 0.0 23300.0 + + +C6H5C2H5+O2=C6H5CH2CH2+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. +C6H5C2H5+O2=C6H5CHCH3+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. + + +C6H5C2H5+H=C6H5CH2CH2+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. +C6H5C2H5+H=C6H5CHCH3+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. + +C6H5C2H5+O=C6H5CH2CH2+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. +C6H5C2H5+O=C6H5CHCH3+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. + +C6H5C2H5+OH=C6H5CH2CH2+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. +C6H5C2H5+OH=C6H5CHCH3+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. + +C6H5C2H5+HO2=C6H5CH2CH2+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. +C6H5C2H5+HO2=C6H5CHCH3+H2O2 6.80E+03 2.55 10114 !!!WALKER + +C6H5C2H5+CH3=C6H5CH2CH2+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. +C6H5C2H5+CH3=C6H5CHCH3+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. + +C6H5C2H5+C2H3=C6H5CH2CH2+C2H4 6.000E+02 3.30 10502.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +C6H5C2H5+C2H3=C6H5CHCH3+C2H4 1.000E+03 3.10 8829.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +C6H5C2H5+C2H5=C6H5CH2CH2+C2H6 3.160E+11 0.00 12300.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +C6H5C2H5+C2H5=C6H5CHCH3+C2H6 5.010E+10 0.00 10400.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +C6H5C2H5+C3H5-A=C6H5CH2CH2+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +C6H5C2H5+C3H5-A=C6H5CHCH3+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +C6H5C2H5+C3H5-T=C6H5CH2CH2+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +C6H5C2H5+C3H5-T=C6H5CHCH3+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +C6H5C2H5+C3H5-S=C6H5CH2CH2+C3H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +C6H5C2H5+C3H5-S=C6H5CHCH3+C3H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +C6H5C2H5+C6H5=C6H5CH2CH2+C6H6 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +C6H5C2H5+C6H5=C6H5CHCH3+C6H6 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +C6H5C2H5+C6H5CH2=C6H5CH2CH2+C6H5CH3 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +C6H5C2H5+C6H5CH2=C6H5CHCH3+C6H5CH3 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +C6H5C2H5+C6H5CHCH3=C6H5CH2CH2+C6H5C2H5 7.940E+11 0.00 20500.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +C6H5C2H5+C6H5CHCH3=C6H5CHCH3+C6H5C2H5 7.940E+11 0.00 16200.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +C6H5C2H5+CH3O=C6H5CH2CH2+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. +C6H5C2H5+CH3O=C6H5CHCH3+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. + + +C6H5CH2CH2+O2=C6H5CH2CH2OO 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. +C6H5CHCH3+O2=C6H5CHOOCH3 6.0E+11 0.0 3000.0 !Y. Murakami, T. Oguchi, K. Hashimoto, Y. Nosaka, J. Phys. Chem. A 113 (2009) 10652--10666. + + + + +C6H5CH2CH2OO=C6H5C2H3+HO2 1E+10 0.86 27600 !M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, Proc. Combust. Inst 34 (2013) 315--323. +C6H5CHOOCH3=C6H5C2H3+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 + + + + +!Betascissions +C6H5C2H3+H = C6H5CH2CH2 2.50E+11 0.50 2620 +C6H5C2H3+H = C6H5CHCH3 2.50E+11 0.50 2620 +C2H4+C6H5 = C6H5CH2CH2 2.000E+11 0.00 7800.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHCH3+O2 = C6H5C2H3+HO2 7.0E+11 0.0 15000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2CH2+O2 = C6H5C2H3+HO2 1.5E+12 0.0 5000.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CHCH3+HO2 = C6H5CHO+CH3+OH 1.0E+13 0.0 0.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5CH2CH2+HO2 = C6H5CH2+CH2O+OH 5.0E+12 0.0 0.0 + +!MM +C6H5CHCH3+H = C6H5C2H5 1e+13 0.0 0.0 + +!!ERGUT ET AL +!!COMBUSTION AND FLAME 144 (2006) 757-772 +!C6H5CHCH3 = C6H5C2H3+H 3.16E+13 0.0 50669.0 !MM + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5C2H3 = C6H6+C2H2 1.58E+11 0.0 58440.0 + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5+C2H4 = C6H5C2H3+H 2.51E+12 0.0 6200.0 + +!!ERGUT ET AL !MM +!!COMBUSTION AND FLAME 144 (2006) 757-772 +!C6H5C2H3+O = C6H5+CH2CHO 3.5E+13 0.0 2832.0 + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5C2H3+H = C6H5CCH2+H2 3.23E+7 2.095 15842.0 + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5C2H3+OH = C6H5CCH2+H2O 2.11E+13 0.0 4571.0 + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5CCH2+O2 = C6H5O+CH2CO 1.88E+12 0.0 7469.0 + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5CCH2+H = C6H5C2H3 1.11E+16 -0.817 690.0 + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5+C2H2 = C6H5CCH2 1.10E+41 -8.61 18152.0 + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5C2H3+H = C6H5CHCH+H2 5.07E+7 1.93 12951.0 + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5C2H3+OH = C6H5CHCH+H2O 2.02E+13 0.0 5955.0 + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5C2H3+O = C6H5CHCH+OH 7.55E+06 1.91 3736.0 + +!ERGUT ET AL +!COMBUSTION AND FLAME 144 (2006) 757-772 +C6H5+C2H2 = C6H5CHCH 6.7E+34 -7.04 10987.0 + +!BOUNACEUR ET AL +!INT J CHEM KINET 37: 25-49, 2005 +C6H5C2H3+O2 = C6H5CCH2+HO2 2.0E+13 0.0 57900.0 + +!WANG ET AL. +!C&F, 110: 173. 1994 +C6H5+H(+M) = C6H6(+M) 1.0E+14 0.0 0.0 +LOW / 6.6E+75 -16.3 7000.0 / +TROE / 1.0 0.1 584.9 6113.0 / +H2 /2.0/ H2O /6.0/ CH4 /2.0/ CO /1.5/ CO2 /2.0/ + +!EMDEE ET AL. +!J. PHYS. CHEM. 1992, 96, 2151-2161 +C6H6+O2 = C6H5+HO2 6.30E+13 0.0 60000.0 + +!ALZUETA ET AL. +!IJCK 32: 498-522 (2000) +C6H6+O = C6H5O+H 2.2E+13 0.0 4530.0 + +!ALZUETA ET AL. +!IJCK 32: 498-522 (2000) +C6H6+O = C6H5+OH 2.0E13 0.0 14700.0 + +!EMDEE ET AL. +!J. PHYS. CHEM. 1992, 96, 2151-2161 +C6H6+H = C6H5+H2 2.50E+14 0.0 16000.0 + +!ESTIMATED +C6H6+CH3 = C6H5+CH4 7.32E+12 0.0 18920.0 + +!ESTIMATED +C6H6+HO2 = C6H5+H2O2 5.5E+12 0.0 28900.0 + +!CHEN&BOZ +!J. PHYS. CHEM. A 108: 4632 - 4652 2004 +C6H6+OH = C6H5+H2O 1.20 4.1 -301.0 + +!TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI +!J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 +C6H6+OH = C6H5OH+H 132.0 3.25 5590.0 + + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C6H5 => H+C4H2+C2H2 4.3E+12 0.62 77294. + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C6H5+CH2O = C6H6+HCO 8.55E+4 2.19 38.0 + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C6H5+CH2O = C6H5CHO+H 2.91E+4 2.09 -411.0 + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C6H5+HCO = C6H6+CO 8.55E+4 2.19 38.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5+HO2 = C6H5O+OH 5.0E+12 0.0 0.0 + +!FRANK ET AL. !!!!MM WARNING!! +!SYMP (INT) COMBUST, [PROC] 1994, 25, 833. +C6H5+O2 = C6H5O+O 2.6E+13 0.0 6120.0 + +!FRANK ET AL. +!SYMP (INT) COMBUST, [PROC] 1994, 25, 833. +!C6H5+O2 = O-C6H4O2+H 3.0E+13 0.0 8980.0 + +!DA SILVA AND BOZZELLI +!J PHYS CHEM 112: 3566-3575 +C6H5+O2 = C6H5OO 1.86E+13 -0.22 -711.0 + +!DA SILVA AND BOZZELLI +!J PHYS CHEM 112: 3566-3575 +C6H5OO = C6H5O+O 1.27E+15 -0.246 38536.0 + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C6H5OO+C6H5CH3 = C6H5OOH+C6H5CH2 4.0E+11 0.0 14000.0 + +!WKM +!ESTIMATED +C6H5O+OH = C6H5OOH 2.0E+13 0.0 0.0 + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C6H5OO+C6H5OH = C6H5OOH+C6H5O 1.33E+11 0.0 14000.0 + +!WKM +!ESTIMATED +C6H5+C2H5 = C6H5C2H5 5.0E+12 0.0 0.0 + +!WKM +!ESTIMATED +C6H5+C2H3 = C6H5C2H3 5.0E+12 0.0 0.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+O2 = C6H5O+HO2 1.0E+13 0.0 38800.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+O = OC6H4OH+H 1.6E+13 0.0 3400.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+H = C6H5O+H2 1.2E+14 0.0 12400.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+O = C6H5O+OH 1.3E+13 0.0 2900.0 + +!!DA COSTA ET AL. +!!INT J CHEM KINET 35: 503-524, 2003 +!C6H5OH+OH = C6H5O+H2O 1.4E+8 1.4 -960.0 + +!Knispel, R et al. +!Ber. Bunsenges. Phys. Chem. 94: 1375 - 1379, 1990 +C6H5OH+OH = C6H5O+H2O 2.95E+06 2.00 -1312 ! + + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+HO2 = C6H5O+H2O2 1.0E+12 0.0 10000.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+CH3 = C6H5O+CH4 1.8E+11 0.0 7700.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+C6H5 = C6H5O+C6H6 4.9E+12 0.0 4400.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+C3H5-A = C6H5O+C3H6 4.9E+11 0.0 9400.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+C4H5-I = C6H5O+C4H6 4.9E+11 0.0 9400.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+H = C6H4OH+H2 1.7E+14 0.0 16000.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+O = C6H4OH+OH 2.0E+13 0.0 14700.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+OH = C6H4OH+H2O 1.4E+13 0.0 4600.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+HO2 = C6H4OH+H2O2 4.0E+11 0.0 28900.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H5OH+CH3 = C6H4OH+CH4 2.0E+12 0.0 15000.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H4OH+O2 = OC6H4OH+O 2.1E+13 0.0 6100.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +C6H4OH+H = C6H5OH 1.0E+14 0.0 0.0 + +!DA COSTA ET AL. +!INT J CHEM KINET 35: 503-524, 2003 +OC6H4OH = C5H4OH+CO 7.4E+11 0.0 43800.0 + +!WKM +!REDUCED FROM 2.5E+14 +!EMDEE ET AL. +!J. PHYS. CHEM. 1992, 96, 2151-2161 +C6H5O+H(+M)=C6H5OH(+M) 2.0E+14 0.0 0.0 +LOW /1.0E+94 -21.84 13880. / +TROE /0.043 304.2 60000. 5896.4 / + +!XU AND LIN +!J PHYS CHEM 110 1672-1677 2006 +!WKM +!A FACTOR *0.5 TO FIT PYROLYSIS DATA +C6H5OH = C5H6+CO 4.31E15 -0.61 74115. + +!BAULCH AND COBOS +!EVALUATED KINETIC DATA FOR COMBUSTION MODELLING +!J. PHYS. CHEM. REF. DATA 21, 411-429 (1992) +!WKM +!A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 +!TO FIT DATA BENZENE FLOW REACTOR DATA (LOVELL) MM PUT IT BACK TO 2.5 +C6H5O = CO+C5H5 2.5E+11 0.0 43900.0 + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C6H5O+H = CO+C5H6 1.E+13 0.0 0.0 + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C6H5O+O = C5H5+CO2 1.0E+13 0.0 0.0 + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C6H5O+O = OC6H4OH 2.6E+10 0.47 800.0 + +!WKM +!ESTIMATED TO IMPROVE AGREEMENT WITH +!TOLUENE FLOW REACTOR DATA. PATHWAY TO FORM +!PARABENZOQUINONE REMOVED AS IT CAUSED IT TO BUILD +!UP AND IT IS NOT SEEN IN THE EXPERIMENT +C6H5O+HO2 = O-OC6H5OJ+OH 2.00E+12 0.0 0.0 + +!ESTIMATED FROM METHODS DESCRIBED IN CURRAN +!INT J CHEM KINET 38: 250-275, 2006 +P-C6H4O2+H = P-OC6H5OJ 4.0E+12 0.0 9740.0 + +!ESTIMATED FROM METHODS DESCRIBED IN CURRAN +!INT J CHEM KINET 38: 250-275, 2006 +O-C6H4O2+H = O-OC6H5OJ 4.0E+12 0.0 6960.0 + +!ALZUETA ET AL. +!INT J CHEM KINET: 30: 683-697, 1998 +C6H5O+O = P-C6H4O2+H 4.25E+13 0.0 0.0 + +!ALZUETA ET AL. +!INT J CHEM KINET: 30: 683-697, 1998 +C6H5O+O = O-C6H4O2+H 8.5E+13 0.0 0.0 + +!ALZUETA ET AL. +!INT J CHEM KINET: 30: 683-697, 1998 +O-C6H4O2 = C5H4O+CO 1.0E+12 0.0 40000.0 + +!ALZUETA ET AL. +!INT J CHEM KINET: 30: 683-697, 1998 +P-C6H4O2 = C5H4O+CO 3.7E+11 0.0 59000.0 + +!ALZUETA ET AL. +!INT J CHEM KINET: 30: 683-697, 1998 +P-C6H4O2+H = C5H5O+CO 2.5E+13 0.0 4700.0 + +!ALZUETA ET AL. +!INT J CHEM KINET: 30: 683-697, 1998 +P-C6H4O2+H = P-C6H3O2+H2 2.0E+12 0.0 8100.0 + +!ALZUETA ET AL. +!INT J CHEM KINET: 30: 683-697, 1998 +P-C6H4O2+O = P-C6H3O2+OH 1.4E+13 0.0 14700.0 + +!ALZUETA ET AL. +!INT J CHEM KINET: 30: 683-697, 1998 +P-C6H4O2+OH = P-C6H3O2+H2O 1.0E+6 2.0 4000.0 + +!ALZUETA ET AL. +!INT J CHEM KINET: 30: 683-697, 1998 +P-C6H3O2+H = P-C6H4O2 1.0E+14 0.0 0.0 + +!ALZUETA ET AL. +!INT J CHEM KINET: 30: 683-697, 1998 +P-C6H3O2+H = 2C2H2+2CO 1.0E+14 0.0 0.0 + +!ALZUETA ET AL. +!INT J CHEM KINET: 30: 683-697, 1998 +P-C6H3O2+O = C2H2+HCCO+2CO 1.0E+14 0.0 0.0 + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +P-C6H4O2+O = 2CO+C2H2+CH2CO 3.000E+13 0.0 5000.0 + +!!CHAOS ET AL. +!!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C5H5+H(+M) = C5H6(+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/ + + + + +!MACKIE ET AL. +!PHYS CHEM CHEM PHYS 3 2467 2001 +!TROE FIT ADDED BY WKM (CHEMDIS) +C5H6(+M)= C3H4-A+C2H2(+M) 3.8E+17 0.0 1.04E+05 +LOW /1.00E+98 -22.25 126321.5/ +TROE /1.440547E-01 5.357622E+00 3.283766E+03 6.710101E+09/ +CO /1.5/ CO2 /2.0/ H2O /6.0/ H2 /2.0/ CH4 /2.0/ + + + + + +C5H5+CH3=C5H5CH3 1.00E+13 0.0 3000.00 !http://creckmodeling.chem.polimi.it/images/downloads/kineticschemes/version1212/POLIMI_TOT1212.CKI +C5H6+CH3=C5H5CH3+H 6.31e+10 0.0 7492.00 !!! 1988PER/RIC621 + +C5H5CH3=C6H6+H2 2.5E13 0.00 60000.0! !+! + + +C5H5CH3+OH=H2O+FULVENE+H 1.54E+6 2.0 0.0 ! C5H6+OH = C5H5+H2O /2 +C5H5CH3+CH3=CH4+FULVENE+H 2.50E+11 0.0 5000.0 !PITZ2001 +C5H5CH3+H=H2+FULVENE+H 1.20E+14 0.0 8000.0 !PITZ2001 +C5H5CH3+O2=HO2+FULVENE+H 4.0E+13 0 37150.0 !C5H6+O2 = C5H5+HO2 +C5H5CH3+HO2=H2O2+FULVENE+H 1.1E+4 2.6 12900.0 !C5H6+O2 = C5H5+HO2 + + + + +C5H6+C5H5=>C6H5C4H5+H 11.E+16 -1.407 23454! 5.53350E+16 -1.407 23454 !C. Cavallotti, D. Polino, A. Frassoldati, E. Ranzi, J. Phys. Chem. A. 116 (2012) 3313�3324. +C5H5+C5H6=>IND+CH3 3.15E+25 -3.935 23108 ! 1.57398E+25 -3.935 23108 !C. Cavallotti, D. Polino, A. Frassoldati, E. Ranzi, J. Phys. Chem. A. 116 (2012) 3313�3324. +C5H5+C5H6=>C6H6+C4H5-N 3.00E+29 -4.515 40873 ! 1.48594E+29 -4.515 40873 !C. Cavallotti, D. Polino, A. Frassoldati, E. Ranzi, J. Phys. Chem. A. 116 (2012) 3313�3324. +C5H5+C5H6=>C6H5C2H3+C2H3 2.40E+65 -14.20 74645 ! 1.19399E+65 -14.20 74645 !C. Cavallotti, D. Polino, A. Frassoldati, E. Ranzi, J. Phys. Chem. A. 116 (2012) 3313�3324. +C5H5+C5H5=>C10H9+H 5.24E+14 -0.853 3650.0 !Derived from Cavallotti and Polino Proceedings of the Combustion Institute, Volume 34, Issue 1, 2013, Pages 557-564 +C5H5+C5H5=C10H10 8E+12 0.0 3000 ! + + + +C6H5C4H5+H=C6H6+C4H5-N 7E12 0.0 4460 !Literature review +C6H5C4H5+H=C6H5C2H3+C2H3 7E12 0.0 4460 !Literature review +C6H5C4H5+H=C6H5CCH2+C2H4 7E12 0.0 4460 !Literature review +C6H5C4H5+OH=C6H5OH+C4H5-N 780 2.88 3221 !2006SET/NAK5081-5090 + + +H+IND=>C6H5+.5C3H4-A+.5C3H4-P .2500E+13 .000 3000.0 +OH+IND=>C6H5+C2H4+CO .6000E+13 .000 .0 + +C10H9=NAPH+H 3.00E+13 0.00 39000.0 !MM Estimated +C10H9+H=C10H10 2E+14 0.0 0.0 !Collisional +C10H10+H=C4H5-N+C6H6 2.00E+13 0.0 0.000 !+! +C10H10+OH=CH2CHCHCHO+C6H6 1.00E+14 0.0 0.000 !+! + + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C10H10+O2 = C10H9+HO2 4.0E+13 0 37150.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C10H10+HO2 = C10H9+H2O2 1.1E+4 2.6 12900.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C10H10+OH = C10H9+H2O 3.08E+6 2.0 0.0 + +C10H10+C5H5=C5H6+C10H9 1.10E+11 0.00 5505 !!!1997BUR/DVI505-514 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C10H10+C4H5-N=C10H9+C4H6 0.1 4.0 0.0 + +!1992TSA3-8 (C3H6+H) +C10H10+H = C10H9+H2 170E+3 2.50 2484 + + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C10H10+O = C10H9+OH 4.8E+4 2.71 1100.0 + + +C10H9+HO2=>C6H5CHO+C3H3+OH 5e12 0.0 0.0 !1/2 C6H5CH2+HO2 + + + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C10H10+C2H3 = C10H9+C2H4 0.12 4.0 0.0 + +!EMDEE ET AL. +!J. PHYS. CHEM. 1992, 96, 2151-2161 +C10H10+C6H5O = C10H9+C6H5OH 3.16E+11 0.0 8000.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C10H10+CH3 = C10H9+CH4 0.18 4.0 0.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C10H10+C6H5 = C10H9+C6H6 0.1 4.0 0.0 + + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+O2 = C5H5+HO2 4.0E+13 0 37150.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+HO2 = C5H5+H2O2 1.1E+4 2.6 12900.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+OH = C5H5+H2O 3.08E+6 2.0 0.0 + + +!1992TSA3-8 (C3H6+H) +C5H6+H = C5H5+H2 340E+3 2.50 2484 !MM X2 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+H = C2H2+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 +C5H6+O = C5H5+OH 4.8E+4 2.71 1100.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+C2H3 = C5H5+C2H4 0.12 4.0 0.0 + +!EMDEE ET AL. +!J. PHYS. CHEM. 1992, 96, 2151-2161 +C5H6+C6H5O = C5H5+C6H5OH 3.16E+11 0.0 8000.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+CH3 = C5H5+CH4 0.18 4.0 0.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+C6H5 = C5H5+C6H6 0.1 4.0 0.0 + + +!1997BUR/DVI505-514 +C5H6+C3H5-A = C5H5+C3H6 5.50E+10 0.00 5505 !!/2 + + + + +!LIN J COMPUT CHEM 21 415-425 2000 +C5H5 = C3H3+C2H2 1.98E+68 -15.0 124900.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H5+O = C4H5-N+CO 3.2E+13 -0.17 440.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H5+O = C5H4O+H 5.8E+13 -0.02 20.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H5+OH = C5H5OH 6.5E+14 -0.85 -2730.0 +DUP +C5H5+OH = C5H5OH 1.1E+43 -8.76 18730.0 +DUP +C5H5+OH = C5H5OH 1.1E+59 -13.08 33450.0 +DUP + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H5+OH = C5H4OH+H 3.5E+57 -12.18 48350.0 + +!!!!COMBUST. SCI. AND TECH. +!!!!2001. VOL. 167. PP. 223-256 +C5H5+OH = C4H6+CO 4.0E+14 0.0 4500.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H5+HO2 = C5H5O+OH 6.3E+29 -4.69 11650.0 + +!WKM +!REDUCED BY 50% TO PROVIDE +!AGREEMENT WITH C5H6 SHOCK TUBE DATA +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H5+O2 = VK+HCO 0.60E+19 -2.48 10970.0 +!NOTE VK IS VINYLKETENE. + +!ALZUETA ET AL. +!INT J CHEM KINET: 32: 498-522, 2000 +VK+H=C3H5-A+CO 6.6E+13 -0.02 2740. +DUP +VK+H=C3H5-A+CO 5.9E6 2.0 1300.0 +DUP + +!ALZUETA ET AL. +!INT J CHEM KINET: 32: 498-522, 2000 +VK+O=CH2CHO+HCCO 3.E+8 1.45 -860. + +!ALZUETA ET AL. +!INT J CHEM KINET: 32: 498-522, 2000 +VK+OH=C3H5-A+CO2 3.0E+12 0 0 + + + +VK+OH=C2H2+HCCO+H2O 2.02E+13 0.0 5933.0 !PITZ2001 + + +!LIN J COMPUT CHEM 21 415-425 2000 +C3H3+C2H2 = C#CC*CCJ 4.11E+72 -18.20 45400.0 + +!LIN J COMPUT CHEM 21 415-425 2000 +C#CC*CCJ = C5H5 8.0E+13 0.0 34058.3 + +!LIN J COMPUT CHEM 21 415-425 2000 +C#CC*CCJ+H = C5H6 1.0E+14 0.0 0.0 + +!LINDSTEDT +!C&F 99:551-561 (1994) +C#CC*CCJ+H = C5H6-L 1.0E+10 0.0 0.0 + +!LINDSTEDT +!C&F 99:551-561 (1994) +C5H6-L+O = C#CC*CCJ+OH 1.0E+10 0.0 0.0 + +!LINDSTEDT +!C&F 99:551-561 (1994) +C5H6-L+OH = C#CC*CCJ+H2O 1.0E+10 0.0 0.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H5OH+H = C5H4OH+H2 3.2E+12 0.0 0.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H5OH+H = C5H5O+H2 4.0E+13 0.0 6094.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H5OH+OH = C5H4OH+H2O 5.5E12 0.0 1731.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H5OH+OH = C5H5O+H2O 1.0E+13 0.0 1697.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H5OH+O = C5H4OH+OH 4.7E+11 0.0 0.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H5OH+O = C5H5O+OH 1.0E+13 0.0 4683.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H5OH+HO2 = C5H4OH+H2O2 3.6E+3 2.55 10531.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H5OH+HO2 = C5H5O+H2O2 1.0E+13 0.0 15800.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H5O = C5H4O+H 2.9E+32 -6.50 21220.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H5O = C4H5-N+CO 1.1E+79 -19.62 66250.0 + +!BUTLER AND GLASSMAN +!PROC COMB INSTITUTE 32 (2009) 395-402 +C5H5O = CJ*CC*CC*O 2.0E+13 0.0 14338.0 + +!ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE +!C&F 114: 149-177 (1998) +CJ*CC*CC*O = C*CC*CCJ*O 4.3E11 -1.05 4118.0 + +!WKM +!ANALOGY TO C2H5+CO = C2H5CO +C4H5-N+CO = C*CC*CCJ*O 1.51E11 0.0 4810.0 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +CJ*CC*CC*O = C2H2+CJ*CC*O 3.00E+13 0.0 43710.0 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +CJ*CC*O = C2H3CO 1.40E+09 0.98 32100.0 + +!SAKAI ET AL +!PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 +C2H2+HCO = CJ*CC*O 7.77E+06 1.41 7755.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +C5H4OH+H = C5H5OH 1.0E+14 0.0 0.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +C5H4OH+H = C5H4O+H2 2.1E+13 0.0 54000.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +C5H4OH+O2 = C5H4O+HO2 3.0E+13 0.0 5000.0 + +!WANG AND BREZINSKY +!J PHYS CHEM A 102: 1530 1998 +C5H4O => CO+C2H2+C2H2 5.7E+32 -6.76 68500.0 +DUP +C5H4O => CO+C2H2+C2H2 6.2E+41 -7.87 98700.0 +DUP + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H4O+H = C4H5-N+CO 2.1E+61 -13.27 40810.0 + +!ALZUETA & GLARBORG IJCK 30: 683, 1998. +C5H4O+O = C4H4+CO2 1.0E13 0.0 2000.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +C5H4O+H = C5H3O+H2 2.0E+12 0.0 8100.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +C5H4O+O = C5H3O+OH 1.4E+13 0.0 1470.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +C5H4O+OH = C5H3O+H2O 1.1E+8 1.42 1450.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +C5H3O+H = C5H4O 1.0E14 0.0 0.0 + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C5H3O+O2 => CO2+C2H2+HCCO 9.7E+58 -13.47 38180.0 + +!CHAOS ET AL. +!PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 +C5H3O => C2H2+CO+C2H 2.0E13 0.0 51000.0 + +!ARENDS ET AL. J PHYS CHEM 97: 7914 1993 +C5H7 = C*CCJC*C 3.2E+15 0.0 39500.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +C5H7+H = C5H6+H2 3.6E+12 0.0 0.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +C5H7+O = C5H6+OH 1.0E+13 0.0 0.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H7+OH = C5H6+H2O 2.4E+13 0.0 0.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C5H7+O2 = OC5H7O 8.9E+24 -3.80 20000.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+H = C5H7 2.4E+73 -17.85 31500.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+H = C*CCJC*C 1.1E+14 -0.16 3100.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+O = C5H5O+H 8.9E12 -0.15 590.0 +DUP +C5H6+O = C5H5O+H 5.6E12 -0.06 200.0 +DUP + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+OH = C*CCJC*COH 1.1E+13 -0.07 870.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+HO2 = C5H7+O2 1.3E+15 -1.07 9530.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+HCO = C5H5+CH2O 1.08E+8 1.9 16000.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +C5H6+C2H3 = C6H6+CH3 2.1E+67 -16.08 42460.0 + +!EMDEE ET AL. +!J. PHYS. CHEM. 1992, 96, 2151-2161 +C5H6+C4H5-I = C5H5+C4H6 6.0E+12 0.0 0.0 + +!EMDEE ET AL. !!!MM +!J. PHYS. CHEM. 1992, 96, 2151-2161 +C5H6+C4H5-N = C5H5+C4H6 6.0E+12 0.0 0.0 + + +!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 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C*CC*CCJ+H = C*CC*CC 2.3E+20 -1.60 3020.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C*CC*CC+H = C4H6+CH3 5.2E71 -16.38 51000.0 + +!MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C*CC*CC+H = C*CC*CCJ+H2 7.0E+6 2.0 5000.0 + +!MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C*CC*CC+OH = C*CC*CCJ+H2O 7.0E+6 2.0 0.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C*CCJC*C+O2 = C2H3CHO+CH2CHO 1.2E36 -7.25 33600.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C*CC*CCJ+H = C4H5-N+CH3 2.9E+26 -2.18 36770.0 + +!MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C*CCJC*C+O = C2H3CHO+C2H3 2.0E+14 0.0 0.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C*CC*CCJ+OH = C*CC*CCOH 1.5E13 0.0 0.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C*CC*CCJ+O2 = C*CCJC*O+CH2O 8.2E+10 0.18 9140.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C*CC*CCOH+H = C4H6+CH2OH 2.5E34 -6.12 16250.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +!WKM NOTE +!HOCO MAY NOT BE THE CORRECT PRODUCT BUT I BELIEVE +!IT IS THE LOWEST ENERGY STRUCTURE. +OC5H7O+O2 = OC4H6O+HOCO 6.3E+5 -7.25 33600.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C*CCJC*COH+O2 = HOC*CC*O+CH2CHO 1.2E36 -7.25 33600.0 + +!WKM +!ESTIMATE +!ANALOGY TO IC3H5CHO+R REACTIONS +HOC*CC*O+OH = HOC*CCJ*O+H2O 2.69E+10 0.76 -340.0 +HOC*CC*O+HO2 = HOC*CCJ*O+H2O2 1.00E+12 0.0 11920.0 +HOC*CC*O+CH3 = HOC*CCJ*O+CH4 3.98E+12 0.0 8700.0 +HOC*CC*O+O = HOC*CCJ*O+OH 7.18E+12 0.0 1389.0 +HOC*CC*O+O2 = HOC*CCJ*O+HO2 2.00E+13 0.0 40700.0 +HOC*CC*O+H = HOC*CCJ*O+H2 2.60E+12 0.0 2600.0 + +!WKM +!ANALOGY TO C2H5+CO=C2H5CO +C2H2OH+CO = HOC*CCJ*O 1.51E+11 0.0 4810.0 + + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +OC4H6O+H = OC4H5O+H2 2.3E+10 1.05 3279.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +OC4H6O+OH = OC4H5O+H2O 3.5E+9 1.18 -447.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +OC4H5O+O2 = O2CCHOOJ+C2H4 1.6E+45 -9.92 20670.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +O2CCHOOJ = HOCO+CO2 3.0E13 0.0 4000.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +C*CCJC*O = C3H5-A+CO 6.1E+5 0.92 -1120.0 + +!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +C*CCJC*O+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 + NAPH = NAPH-+H 8.600E+60 -12.480 148076.00 + NAPH+H = NAPH-+H2 2.650E+08 1.870 17096.08 + NAPH+OH = NAPH-+H2O 9.630E+02 3.020 4373.80 + NAPH = NAPH*+H 8.600E+60 -12.480 148076.00 + NAPH+H = NAPH*+H2 2.650E+08 1.870 17096.08 + NAPH+OH = NAPH*+H2O 9.630E+02 3.020 4373.80 + +NAPH+C2H3=NAPH-+C2H4 4.08E-01 4.02 8803 !! 2004TOK/LIN9697-9714 C6H6+C2H3 +NAPH+C2H3=NAPH*+C2H4 4.08E-01 4.02 8803 !! 2004TOK/LIN9697-9714 C6H6+C2H3 + + + + NAPH*+O2 = NAPHO+O 8.570E+20 -2.270 7189.29 + !NAPH*+O2 => C9H6O+CO+H 3.000E+13 0.000 8981.84 + NAPH*+O = NAPHO 1.000E+14 0.000 0.00 + NAPH*+OH = NAPHO+H 3.000E+13 0.000 0.00 + +! + + NAPH-+O2 = NAPHO+O 8.570E+20 -2.270 7189.29 + !NAPH-+O2 => C9H6O+CO+H 3.000E+13 0.000 8981.84 + NAPH-+O = NAPHO 1.000E+14 0.000 0.00 + NAPH-+OH = NAPHO+H 3.000E+13 0.000 0.00 + +! + + NAPHO = C9H7+CO 2.900E+10 0.000 36424.47 + NAPHO+O => C9H6O+CO+H 1.680E+14 0.000 0.00 + NAPHO+O2 => C9H6O+CO+OH 6.510E+07 1.300 17667.30 + +! +C9H7+H=IND 1.0E14 0.0 0.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +IND+O2 = C9H7+HO2 4.0E+13 0 37150.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +IND+HO2 = C9H7+H2O2 1.1E+4 2.6 12900.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +IND+OH = C9H7+H2O 3.08E+6 2.0 0.0 + + +!1992TSA3-8 (C3H6+H) +IND+H = C9H7+H2 170E+3 2.50 2484 + + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +IND+O = C9H7+OH 4.8E+4 2.71 1100.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +IND+C2H3 = C9H7+C2H4 0.12 4.0 0.0 + +!EMDEE ET AL. +!J. PHYS. CHEM. 1992, 96, 2151-2161 +IND+C6H5O = C9H7+C6H5OH 3.16E+11 0.0 8000.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +IND+CH3 = C9H7+CH4 0.18 4.0 0.0 + +!ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 +IND+C6H5 = C9H7+C6H6 0.1 4.0 0.0 + + +! +IND+H=C3H3+C6H6 2.00E+13 0.0 0.000 !!!!MM + + + + + C9H6O => O-C6H4+C2H2+CO 3.370E+44 -8.000 108675.91 ! K. Narayanaswamy, G. Blanquart, H. Pitsch, Combustion and Flame 157, (2010) 1879�1898. + + +! + + C9H7+O = C9H6O+H 2.800E+13 0.000 0.00 ! K. Narayanaswamy, G. Blanquart, H. Pitsch, Combustion and Flame 157, (2010) 1879�1898. + C9H7+O2 = C9H6O+OH 1.740E+07 1.300 17667.30 ! K. Narayanaswamy, G. Blanquart, H. Pitsch, Combustion and Flame 157, (2010) 1879�1898. + C9H7+HO2 => C9H6O+H+OH 1.240E+13 0.000 0.00 ! K. Narayanaswamy, G. Blanquart, H. Pitsch, Combustion and Flame 157, (2010) 1879�1898. + C9H7+OH => C9H6O+H2 4.080E+12 0.000 0.00 ! K. Narayanaswamy, G. Blanquart, H. Pitsch, Combustion and Flame 157, (2010) 1879�1898. + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + +C3H3+NAPH=>FLUORENE+H .3000E+13 .000 23000.0 !Derived from http://creckmodeling.chem.polimi.it/images/downloads/kineticschemes/version1212/POLIMI_TOT1212.CKI +C5H5+NAPH=>C14H10+CH3 .3000E+13 .000 23000.0 !Derived from http://creckmodeling.chem.polimi.it/images/downloads/kineticschemes/version1212/POLIMI_TOT1212.CKI +C6H5+NAPH=>C16H10+H+H2 .3000E+13 .000 10000.0 !Derived from http://creckmodeling.chem.polimi.it/images/downloads/kineticschemes/version1212/POLIMI_TOT1212.CKI +C6H5CH2+NAPH=>0.28571C16H10+0.571425BIN1A+CH3 .3000E+13 .000 23000.0 !Derived from http://creckmodeling.chem.polimi.it/images/downloads/kineticschemes/version1212/POLIMI_TOT1212.CKI + + +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 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +C6H5CHCH3+O=C6H5CHO+CH3 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +C6H5CHCH3+OH=C6H5CHO+CH4 1.600E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + + +!***************** +! 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 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +!************************** +! 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=A2-X 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. + + + +!--------------------- +!--------------------- +! 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. +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 *************************** +!********************************************************************************************* +!********************************************************************************************* + + + +C6H4C2H3+C2H2=A1C2H3AC 5.000E+12 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +!************************ +! IND IND FORMATION +!************************ + +C6H5C3H4=IND+H 1.00E13 0.0 3.27E04 !MM FROM 2001LIN/MAU409-432 + + +C6H5CH2+C2H2=IND+H 3.200E+11 0.00 7000.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +C6H4C2H3+CH3=IND+H+H 5.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +CH3C6H4C2H3+OH=IND+H+H2O 1.260E+13 0.00 2583.0 ! MARINOV 1996 +CH3C6H4C2H3+H=IND+H+H2 3.980E+02 3.44 3120.0 ! MARINOV 1996 + +!************************ +! IND IND REACTIONS +!************************ + +IND+H=INDENYL+H2 4.380E+08 1.77 2999.5 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +IND+O=INDENYL+OH 1.810E+13 0.00 3080.8 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +IND+OH=INDENYL+H2O 6.860E+09 1.18 -446.9 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +IND+HO2=INDENYL+H2O2 1.990E+12 0.00 11658.7 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +IND+O2=INDENYL+HO2 2.000E+13 0.00 25000.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +IND+O2=INDENOXY+OH 1.000E+13 0.00 20712.2 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +!********************************** +! INDENYL RADICAL INDENYL REACTIONS +!********************************** + +INDENYL+O=C6H5CHCH+CO 1.000E+14 0.00 0.0 ! MARINOV 1996 +INDENYL+HO2=C6H5CHCH+CO+OH 1.000E+13 0.00 0.0 ! MARINOV 1996 +INDENYL+C5H5=PHNTHRN+H+H 1.000E+13 0.00 4000.0 ! MARINOV 1996 +INDENYL+CO=>A2O 9.500E+03 1.40 26555.9 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +INDENYL+H=IND 1.000E+14 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +INDENYL+O=C6H5CCH2+CO 1.000E+14 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +INDENYL+O=INDENOXY 1.000E+13 0.00 0.0 ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. +INDENYL+HO2=INDENOXY+OH 1.500E+13 0.00 0.0 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +!************************************ +! INDENOXY RADICAL INDENOXY REACTIONS +!************************************ + +INDENOXY=C6H5CCH2+CO 2.510E+11 0.00 43900.6 ! ! P. Dievart, P. Dagaut, Proc. Combust. Inst. 33 (2011) 209--216. + +!///////////////////////////////////BLOC PRESSION 10 ATM//////////////////////////////////////////////// + + +C2H3+O2=CHOCHO+H 7.780E+20 -2.94 5541.0 ! 10 ATM/BOZELLI&DEAN 1993, J. PHYS.CHEM,VOL.97,PP.4427-4441 +C2H3+O2=C2H2+HO2 3.250E+19 -2.26 7932.0 ! 10 ATM/BOZELLI&DEAN 1993, J. PHYS.CHEM,VOL.97,PP.4427-4441 + +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 + + +END \ No newline at end of file -- GitLab