!************************************************************************************************** ELEMENTS H O C N Ar END SPECIES H H2 H2O H2O2 HO2 O O2 OH CO CO2 C CH CH2(S) CH2(T) CH3 CH4 HCO CH2O CH2OH CH3O CH3OH C2 C2H C2H2 C2H3 C2H4 C2H5 C2H6 C2O HCCO CH2CO CH2CHO CH3CO c-C2H3O CH3CHO CH2CHOH c-C2H4O C2H4OH CH3CHOH CH3CH2O C2H5OH C3H l-C3H2 c-C3H2 C3H3 a-C3H4 p-C3H4 c-C3H4 a-C3H5 (1)-C3H5 (2)-C3H5 C3H6 n-C3H7 i-C3H7 C3H8 C3H2O C2H3CO C2H3CHO C2H5CO C2H4CHO CH3COCH2 c-C3H5O C2H5CHO CH3COCH3 c-C3H6O C3H6OH C4H C4H2 n-C4H3 i-C4H3 C4H4 (1,2)-C4H5 (1,3)-C4H5 i-C4H5 (1)-C4H6 (2)-C4H6 (1,2)-C4H6 (1,3)-C4H6 c-C4H6 C4H2O C4H4O C3H5CHO c-C4H6O C5H l-C5H2 l-C5H3 l-C5H4 l-C5H5 C5H5 l-C5H6 c-C5H6 C5H4O C5H4OH C5H5O C6H2 C6H3 l-C6H4 c-C6H4 (1,3)-C6H5 (1,5)-C6H5 C6H5 (1,2)-C6H6 (1,3)-C6H6 (1,5)-C6H6 (1,2,4,5)-C6H6 m-C6H6 f-C6H6 C6H6 l-C6H7 c-C6H7 c-C6H8 C6H5O C6H5OH C8H2 N2 Ar p-C6H4O2 o-C6H4O2 C5H5OH C5H7 l-C5H7 END REACTIONS JOULES/MOLE !CHEMICAL KINETICS AS: RF=AF*(T**CF)*EXP(-EAF/RT) !AF CF EAF !Reactions rate constnts from Lindstedt and Skevis (1997) unless stated ! ! H2-O2 reactions ! H + O2 = OH + O 1.98900000E+14 0.00 0.70300000E+05 !1 LS1997 O + H2 = OH + H 5.12000000E+04 2.67 0.26300000E+05 !2 LS1997 OH + H2 = H2O + H 1.00000000E+08 1.60 0.13800000E+05 !3 LS1997 OH + OH = H2O + O 3.57000000E+04 2.40 -0.88400000E+04 !4 LS1997 O2 + H + M = HO2 + M 2.00000000E+18 -0.80 0.00000000E+00 !5 LS1997 H2O/20.00/ O2/2.50/ CO/2.00/ CO2/5.00/ H2/3.00/ HO2 + H = OH + OH 1.68000000E+14 0.00 0.36600000E+04 !6 LS1997 HO2 + H = H2 + O2 4.27000000E+13 0.00 0.59000000E+04 !7 LS1997 HO2 + OH = H2O + O2 2.89000000E+13 0.00 -0.20800000E+04 !8 LS1997 HO2 + H = H2O + O 3.00000000E+13 0.00 0.72000000E+04 !9 LS1997 HO2 + O = OH + O2 3.19000000E+13 0.00 0.00000000E+00 !10 LS1997 HO2 + HO2 = H2O2 + O2 1.86000000E+12 0.00 0.64400000E+04 !11 LS1997 H2O2 + H = H2O + OH 1.00000000E+13 0.00 0.15000000E+05 !12 LS1997 H2O2 + H = HO2 + H2 1.70000000E+12 0.00 0.15710000E+05 !13 LS1997 H2O2 + O = HO2 + OH 6.62000000E+11 0.00 0.16600000E+05 !14 LS1997 H2O2 + OH = H2O + HO2 7.83000000E+12 0.00 0.55700000E+04 !15 LS1997 H2O2 + M = OH + OH + M 1.20000000E+17 0.00 0.19000000E+06 !16 LS1997 H2O/12.00/ CO/1.90/ CO2/3.80/ H2/2.50/ H + H + M = H2 + M 6.53000000E+17 -1.00 0.00000000E+00 !17 LS1997 H2O/0.00/ H2/0.00/ CO2/0.00/ H + H + H2 = H2 + H2 9.20000000E+16 -0.60 0.00000000E+00 !18 LS1997 H + H + H2O = H2 + H2O 6.00000000E+19 -1.25 0.00000000E+00 !19 LS1997 H + H + CO2 = H2 + CO2 5.49000000E+20 -2.00 0.00000000E+00 !20 LS1997 H + OH + M = H2O + M 2.20000000E+22 -2.00 0.00000000E+00 !21 LS1997 H2O/20.00/ O2/2.50/ CO/2.00/ CO2/5.00/ H2/3.00/ O + O + M = O2 + M 1.00000000E+17 -1.00 0.00000000E+00 !22 LS1997 H2O/12.00/ CO/1.90/ CO2/3.80/ H2/2.50/ ! ! CO-CO2 reactions ! CO + OH = CO2 + H 4.40000000E+06 1.50 -0.31000000E+04 !23 LS1997 CO + HO2 = CO2 + OH 1.50000000E+14 0.00 0.98930000E+05 !24 LS1997 CO + O + M = CO2 + M 5.30000000E+13 0.00 -0.19008000E+05 !25 LS1997 H2O/12.00/ CO/1.90/ CO2/3.80/ H2/2.50/ CO + O2 = CO2 + O 2.53000000E+12 0.00 0.20000000E+06 !26 LS1997 ! ! C1 reactions ! C + O2 = CO + O 2.00000000E+13 0.00 0.00000000E+00 !27 LS1997, corrected C + OH = CO + H 5.00000000E+13 0.00 0.00000000E+00 !28 LS1997 C + CH3 = C2H2 + H 5.00000000E+13 0.00 0.00000000E+00 !29 LS1997 C + CH2(T) = C2H + H 5.00000000E+13 0.00 0.00000000E+00 !30 LS1997 C + C + M = C2 + M 1.80000000E+21 -1.60 0.00000000E+00 !31 not in LS ! CH + H = C + H2 1.50000000E+14 0.00 0.00000000E+00 !32 LS1997, corrected CH + O2 = CO + OH 2.11000000E+13 0.00 0.00000000E+00 !33 LS1997, corrected CH + CO2 = HCO + CO 3.43000000E+12 0.00 0.29000000E+04 !34 LS1997 CH + O = CO + H 4.00000000E+13 0.00 0.00000000E+00 !35 LS1997 CH + OH = HCO + H 3.00000000E+13 0.00 0.00000000E+00 !36 LS1997 CH + OH = C + H2O 4.00000000E+07 2.00 0.12552000E+05 !37 LS1997 CH + H2O = CH2OH 5.73000000E+12 0.00 -0.31590000E+04 !38 LS1997 CH + CH2O = CH2CO + H 9.64000000E+13 0.00 -0.21600000E+04 !39 LS1997, corrected CH + CH2(T) = C2H2 + H 4.00000000E+13 0.00 0.00000000E+00 !40 LS1997 CH + CH3 = C2H3 + H 3.00000000E+13 0.00 0.00000000E+00 !41 LS1997 CH + CH4 = C2H4 + H 6.00000000E+13 0.00 0.00000000E+00 !42 LS1997 CH + C2H2 = C3H + H2 3.15000000E+13 0.00 -0.51000000E+03 !43 LS1997 CH + C2H2 = c-C3H2 + H 1.78500000E+14 0.00 -0.51000000E+03 !44 LS1997 CH + M = C + H + M 1.00000000E+14 0.00 0.26795000E+06 !45 not in LS ! CH2(S) + H2 = CH3 + H 7.23000000E+13 0.00 0.00000000E+00 !46 LS1997 CH2(S) + H = CH + H2 7.00000000E+13 0.00 0.00000000E+00 !47 LS1997 CH2(S) + O = CO + H + H 1.50000000E+13 0.00 0.00000000E+00 !48 LS1997 CH2(S) + O = CO + H2 1.50000000E+13 0.00 0.00000000E+00 !49 LS1997 CH2(S) + OH = CH2O + H 3.00000000E+13 0.00 0.00000000E+00 !50 LS1997 CH2(S) + O2 = CO + OH + H 3.30000000E+13 0.00 0.00000000E+00 !51 LS1997, corrected CH2(S) + CO2 = CH2O + CO 3.00000000E+12 0.00 0.00000000E+00 !52 LS1997 CH2(S) + CH3 = C2H4 + H 1.80000000E+13 0.00 0.00000000E+00 !53 LS1997 CH2(S) + CH4 = CH3 + CH3 4.28000000E+13 0.00 0.00000000E+00 !54 LS1997 CH2(S) + C2H2 = C3H3 + H 8.00000000E+13 0.00 0.00000000E+00 !55 LS1997 CH2(S) + C2H2 = c-C3H4 8.00000000E+13 0.00 0.00000000E+00 !56 LS1997 CH2(S) + CH2CO = C2H4 + CO 1.26000000E+14 0.00 0.00000000E+00 !57 LS1997 CH2(S) + C2H4 = C3H6 6.60000000E+13 0.00 0.00000000E+00 !58 LS1997 CH2(S) + C2H6 = C2H5 + CH3 1.14000000E+14 0.00 0.00000000E+00 !59 LS1997 CH2(S) + M = CH2(T) + M 1.00000000E+13 0.00 0.00000000E+00 !60 LS1997 H2O/4.00/ N2/0.36/ CO/0.36/ CO2/0.36/ CH4/0.70/ C2H2/5.00/ C2H4/1.40/ C2H6/2.20/ ! CH2(T) + M = C + H2 + M 1.14800000E+14 0.00 0.23370000E+06 !61 not in LS CH2(T) + H2 = CH3 + H 3.00000000E+09 0.00 0.00000000E+00 !62 LS1997 CH2(T) + H = CH + H2 6.03000000E+12 0.00 -7.48000000E+04 !63 LS1997, corrected CH2(T) + O = CO + H + H 4.88000000E+13 0.00 0.00000000E+00 !64 LS1997 CH2(T) + O = CO + H2 3.25000000E+13 0.00 0.00000000E+00 !65 LS1997 CH2(T) + OH = CH + H2O 1.13000000E+07 2.00 0.12560000E+05 !66 LS1997 CH2(T) + OH = CH2O + H 2.50000000E+13 0.00 0.00000000E+00 !67 LS1997 CH2(T) + O2 = CO + H + OH 1.64200000E+21 -3.30 0.12000000E+05 !68 LS1997 CH2(T) + O2 = CO2 + H + H 3.28500000E+21 -3.30 0.12000000E+05 !69 LS1997 CH2(T) + O2 = CH2O + O 3.28500000E+21 -3.30 0.12000000E+05 !70 LS1997 CH2(T) + O2 = CO2 + H2 2.63000000E+21 -3.30 0.12000000E+05 !71 LS1997 CH2(T) + O2 = CO + H2O 2.24000000E+22 -3.30 0.12000000E+05 !72 LS1997 CH2(T) + CO2 = CH2O + CO 1.10000000E+11 0.00 0.41870000E+04 !73 LS1997 CH2(T) + CH2(T) = C2H2 + H + H 1.20000000E+14 0.00 0.33200000E+04 !74 LS1997 CH2(T) + CH3 = C2H4 + H 4.21000000E+13 0.00 0.00000000E+00 !75 LS1997, corrected CH2(T) + HCCO = C2H3 + CO 3.00000000E+13 0.00 0.00000000E+00 !76 LS1997 CH2(T) + C2H2 = c-C3H4 1.20000000E+13 0.00 0.27700000E+05 !77 LS1997 CH2(T) + C2H4 = C3H6 1.80000000E+10 0.00 0.00000000E+00 !78 LS1997 ! CH3 + CH3 = C2H5 + H 5.00000000E+12 0.10 0.44360000E+05 !79 LS2000 CH3 + CH3 (+M) = C2H6 (+M) 3.60000000E+13 0.00 0.00000000E+00 !80 LS1997 LOW /1.27000000E+41 -7.00 0.11560000E+05/ TROE / 0.62 73 1180/ H2O/5.70/ O2/1.90/ CO/1.90/ CO2/3.30/ H2/1.10/ N2/1.60/ CH3 + O = CH2O + H 8.43000000E+13 0.00 0.00000000E+00 !81 LS1997 CH3 + OH = CH2OH + H 1.50000000E+14 0.00 0.34460000E+05 !82 LS1997 CH3 + OH = CH2(S) + H2O 4.00000000E+13 0.00 0.10470000E+05 !83 LS1997 CH3 + OH = CH2O + H2 1.02400000E+12 0.00 0.00000000E+00 !84 LS1997 CH3 + OH = CH3O + H 5.74000000E+12 -0.23 0.58280000E+05 !85 LS1997 CH3 + O2 = CH3O + O 1.32000000E+14 0.00 0.13136000E+06 !86 LS1997 CH3 + O2 = CH2O + OH 3.30000000E+11 0.00 0.37410000E+05 !87 LS1997 CH3 + HO2 = CH3O + OH 1.80000000E+13 0.00 0.00000000E+00 !88 LS1997 CH3 + HCO = CH4 + CO 1.20000000E+14 0.00 0.00000000E+00 !89 LS1997 CH3 + M = CH2(S) + H + M 1.90000000E+16 0.00 0.38244400E+06 !90 LS1997 CH3 + M = CH + H2 + M 6.90000000E+14 0.00 0.34503100E+06 !91 LS1997 CH3OH + M = CH3 + OH + M 1.90000000E+19 0.00 0.38404000E+06 !92 LS1997 ! CH3 + H (+M) = CH4 (+M) 2.11000000E+14 0.00 0.00000000E+00 !93 LS1997, corrected LOW /1.86000000E+24 -1.80 0.00000000E+00/ TROE / 0.37 3315 61/ C2H6/5.00/ CH4 + H = CH3 + H2 3.86000000E+06 2.11 0.32426000E+05 !94 LS1997 CH4 + O = CH3 + OH 9.03300000E+08 1.56 0.35500000E+05 !95 LS1997 CH4 + OH = CH3 + H2O 1.56000000E+07 1.83 0.11640000E+05 !96 LS1997 CH4 + HO2 = CH3 + H2O2 9.03300000E+12 0.00 0.10309000E+06 !97 LS1997 CH4 + O2 = CH3 + HO2 3.97000000E+13 0.00 0.23800000E+06 !98 LS1997 ! HCO + H = CO + H2 9.00000000E+13 0.00 0.00000000E+00 !99 LS1997 HCO + O = CO + OH 3.00000000E+13 0.00 0.00000000E+00 !100 LS1997 HCO + O = CO2 + H 3.00000000E+13 0.00 0.00000000E+00 !101 LS1997 HCO + OH = CO + H2O 1.00000000E+14 0.00 0.00000000E+00 !102 LS1997 HCO + O2 = CO + HO2 4.52000000E+17 -1.85 0.14680000E+04 !103 LS1997 HCO + M = CO + H + M 1.86000000E+17 -1.00 0.71130000E+05 !104 LS1997 H2O/12.00/ CO/2.50/ CO2/2.50/ H2/1.89/ ! CH2O + H = HCO + H2 2.19000000E+08 1.77 0.12550000E+05 !105 LS1997 CH2O + O = HCO + OH 4.15000000E+11 0.57 0.11560000E+05 !106 LS1997 CH2O + OH = HCO + H2O 1.13000000E+09 1.18 -0.18700000E+04 !107 LS1997 CH2O + O2 = HCO + HO2 6.00000000E+13 0.00 0.17000000E+06 !108 LS1997 CH2O + HO2 = HCO + H2O2 2.00000000E+12 0.00 0.48800000E+05 !109 LS1997 CH2O + CH3 = HCO + CH4 4.09000000E+12 0.00 0.37000000E+05 !110 LS1997 CH2O + M = HCO + H + M 1.26000000E+16 0.00 0.32600000E+06 !111 LS1997 H2O/16.00/ CO/1.90/ CO2/1.90/ H2/2.50/ ! CH2OH + H = CH2O + H2 3.00000000E+13 0.00 0.00000000E+00 !112 LS1997 CH2OH + O = CH2O + OH 4.21000000E+13 0.00 0.00000000E+00 !113 LS1997 CH2OH + OH = CH2O + H2O 2.41000000E+13 0.00 0.00000000E+00 !114 LS1997 CH2OH + O2 = CH2O + HO2 1.00000000E+14 0.00 0.21000000E+05 !115 LS1997, corrected CH2OH + M = CH2O + H + M 1.22000000E+28 -4.00 0.13342000E+06 !116 LS1997, corrected ! CH3O + H = CH2O + H2 2.00000000E+13 0.00 0.00000000E+00 !117 LS1997 CH3O + O = CH2O + OH 6.00000000E+12 0.00 0.00000000E+00 !118 LS1997 CH3O + OH = CH2O + H2O 1.80000000E+13 0.00 0.00000000E+00 !119 LS1997 CH3O + O2 = CH2O + HO2 6.62000000E+10 0.00 0.10890000E+05 !120 LS1997 CH3O + M = CH2O + H + M 5.45000000E+13 0.00 0.56500000E+05 !121 LS1997 CH3O + CH3OH = CH2OH + CH3OH 3.01000000E+11 0.00 0.17040000E+05 !122 LS1997 ! CH3OH + M = CH2OH + H + M 2.00000000E+17 0.00 0.31589000E+06 !123 LS1997 CH3OH + M = CH2(S) + H2O + M 7.00000000E+15 0.00 0.27799000E+06 !124 LS1997 CH3OH + H = CH2OH + H2 4.00000000E+13 0.00 0.25500000E+05 !125 LS1997, corrected CH3OH + H = CH3O + H2 4.00000000E+12 0.00 0.25500000E+05 !126 LS1997 CH3OH + H = CH3 + H2O 5.01000000E+12 0.00 0.22170000E+05 !127 LS1997, corrected CH3OH + O = CH2OH + OH 3.88000000E+05 2.50 0.12900000E+05 !128 LS1997 CH3OH + O = CH3O + OH 1.00000000E+13 0.00 0.19590000E+05 !129 LS1997 CH3OH + OH = CH2OH + H2O 3.00000000E+04 2.65 -0.37000000E+04 !130 LS1997 CH3OH + OH = CH3O + H2O 5.30000000E+03 2.65 -0.37000000E+04 !131 LS1997 CH3OH + CH3 = CH2OH + CH4 3.19000000E+01 3.20 0.30000000E+05 !132 LS1997 CH3OH + O2 = CH2OH + HO2 2.05000000E+13 0.00 0.18800000E+06 !133 not in LS CH3OH + HO2 = CH2OH + H2O2 3.98000000E+13 0.00 0.81224000E+05 !134 not in LS ! ! C2 reactions ! C2 + O = CO + C 3.61000000E+14 0.00 0.00000000E+00 !135 not in LS C2 + O2 = CO + CO 8.97000000E+12 0.00 0.41000000E+04 !136 not in LS ! C2H + H2 = C2H2 + H 5.68000000E+10 0.90 0.83400000E+04 !137 LS1997 C2H + O = CO + CH 1.00000000E+13 0.00 0.00000000E+00 !138 LS1997 C2H + OH = HCCO + H 2.00000000E+13 0.00 0.00000000E+00 !139 LS1997 C2H + H2O = CH2CO + H 1.14000000E+13 0.00 0.16630000E+04 !140 LS1997 C2H + O2 = CO + CO + H 9.04000000E+12 0.00 -0.19100000E+04 !141 LS1997 C2H + CH3 = C3H3 + H 2.41000000E+13 0.00 0.00000000E+00 !142 LS1997 C2H + C2H = C2H2 + C2 1.81000000E+12 0.00 0.00000000E+00 !143 not in LS C2H + H = C2 + H2 3.61000000E+13 0.00 0.11825000E+06 !144 not in LS ! C2H2 + O = CH2(T) + CO 7.23000000E+05 2.09 0.65300000E+04 !145 LS1997 C2H2 + O = HCCO + H 6.51000000E+06 2.09 0.65300000E+04 !146 LS1997 C2H2 + OH = C2H + H2O 3.37000000E+07 2.00 0.58576000E+05 !147 LS1997 C2H2 + OH = CH2CO + H 3.79000000E+06 1.70 0.41840000E+04 !148 LS1997 C2H2 + O2 = C2H + HO2 1.20000000E+13 0.00 0.31170000E+06 !149 LS1997 C2H2 + O2 = HCCO + OH 2.00000000E+08 1.50 0.12600000E+06 !150 LS1997 C2H2 + HO2 = CH2CO + OH 6.00000000E+09 0.00 0.33260000E+05 !151 LS1997 C2H2 + M = C2H + H + M 4.00000000E+16 0.00 0.44700000E+06 !152 LS1997 ! C2H3 (+M) = C2H2 + H (+M) 2.00000000E+14 0.00 0.16628000E+06 !153 LS1997 LOW /4.16000000E+41 -7.50 0.19040000E+06/ TROE / 0.35 1E-30 1E+30/ C2H3 + H = C2H2 + H2 3.00000000E+13 0.00 0.00000000E+00 !154 LS2000 C2H3 + O = CH2CO + H 3.00000000E+13 0.00 0.00000000E+00 !155 LS1997 C2H3 + OH = C2H2 + H2O 2.00000000E+13 0.00 0.00000000E+00 !156 LS1997 C2H3 + O2 = HCO + CH2O 1.64000000E+21 -2.78 0.10560000E+05 !157 LS2000 C2H3 + O2 = C2H2 + HO2 1.66000000E+14 -0.83 0.10630000E+05 !158 LS2000 C2H3 + O2 = CH2CHO + O 2.50000000E+12 0.06 0.39700000E+04 !159 LS2000 C2H3 + HO2 = CH2CHO + OH 3.00000000E+13 0.00 0.00000000E+00 !160 LS1997, assigned CH2CHO to original C2H3O C2H3 + CH = C2H2 + CH2(T) 5.00000000E+13 0.00 0.00000000E+00 !161 LS1997 C2H3 + C2H = C2H2 + C2H2 3.00000000E+13 0.00 0.00000000E+00 !162 LS1997 ! C2H4 + H = C2H3 + H2 1.32500000E+06 2.53 0.51210000E+05 !163 LS1997 C2H4 + O = CH3 + HCO 8.10000000E+06 1.88 0.76000000E+03 !164 LS2000 C2H4 + O = CH2CHO + H 4.70000000E+06 1.88 0.76000000E+03 !165 LS2000 C2H4 + O = CH2CO + H2 6.75000000E+05 1.88 0.76000000E+03 !166 LS2000 ! C2H4 + OH = C2H3 + H2O 1.31200000E-01 4.20 -0.36000000E+04 !167 Senosiain et al. (2006) C2H4 + OH = CH2O + CH3 1.77600000E+05 1.68 0.86210000E+04 !168 Senosiain et al. (2006) p = 1 atm C2H4 + OH = CH3CHO + H 2.37800000E-02 3.91 0.72080000E+04 !169 Senosiain et al. (2006) p = 1 atm C2H4 + OH = CH2CHOH + H 3.19100000E+05 2.19 0.21990000E+05 !170 Senosiain et al. (2006) p = 1 atm C2H4 + OH = C2H4OH 6.02200000E+37 -8.14 0.33655000E+05 !171 Senosiain et al. (2006) p = 1 atm, assigned C2H4OH to original C2H5O DUPLICATE C2H4 + OH = C2H4OH 7.28600000E+31 -6.91 0.11947000E+05 !172 Senosiain et al. (2006) p = 1 atm, assigned C2H4OH to original C2H5O DUPLICATE C2H4 + M = C2H3 + H + M 2.60000000E+17 0.00 0.40400000E+06 !173 LS1997 ! C2H5 + O = CH3CHO + H 5.30000000E+13 0.00 0.00000000E+00 !174 Baulch et al. (2005) C2H5 + O = CH2O + CH3 3.97500000E+13 0.00 0.00000000E+00 !175 Baulch et al. (2005) C2H5 + O = C2H4 + OH 2.65000000E+13 0.00 0.00000000E+00 !176 Baulch et al. (2005) C2H5 + O = CO + CH4 + H 6.62500000E+12 0.00 0.00000000E+00 !177 Baulch et al. (2005) C2H5 + O = CO + CH3 + H2 6.62500000E+12 0.00 0.00000000E+00 !178 Baulch et al. (2005) C2H5 + OH = C2H4 + H2O 2.41000000E+13 0.00 0.00000000E+00 !179 Tsang et al. (1988) C2H5 + H = C2H4 + H2 1.81000000E+12 0.00 0.00000000E+00 !180 Tsang et al. (1988) C2H6 (+M) = C2H5 + H(+M) 8.85000000E+20 -1.23 0.42770000E+06 !181 Stewart et al., 1989 LOW /4.90000000E+42 -6.43 0.44840000E+06/ SRI /0.4761 16182 3371/ H2O/5.70/ O2/1.90/ CO/1.90/ CO2/3.30/ H2/1.10/ N2/1.60/ C2H4 + H (+M) = C2H5 (+M) 3.97518000E+09 1.28 0.54070000E+04 !182 Baulch et al. (2005) & LS2000 LOW /4.71565000E+18 0.00 0.31610000E+04/ TROE / 0.76 40 1025/ C2H5 + O2 = C2H4 + HO2 1.02000000E+10 0.00 -0.91400000E+04 !183 LS1997 ! C2H6 + H = C2H5 + H2 1.44500000E+09 1.50 0.31000000E+05 !184 LS1997 C2H6 + O = C2H5 + OH 1.81000000E+05 2.80 0.24277000E+05 !185 Baulch et al. (2005) C2H6 + OH = C2H5 + H2O 9.15000000E+06 2.00 0.41570000E+04 !186 Baulch et al. (2005) C2H6 + HO2 = C2H5 + H2O2 1.10000000E+05 2.50 0.70503000E+05 !187 Baulch et al. (2005) C2H6 + O2 = C2H5 + HO2 7.28000000E+05 2.50 0.20568800E+06 !188 Baulch et al. (2005) ! C2O + H = CH + CO 5.00000000E+13 0.00 0.00000000E+00 !189 LS1997 C2O + O = CO + CO 5.00000000E+13 0.00 0.00000000E+00 !190 LS1997 C2O + OH = CO + CO + H 2.00000000E+13 0.00 0.00000000E+00 !191 LS1997 C2O + O2 = CO + CO + O 2.00000000E+13 0.00 0.00000000E+00 !192 LS1997 ! HCCO + H = CH2(S) + CO 1.00000000E+14 0.00 0.00000000E+00 !193 LS1997 HCCO + O = CO + CO + H 9.63500000E+13 0.00 0.00000000E+00 !194 LS1997 HCCO + OH = C2O + H2O 3.00000000E+13 0.00 0.00000000E+00 !195 LS1997 HCCO + O2 = CO + CO + OH 1.00000000E+13 0.00 0.00000000E+00 !196 LS1997 HCCO + O2 = CO2 + CO + H 1.00000000E+13 0.00 0.00000000E+00 !197 LS1997 HCCO + CH = C2H2 + CO 5.00000000E+13 0.00 0.00000000E+00 !198 LS1997 HCCO + HCCO = C2H2 + CO + CO 1.00000000E+13 0.00 0.00000000E+00 !199 LS1997 HCCO + C2H2 = C3H3 + CO 1.00000000E+11 0.00 0.12600000E+05 !200 LS1997 CH + CO = HCCO 1.38000000E+13 0.00 0.83140000E+04 !201 LS1997 ! CH2(T) + CO = CH2CO 6.03000000E+08 0.00 0.00000000E+00 !202 LS1997 CH2CO + H = CH3 + CO 1.11000000E+07 2.00 0.83680000E+04 !203 LS1997 CH2CO + H = HCCO + H2 1.80000000E+14 0.00 0.35982000E+05 !204 LS1997 CH2CO + O = CO2 + CH2(T) 2.00000000E+13 0.00 0.96030000E+04 !205 LS1997 CH2CO + O = HCCO + OH 2.00000000E+07 2.00 0.41680000E+05 !206 LS1997 CH2CO + OH = CH2OH + CO 1.02000000E+13 0.00 0.00000000E+00 !207 LS1997 CH2CO + OH = HCCO + H2O 1.00000000E+07 2.00 0.12560000E+05 !208 LS1997 CH2CO + CH3 = C2H5 + CO 9.00000000E+10 0.00 0.00000000E+00 !209 LS1997 CH2CO + CH3 = HCCO + CH4 7.50000000E+12 0.00 0.54392000E+05 !210 LS1997 ! CH2CHO +H = CH3 + HCO 5.00000000E+13 0.00 0.00000000E+00 !211 Marinov (1999) CH2CHO +H = CH2CO + H2 2.00000000E+13 0.00 0.00000000E+00 !212 Marinov (1999) CH2CHO +O = CH2O + HCO 1.00000000E+14 0.00 0.00000000E+00 !213 Marinov (1999) CH2CHO +OH = CH2CO + H2O 3.00000000E+13 0.00 0.00000000E+00 !214 Marinov (1999) CH2CHO +O2 = CH2O + CO + OH 3.00000000E+10 0.00 0.00000000E+00 !215 Marinov (1999) CH2CHO +CH3 = C2H5 + CO + H 4.90000000E+14 -0.50 0.00000000E+00 !216 Marinov (1999) CH2CHO +HO2 = CH2O + HCO + OH 7.00000000E+12 0.00 0.00000000E+00 !217 Marinov (1999) CH2CHO +HO2 = CH3CHO + O2 3.00000000E+12 0.00 0.00000000E+00 !218 Marinov (1999) CH2CHO = CH3CO 1.00000000E+13 0.00 0.18410000E+06 !219 LS2000 CH2CHO = CH2CO + H 1.58000000E+13 0.00 0.19655000E+06 !220 LS2000 ! CH3CO (+M) = CH3 + CO (+M) 2.80000000E+13 0.00 0.71747000E+05 !221 LS2000 LOW /6.02300000E+15 0.00 0.58860000E+05/ ! c-C2H3O = CH2CHO 8.74000000E+31 -6.9 0.62735000E+05 !222 Yoshi et al. (2005) c-C2H3O = CH3 + CO 7.31000000E+12 0.00 0.59747000E+05 !223 Yoshi et al. (2005) c-C2H3O = CH2CO + H 4.96000000E+13 0.00 0.62187000E+05 !224 Yoshi et al. (2005) ! CH3CHO (+M) = CH3 + HCO (+M) 4.29000000E+22 -1.88 0.35764800E+06 !225 est., Gupte et al. (2007) LOW /2.24000000E+57 -10.81 0.39764700E+06/ !corrected, Bentz et al., J. Phys. Chem. A, 112, 6120 SRI /0.601 -0.13 1E-30 1.0 -0.162/ CH3CHO + H = CH3CO + H2 2.87000000E+09 1.16 0.10060000E+05 !226 est., Baulch et al. (2005) CH3CHO + H = CH2CHO + H2 1.23000000E+09 1.16 0.10060000E+05 !227 est., Baulch et al. (2005) CH3CHO + O = CH3CO + OH 5.26000000E+12 0.00 0.75660000E+04 !228 est., Baulch et al. (2005) CH3CHO + O = CH2CHO + OH 5.84000000E+11 0.00 0.75660000E+04 !229 est., Baulch et al. (2005) CH3CHO + O2 = CH3CO + HO2 1.20000000E+05 2.50 0.15713400E+06 !230 est., Baulch et al. (2005) CH3CHO + OH = CH3CO + H2O 2.46000000E+08 1.35 -0.65850000E+04 !231 est., Baulch et al. (2005) CH3CHO + OH = CH2CHO + H2O 4.34000000E+07 1.35 -0.65850000E+04 !232 est., Baulch et al. (2005) CH3CHO + HO2 = CH3CO + H2O2 4.09000000E+04 2.50 0.42692000E+05 !233 est., Baulch et al. (2005) CH3CHO + CH2(T) = CH3CO + CH3 2.50000000E+12 0.00 0.15890800E+05 !234 LS2000 CH3CHO + CH3 = CH3CO + CH4 3.49000000E-08 6.21 0.68170000E+04 !235 est., Baulch et al. (2005) ! CH2CHOH +H = CH2CHO + H2 2.00000000E+13 0.00 0.00000000E+00 !236 est. Vourliotakis et al., Poster, 32 Symposium, 2008 CH2CHOH +O = CH2CHO + OH 1.00000000E+13 0.00 0.00000000E+00 !237 est. Vourliotakis et al., Poster, 32 Symposium, 2008 CH2CHOH +OH = CH2CHO + H2O 1.00000000E+13 0.00 0.00000000E+00 !238 est. Vourliotakis et al., Poster, 32 Symposium, 2008 CH2CHOH +HO2 = CH2CHO + H2O2 5.00000000E+12 0.00 0.00000000E+00 !239 est. Vourliotakis et al., Poster, 32 Symposium, 2008 CH2CHOH +CH3 = CH2CHO + CH4 5.00000000E+12 0.00 0.00000000E+00 !240 est. Vourliotakis et al., Poster, 32 Symposium, 2008 ! c-C2H4O +H = CH2CHO + H2 5.00000000E+13 0.00 0.37656000E+05 !241 Yoshi et al. (2005) c-C2H4O +H = c-C2H3O + H2 2.00000000E+13 0.00 0.34727000E+05 !242 Yoshi et al. (2005) c-C2H4O +H = C2H4 + OH 9.51000000E+10 0.00 0.20920000E+05 !243 Yoshi et al. (2005) c-C2H4O +O = c-C2H3O + OH 1.91000000E+12 0.00 0.21966000E+05 !244 Yoshi et al. (2005) c-C2H4O +OH = c-C2H3O + H2O 1.78000000E+13 0.00 0.15104000E+05 !245 Yoshi et al. (2005) c-C2H4O +CH3 = c-C2H3O + CH4 1.07000000E+12 0.00 0.49497000E+05 !246 Yoshi et al. (2005) c-C2H4O = CH3CHO 3.18000000E+12 -0.76 0.19423800E+06 !247 Yoshi et al. (2005) ignored R1e, 1f, 1g c-C2H4O = CH2CHOH 1.05000000E+09 1.202 0.27739900E+06 !248 est., Vourliotakis et al., Poster, 32 Symposium, 2008 c-C2H4O = CH3 + HCO 5.57000000E+13 0.4 0.25892200E+06 !249 Yoshi et al. (2005) c-C2H4O = CH3CO + H 2.43000000E+13 0.25 0.27325700E+06 !250 Yoshi et al. (2005) c-C2H4O = CH4 + CO 1.07000000E+13 0.11 0.26686800E+06 !251 Yoshi et al. (2005) ! C2H4OH = CH2CHOH + H 2.00000000E+12 0.00 0.14341600E+06 !252 est., Hippler and Viskolcz (2000) C2H4OH + H = CH2CHOH + H2 8.00000000E+13 0.00 0.00000000E+00 !253 est. Vourliotakis et al., Poster, 32 Symposium, 2008 C2H4OH + O = CH2CHOH + OH 2.00000000E+13 0.00 0.00000000E+00 !254 est. Vourliotakis et al., Poster, 32 Symposium, 2008 C2H4OH + OH = CH2CHOH + H2O 2.00000000E+13 0.00 0.00000000E+00 !255 est. Vourliotakis et al., Poster, 32 Symposium, 2008 C2H4OH + O2 = CH3CHO + HO2 7.20000000E+13 0.00 0.15630000E+05 !256 est., Baulch et al. (2005) DUPLICATE C2H4OH + O2 = CH3CHO + HO2 2.90000000E+16 -1.50 0.00000000E+00 !257 est., Baulch et al. (2005) DUPLICATE ! C2H4OH = CH3CH2O 7.00000000E+12 0.00 0.13676500E+06 !258 Hippler and Viskolcz (2000) C2H4OH = CH3CHOH 2.00000000E+13 0.00 0.16835800E+06 !259 Hippler and Viskolcz (2000) ! CH3CHOH = CH3CHO + H 1.00000000E+12 0.00 0.10917700E+06 !260 est., Hippler and Viskolcz (2000) CH3CHOH = CH2CHOH + H 1.00000000E+12 0.00 0.16947700E+06 !261 est., Hippler and Viskolcz (2000) CH3CHOH + H = C2H4 + H2O 3.00000000E+13 0.00 0.00000000E+00 !262 Marinov (1999) CH3CHOH + H = CH3 + CH2OH 3.00000000E+13 0.00 0.00000000E+00 !263 Marinov (1999) CH3CHOH + O = CH3CHO + OH 2.00000000E+13 0.00 0.00000000E+00 !264 Marinov (1999) CH3CHOH + OH = CH3CHO + H2O 2.00000000E+13 0.00 0.00000000E+00 !265 Marinov (1999) CH3CHOH + O2 = CH3CHO + HO2 7.20000000E+13 0.00 0.15630000E+05 !266 est., Baulch et al. (2005) DUPLICATE CH3CHOH + O2 = CH3CHO + HO2 2.90000000E+16 -1.50 0.00000000E+00 !267 est., Baulch et al. (2005) DUPLICATE ! CH3CH2O = CH3CHO + H 5.43000000E+15 -0.69 0.93010000E+05 !268 Curran 2006 CH3CH2O = CH3 + CH2O 1.32000000E+20 -2.02 0.86818000E+05 !269 Curran 2006 CH3CH2O + H = CH3 + CH2OH 3.00000000E+13 0.00 0.00000000E+00 !270 Marinov (1999) CH3CH2O + H = C2H4 + H2O 3.00000000E+13 0.00 0.00000000E+00 !271 Marinov (1999) CH3CH2O + O = CH3CHO + OH 2.00000000E+13 0.00 0.00000000E+00 !272 Marinov (1999) CH3CH2O + OH = CH3CHO + H2O 2.00000000E+13 0.00 0.00000000E+00 !273 Marinov (1999) CH3CH2O + O2 = CH3CHO + HO2 4.00000000E+10 0.00 0.46020000E+04 !274 Marinov (1999) ! C2H5OH (+M) = CH3 + CH2OH (+M) 5.94000000E+23 -1.68 0.38142600E+06 !275 Marinov (1999) LOW /2.88000000E+85 -18.90 0.45988000E+06 / TROE / 0.5 200. 890. 4600./ H2O/5./ H2/2.0/ CO2/3.0/ CO/2.0/ C2H5OH (+M) = C2H5 + OH (+M) 1.25000000E+23 -1.54 0.40168500E+06 !276 Marinov (1999) LOW /3.25000000E+85 -18.81 0.48086700E+06 / TROE / 0.5 300. 900. 5000./ H2O/5./ H2/2.0/ CO2/3.0/ CO/2.0/ C2H5OH (+M) = C2H4 + H2O (+M) 2.79000000E+13 0.09 0.27671300E+06 !277 Marinov (1999) LOW /2.57000000E+83 -18.85 0.36171500E+06 / TROE / 0.70 350. 800. 3800./ H2O/5./ C2H5OH (+M) = CH3CHO + H2 (+M) 7.24000000E+11 0.095 0.38077300E+06 !278 Marinov (1999) LOW /4.46000000E+87 -19.42 0.48361200E+06 / TROE / 0.9 900. 1100. 3500./ H2O/5./ C2H5OH + OH = C2H4OH + H2O 1.74000000E+11 0.27 0.25100000E+04 !279 Marinov (1999) C2H5OH + OH = CH3CHOH + H2O 4.64000000E+11 0.15 0.00000000E+00 !280 Marinov (1999) C2H5OH + OH = CH3CH2O + H2O 7.46000000E+11 0.30 0.68370000E+04 !281 Marinov (1999) C2H5OH + H = C2H4OH + H2 1.88000000E+03 3.20 0.29922000E+05 !282 Park et al. (2003) C2H5OH + H = CH3CHOH + H2 1.79000000E+05 2.53 0.14308000E+05 !283 Park et al. (2003) C2H5OH + H = CH3CH2O + H2 5.36000000E+04 2.53 0.36622000E+05 !284 Park et al. (2003) C2H5OH + O = C2H4OH + OH 9.70000000E+02 3.23 0.19488000E+05 !285 Wu et al. (2007) C2H5OH + O = CH3CHOH + OH 1.45000000E+05 2.47 0.36660000E+04 !286 Wu et al. (2007) C2H5OH + O = CH3CH2O + OH 1.46000000E-03 4.73 0.72250000E+04 !287 Wu et al. (2007) C2H5OH + CH3 = C2H4OH + CH4 3.30000000E+02 3.30 0.51422000E+05 !288 Xu et al. (2004) C2H5OH + CH3 = CH3CHOH + CH4 2.00000000E+01 3.37 0.31942000E+05 !291 Xu et al. (2004) C2H5OH + CH3 = CH3CH2O + CH4 2.00000000E+00 3.57 0.32308000E+05 !292 Xu et al. (2004) C2H5OH + HO2 = CH3CHOH + H2O2 8.20000000E+03 2.55 0.44978000E+05 !293 Marinov (1999) C2H5OH + HO2 = C2H4OH + H2O2 1.23000000E+04 2.55 0.65898000E+05 !294 Marinov (1999) C2H5OH + HO2 = CH3CH2O + H2O2 2.50000000E+12 0.00 0.10041600E+06 !293 Marinov (1999) ! ! C3 Chemistry ! ! C3H + O = C2H + CO 6.80000000E+13 0.00 0.00000000E+00 !294 LS 1997 C3H + OH = C2H2 + CO 6.80000000E+13 0.00 0.00000000E+00 !295 LS 1997 C3H + O2 = HCCO + CO 9.04000000E+12 0.00 -0.19100000E+04 !296 LS 1997 C3H + H2O = C3H2O + H 1.15000000E+13 0.00 0.16630000E+04 !297 LS 1997 C3H + CH = C4H + H 7.00000000E+13 0.00 0.00000000E+00 !298 LS 1997 C3H + CH2(S) = C4H2 + H 8.00000000E+13 0.00 0.00000000E+00 !299 LS 1997 C3H + CH2(T) = C4H2 + H 8.00000000E+13 0.00 0.00000000E+00 !300 LS 1997 C3H + CH3 = i-C4H3 + H 4.00000000E+13 0.00 0.00000000E+00 !301 LS 1997 ! l-C3H2 + H = C3H + H2 1.00000000E+14 0.00 0.00000000E+00 !302 LS 1997 l-C3H2 + OH = C3H + H2O 2.00000000E+13 0.00 0.00000000E+00 !303 LS 1997 ! c-C3H2 + O = C2H + CO + H 1.40000000E+14 0.00 0.00000000E+00 !304 LS 1997 c-C3H2 + OH = C3H + H2O 6.00000000E+13 0.00 0.00000000E+00 !305 LS 1997 c-C3H2 + O2 = C2H2 + CO2 2.00000000E+12 0.00 0.00000000E+00 !306 LS 1997 c-C3H2 + O2 = C3H2O + O 2.00000000E+12 0.00 0.00000000E+00 !307 not in LS c-C3H2 + H = C3H + H2 1.00000000E+14 0.00 0.00000000E+00 !308 LS 1997 c-C3H2 + H2O = C3H2O + H2 5.73000000E+12 0.00 -0.31600000E+04 !309 LS 1997 c-C3H2 + CH3 = C4H4 + H 4.00000000E+13 0.00 0.00000000E+00 !310 LS 1997 c-C3H2 + CH2(S) = i-C4H3 + H 8.00000000E+13 0.00 0.00000000E+00 !311 LS 1997 c-C3H2 + CH = C4H2 + H 7.00000000E+13 0.00 0.00000000E+00 !312 LS 1997 ! c-C3H2 = l-C3H2 1.00000000E+13 0.00 0.27200000E+06 !313 LS 1997 ! C3H3 + H = l-C3H2 + H2 1.00000000E+13 0.00 0.90000000E+04 !314 LS 1997 C3H3 + O = C3H2O + H 1.40000000E+14 0.00 0.00000000E+00 !315 LS 1997 C3H3 + OH = C3H2O + H2 1.20000000E+13 0.00 0.00000000E+00 !316 LS 1997 C3H3 + O2 = CH2CO + HCO 3.00000000E+10 0.00 0.12000000E+05 !317 LS 1997 C3H3 + H2O = C2H3CHO + H 1.15000000E+13 0.00 0.10066000E+06 !318 LS 1997 ! C2H2 + CH3 = a-C3H4 + H 3.10000000E+12 0.00 0.71120000E+05 !319 LS 1997 C2H2 + CH3 = p-C3H4 + H 6.19000000E+12 0.00 0.71120000E+05 !320 LS 1997 C2H2 + CH3 = a-C3H5 1.09000000E+48 -10.90 0.11954500E+06 !321 LS 1997 C2H2 + CH3 = (1)-C3H5 2.43000000E+46 -10.90 0.83627000E+05 !322 LS 1997 ! a-C3H4 + H = (2)-C3H5 8.50000000E+12 0.00 0.83700000E+04 !323 LS 1997 a-C3H4 + H = a-C3H5 4.00000000E+12 0.00 0.11300000E+05 !324 LS 1997 a-C3H4 + H = C3H3 + H2 1.00000000E+12 0.00 0.62840000E+04 !325 LS 1997, corrected a-C3H4 + O = C2H3 + HCO 1.10000000E-02 4.61 -0.17800000E+05 !326 LS 1997 a-C3H4 + OH = CH2CO + CH3 3.12000000E+12 0.00 -0.16600000E+04 !327 LS 1997 a-C3H4 + OH = C3H3 + H2O 1.00000000E+12 0.00 0.62760000E+04 !328 LS 1997 a-C3H4 + O2 = C3H3 + HO2 4.00000000E+13 0.00 0.25750000E+06 !329 LS 1997 a-C3H4 + CH3 = C3H3 + CH4 2.00000000E+12 0.00 0.32200000E+05 !330 LS 1997 a-C3H4 + C2H = C3H3 + C2H2 1.00000000E+13 0.00 0.00000000E+00 !331 LS 1997 a-C3H4 + a-C3H4 = a-C3H5 + C3H3 5.00000000E+14 0.00 0.27088000E+06 !332 LS 1997 a-C3H4 + a-C3H5 = C3H3 + C3H6 2.00000000E+12 0.00 0.32240000E+05 !333 LS 1997 a-C3H4 + M = C3H3 + H + M 2.00000000E+18 0.00 0.33471700E+06 !334 LS 1997 ! c-C3H4 = a-C3H4 1.51300000E+14 0.00 0.21100000E+06 !335 LS 1997 c-C3H4 = p-C3H4 7.08000000E+13 0.00 0.18296000E+06 !336 LS 1997 ! p-C3H4 + H = (2)-C3H5 6.50000000E+12 0.00 0.83730000E+04 !337 LS 1997 p-C3H4 + H = (1)-C3H5 5.80000000E+12 0.00 0.12980000E+05 !338 LS 1997 p-C3H4 + H = C3H3 + H2 1.00000000E+12 0.00 0.62840000E+04 !339 LS 1997, corrected p-C3H4 + O = CH2CO + CH2(T) 6.40000000E+12 0.00 0.84100000E+04 !340 LS 1997 p-C3H4 + O = C2H3 + HCO 3.20000000E+12 0.00 0.84100000E+04 !341 LS 1997 p-C3H4 + O = HCCO + CH3 6.30000000E+12 0.00 0.84100000E+04 !342 LS 1997 p-C3H4 + OH = C2H4 + HCO 5.00000000E-04 4.50 -0.41900000E+04 !343 LS 1997 p-C3H4 + OH = C3H3 + H2O 3.00000000E+03 3.00 0.83700000E+03 !344 LS 1997 p-C3H4 + O2 = HCCO + CH2(T)+ OH 2.00000000E+08 1.50 0.12600000E+06 !345 LS 1997 p-C3H4 + O2 = C3H3 + HO2 5.00000000E+12 0.00 0.21300000E+06 !346 LS 1997 p-C3H4 + CH3 = C3H3 + CH4 2.00000000E+12 0.00 0.32200000E+05 !347 LS 1997 p-C3H4 + C2H = C3H3 + C2H2 1.00000000E+13 0.00 0.00000000E+00 !348 LS 1997 p-C3H4 + a-C3H5 = C3H3 + C3H6 2.00000000E+12 0.00 0.32240000E+05 !349 LS 1997 p-C3H4 + M = C3H3 + H + M 4.70000000E+18 0.00 0.33417000E+06 !350 LS 1997 ! a-C3H5 + H = a-C3H4 + H2 1.81000000E+13 0.00 0.00000000E+00 !351 LS 1997 a-C3H5 + O = C2H3CHO + H 1.80700000E+14 0.00 0.00000000E+00 !352 LS 1997 a-C3H5 + O2 = C2H3CHO + OH 4.21000000E+09 0.00 -0.96230000E+04 !353 LS 1997 a-C3H5 + CH3 = a-C3H4 + CH4 3.00000000E+12 -0.32 -0.54900000E+03 !354 LS 1997 a-C3H5 + C2H3 = C2H4 + a-C3H4 2.41000000E+12 0.00 0.00000000E+00 !355 LS 1997 a-C3H5 + C2H5 = C2H6 + a-C3H4 9.60000000E+11 0.00 -0.54900000E+03 !356 LS 1997 a-C3H5 + a-C3H5 = a-C3H4 + C3H6 8.43000000E+10 0.00 -0.10970000E+04 !357 LS 1997 a-C3H5 + OH = C2H2 + CH2O + H2 1.50000000E+13 0.00 0.00000000E+00 !358 LS 1997 a-C3H5 + O2 = c-C2H3O + CH2O 7.81000000E+09 0.00 -0.96230000E+04 !359 LS 1997 a-C3H5 + HO2 = c-C3H5O + OH 8.91000000E+12 0.00 0.00000000E+00 !360 LS 1997 ! (1)-C3H5 + H = a-C3H4 + H2 1.81000000E+13 0.00 0.00000000E+00 !361 LS 1997 (1)-C3H5 + O = CH2CO + CH3 1.80700000E+14 0.00 0.00000000E+00 !362 LS 1997 (1)-C3H5 + O2 = C2H3CHO + OH 2.17000000E+12 0.00 0.00000000E+00 !363 LS 1997 (1)-C3H5 + O2 = CH2CHO + CH2O 2.17000000E+12 0.00 0.00000000E+00 !364 LS 1997 assigned CH2CHO to original C2H3O (1)-C3H5 + CH3 = a-C3H4 + CH4 1.00000000E+11 0.00 0.00000000E+00 !365 LS 1997 (1)-C3H5 + C2H3 = C2H4 + a-C3H4 1.00000000E+11 0.00 0.00000000E+00 !366 LS 1997 (1)-C3H5 + C2H5 = C2H6 + a-C3H4 1.00000000E+11 0.00 0.00000000E+00 !367 LS 1997 ! (2)-C3H5 + H = a-C3H4 + H2 1.81000000E+13 0.00 0.00000000E+00 !368 LS 1997 (2)-C3H5 + O = HCCO + CH3 + H 1.80700000E+14 0.00 0.00000000E+00 !369 LS 1997 (2)-C3H5 + O2 = C2H3CHO + OH 2.17000000E+12 0.00 0.00000000E+00 !370 LS 1997 (2)-C3H5 + O2 = CH3CO + CH2O 2.17000000E+12 0.00 0.00000000E+00 !371 LS 1997 assigned CH3CO to original C2H3O (2)-C3H5 + CH3 = a-C3H4 + CH4 1.00000000E+11 0.00 0.00000000E+00 !372 LS 1997 (2)-C3H5 + C2H3 = C2H4 + a-C3H4 1.00000000E+11 0.00 0.00000000E+00 !373 LS 1997 (2)-C3H5 + C2H5 = C2H6 + a-C3H4 1.00000000E+11 0.00 0.00000000E+00 !374 LS 1997 ! C3H6 = C2H3 + CH3 1.10000000E+21 -1.20 0.40884000E+06 !375 LS 1997, ignore footnote, hpl Tsang, 1991 C3H6 = a-C3H5 + H 4.57000000E+14 0.00 0.37220000E+06 !376 LS 1997 C3H6 = (1)-C3H5+ H 7.59000000E+14 0.00 0.42412000E+06 !377 LS 1997 C3H6 = (2)-C3H5+ H 1.45000000E+15 0.00 0.41056000E+06 !378 LS 1997 C3H6 + H = C2H4 + CH3 2.60000000E+08 1.50 0.83640000E+04 !379 LS 1997 C3H6 + H = a-C3H5 + H2 1.72800000E+05 2.50 0.10425000E+05 !380 LS 1997 C3H6 + H = (1)-C3H5+ H2 4.10000000E+05 2.50 0.40980000E+05 !381 LS 1997 C3H6 + H = (2)-C3H5+ H2 8.03600000E+05 2.50 0.51390000E+05 !382 LS 1997 C3H6 + O = C2H5 + HCO 5.21700000E+07 1.57 -0.26290000E+04 !383 LS 1997 C3H6 + O = C2H4 + CH2O 3.48400000E+07 1.57 -0.26290000E+04 !384 LS 1997 C3H6 + O = CH3 + CH3 + CO 6.96000000E+07 1.57 -0.26290000E+04 !385 LS 1997 C3H6 + OH = a-C3H5 + H2O 1.23000000E+13 0.00 0.28870000E+05 !386 LS 1997 C3H6 + OH = (1)-C3H5+ H2O 4.10000000E+12 0.00 0.28870000E+05 !387 LS 1997 C3H6 + OH = (2)-C3H5+ H2O 4.10000000E+12 0.00 0.28870000E+05 !388 LS 1997 C3H6 + O2 = a-C3H5 + HO2 1.95000000E+12 0.00 0.16328000E+06 !389 LS 1997 C3H6 + O2 = (1)-C3H5+ HO2 2.00000000E+13 0.00 0.19929000E+06 !390 LS 1997 C3H6 + O2 = (2)-C3H5+ HO2 2.00000000E+13 0.00 0.18422000E+06 !391 LS 1997 C3H6 + CH3 = a-C3H5 + CH4 2.21600000E+00 3.50 0.23740000E+05 !392 LS 1997 C3H6 + CH3 = (1)-C3H5+ CH4 8.42000000E-01 3.50 0.48770000E+05 !393 LS 1997 C3H6 + CH3 = (2)-C3H5+ CH4 1.35100000E+00 3.50 0.53760000E+05 !394 LS 1997 C3H6 + C2H5 = a-C3H5 + C2H6 2.22000000E+00 3.50 0.27770000E+05 !395 LS 1997 ! n-C3H7 + H = C3H8 2.00000000E+13 0.00 0.00000000E+00 !396 LS 1997 n-C3H7 + O2 = C3H6 + HO2 1.00000000E+12 0.00 0.20910000E+05 !397 LS 1997 n-C3H7 = C2H4 + CH3 3.00000000E+14 0.00 0.13900000E+06 !398 LS 1997 C3H6 + H = n-C3H7 7.23000000E+12 0.00 0.12140000E+05 !399 LS 1997 ! i-C3H7 + H = C3H8 2.00000000E+13 0.00 0.00000000E+00 !400 LS 1997 i-C3H7 + O2 = C3H6 + HO2 1.00000000E+12 0.00 0.12500000E+05 !401 LS 1997 i-C3H7 = C2H4 + CH3 2.00000000E+10 0.00 0.12350000E+06 !402 LS 1997 i-C3H7 = C3H6 + H 6.30000000E+13 0.00 0.15439000E+06 !403 LS 1997 ! C3H8 (+M) = C2H5 + CH3 (+M) 1.10000000E+17 0.00 0.35300000E+06 !404 LS 1997 LOW /7.82800000E+18 0.00 0.27187000E+06/ TROE / 0.24 38 1946/ C3H8 + H = n-C3H7 + H2 1.30000000E+14 0.00 0.40600000E+05 !405 LS 1997 C3H8 + H = i-C3H7 + H2 1.00000000E+14 0.00 0.34900000E+05 !406 LS 1997 C3H8 + O = n-C3H7 + OH 3.00000000E+13 0.00 0.24100000E+05 !407 LS 1997 C3H8 + O = i-C3H7 + OH 2.60000000E+13 0.00 0.18700000E+05 !408 LS 1997 C3H8 + OH = n-C3H7 + H2O 5.75400000E+08 1.40 0.35580000E+04 !409 LS 1997 C3H8 + OH = i-C3H7 + H2O 4.78600000E+08 1.40 0.35580000E+04 !410 LS 1997 C3H8 + CH3 = n-C3H7 + CH4 9.03300000E-01 3.65 0.29900000E+05 !411 LS 1997 C3H8 + CH3 = i-C3H7 + CH4 1.50550000E+00 3.46 0.22900000E+05 !412 LS 1997 ! C3H2O = C2H2 + CO 8.51000000E+14 0.00 0.29700000E+06 !413 LS 1997 C3H2O + O = HCO + HCCO 1.00000000E+13 0.00 0.00000000E+00 !414 LS 1997 C3H2O + OH = HCO + CH2CO 1.00000000E+13 0.00 0.00000000E+00 !415 LS 1997 C2H3CO = C2H3 + CO 1.00000000E+12 0.00 0.13827000E+06 !416 LS 1997 C2H3CO + H = C3H2O + H2 6.00000000E+13 0.00 0.00000000E+00 !417 LS 1997 C2H3CO + O = C3H2O + OH 7.83000000E+13 0.00 0.00000000E+00 !418 LS 1997 ! C2H3CHO = C2H3 + HCO 1.00000000E+14 0.00 0.42200000E+06 !419 LS 1997 C2H3CHO + H = C2H3CO + H2 3.98000000E+13 0.00 0.17580000E+05 !420 LS 1997 C2H3CHO + O = C2H3CO + OH 5.00000000E+12 0.00 0.75000000E+04 !421 LS 1997 C2H3CHO + OH = C2H3CO + H2O 1.00000000E+13 0.00 0.00000000E+00 !422 LS 1997 C2H3CHO + HO2 = C2H3CO + H2O2 1.69800000E+12 0.00 0.44800000E+05 !423 LS 1997 ! C2H5CO = CH2CO + CH3 8.00000000E+13 0.00 0.12552000E+06 !424 LS 1997, corrected C2H5CO = C2H5 + CO 2.95000000E+12 0.00 0.46442000E+05 !425 LS 1997 ! C2H4CHO = C2H4 + HCO 8.00000000E+13 0.00 0.83680000E+05 !426 LS 1997 C2H4CHO + O2 = C2H3CHO + HO2 1.73700000E+11 0.00 0.73270000E+04 !427 LS 1997 ! CH3COCH2 = CH2CO + CH3 8.00000000E+13 0.00 0.10878400E+06 !428 LS 1997 ! c-C3H5O = C2H5CO 1.84000000E+14 0.00 0.24476000E+06 !429 LS 1997 c-C3H5O = C2H4CHO 1.84000000E+14 0.00 0.24476000E+06 !430 LS 1997 c-C3H5O = CH2CO + CH3 1.51000000E+14 0.00 0.25062200E+06 !431 LS 1997 c-C3H5O = C2H4 + HCO 2.45000000E+14 0.00 0.24476400E+06 !432 LS 1997 c-C3H5O = C2H3 + CH2O 3.24000000E+13 0.00 0.24602000E+06 !433 LS 1997 ! C2H5CHO = C2H5 + HCO 7.25000000E+16 0.00 0.34476000E+06 !434 LS 1997 C2H5CHO = CH2CHO + CH3 4.78000000E+16 0.00 0.35146000E+06 !435 LS 1997 assigned CH2CHO to original C2H3O C2H5CHO + H = C2H5CO + H2 1.00000000E+14 0.00 0.37656000E+05 !436 LS 1997 C2H5CHO + H = C2H4CHO + H2 1.00000000E+14 0.00 0.37656000E+05 !437 LS 1997 C2H5CHO + O = C2H5CO + OH 5.68000000E+12 0.00 0.64520000E+04 !438 LS 1997 C2H5CHO + O = C2H4CHO + OH 5.68000000E+12 0.00 0.64520000E+04 !439 LS 1997 C2H5CHO + OH = C2H5CO + H2O 1.21000000E+13 0.00 0.00000000E+00 !440 LS 1997 C2H5CHO + OH = C2H4CHO + H2O 1.21000000E+13 0.00 0.00000000E+00 !441 LS 1997 C2H5CHO + CH3 = C2H5CO + CH4 5.00000000E+12 0.00 0.33472000E+05 !442 LS 1997 C2H5CHO + CH3 = C2H4CHO + CH4 5.00000000E+12 0.00 0.33472000E+05 !443 LS 1997 ! CH3COCH3 = CH3CO + CH3 2.48000000E+16 0.00 0.34057800E+06 !444 LS 1997 assigned CH3CO to original C2H3O CH3COCH3 + H = CH3COCH2 + H2 2.00000000E+14 0.00 0.37656000E+05 !445 LS 1997 CH3COCH3 + OH = CH3COCH2 + H2O 1.02000000E+12 0.00 0.49890000E+04 !446 LS 1997 CH3COCH3 + O = CH3COCH2 + OH 1.00000000E+13 0.00 0.24943000E+05 !447 LS 1997 CH3COCH3 + CH3 = CH3COCH2 + CH4 5.00000000E+12 0.00 0.33472000E+05 !448 LS 1997 ! C3H6 + HO2 = c-C3H6O + OH 1.29000000E+12 0.00 0.62380000E+05 !449 LS 1997 c-C3H6O = c-C3H5O + H 8.00000000E+14 0.00 0.38392800E+06 !450 LS 1997 c-C3H6O = c-C2H3O + CH3 8.00000000E+15 0.00 0.38492800E+06 !451 LS 1997 c-C3H6O + H = c-C3H5O + H2 5.00000000E+12 0.00 0.62760000E+04 !452 LS 1997 c-C3H6O + OH = c-C3H5O + H2O 2.00000000E+13 0.00 0.12803000E+05 !453 LS 1997 c-C3H6O + O = c-C3H5O + OH 3.00000000E+13 0.00 0.21757000E+05 !454 LS 1997 c-C3H6O + HO2 = c-C3H5O + H2O2 3.24000000E+11 0.00 0.62342000E+05 !455 LS 1997 c-C3H6O = CH3COCH3 1.01000000E+14 0.00 0.25062000E+06 !456 LS 1997 c-C3H6O = C2H5CHO 1.84000000E+14 0.00 0.24476000E+06 !457 LS 1997 ! C3H6 + OH = C3H6OH 2.75000000E+12 0.00 -0.43500000E+04 !458 LS 1997 C3H6OH = C2H5 + CH2O 1.41000000E+09 0.00 0.72000000E+05 !459 LS 1997 C3H6OH = CH3CHO + CH3 1.00000000E+09 0.00 0.72000000E+05 !460 LS 1997 C3H6OH + O2 = CH3CHO + CH2O + OH 1.00000000E+12 0.00 -0.46000000E+04 !461 LS 1997 ! ! C4 Chemistry ! ! C2H2 + C2H2 = n-C4H3 + H 1.00000000E+12 0.00 0.27614000E+06 !462 LS 1997 C2H2 + C2H2 = i-C4H3 + H 2.00000000E+12 0.00 0.26800000E+06 !463 LS 1997 C2H3 + C2H2 = C4H4 + H 4.68000000E+12 0.00 0.21700000E+05 !464 LS 1997 c-C3H2 + CH2(T) = i-C4H3 + H 8.00000000E+13 0.00 0.00000000E+00 !465 LS 1997 C3H3 + CH = n-C4H3 + H 7.00000000E+13 0.00 0.00000000E+00 !466 LS 1997 C3H3 + CH = i-C4H3 + H 7.00000000E+13 0.00 0.00000000E+00 !467 LS 1997 C3H3 + CH2(T) = C4H4 + H 8.00000000E+13 0.00 0.00000000E+00 !468 LS 1997 C3H3 + CH2(S) = C4H4 + H 8.00000000E+13 0.00 0.00000000E+00 !469 LS 1997 C2H2 + C2H = C4H2 + H 1.20000000E+14 0.00 0.00000000E+00 !470 LS 1997 C2H4 + C2H = C4H4 + H 1.21000000E+13 0.00 0.00000000E+00 !471 LS 1997 C2H3 + C2H = C4H4 1.00000000E+14 0.00 0.00000000E+00 !472 LS 1997 C2H + C4H2 = C6H2 + H 1.20000000E+14 0.00 0.00000000E+00 !473 LS 1997 C2H + C6H2 = C8H2 + H 1.20000000E+14 0.00 0.00000000E+00 !474 LS 1997 C2H + C2H = C4H + H 1.00000000E+14 0.00 0.00000000E+00 !475 LS 1997 C4H + H2 = C4H2 + H 4.07400000E+05 2.40 0.84000000E+03 !476 LS 1997 C4H + C2H2 = C6H2 + H 1.20000000E+14 0.00 0.00000000E+00 !477 LS 1997 C4H + C4H2 = C8H2 + H 1.20000000E+14 0.00 0.00000000E+00 !478 LS 1997 C4H2 = C4H + H 7.80000000E+14 0.00 0.50240000E+06 !479 LS 1997 C4H2 + C4H2 = C8H2 + H + H 1.50000000E+14 0.00 0.23450000E+06 !480 LS 1997 !C2H2 + C4H2 = C6H2 + H + H 1.50000000E+14 0.00 0.23450000E+06 !484 LS 1997 - omitted! C2H2 + C6H2 = C8H2 + H + H 1.50000000E+14 0.00 0.23450000E+06 !481 LS 1997 ! C4H2 + O = c-C3H2 + CO 9.00000000E+11 0.00 0.00000000E+00 !482 LS 1997 C4H2 + OH = C4H2O + H 6.69000000E+12 0.00 -0.17160000E+04 !483 LS 1997 C4H2O + OH = C2H2 + CO + CO + H 1.00000000E+15 0.00 0.00000000E+00 !484 LS 1997 ! n-C4H3 (+M) = C4H2 + H (+M) 1.00000000E+14 0.00 0.15072000E+06 !485 LS 1997 LOW /1.00000000E+14 0.00 0.12552000E+06/ n-C4H3 + H = C4H2 + H2 8.13000000E+13 0.00 0.00000000E+00 !486 LS 1997 n-C4H3 + OH = C4H2 + H2O 3.00000000E+13 0.00 0.00000000E+00 !487 LS 1997 i-C4H3 = n-C4H3 1.50000000E+13 0.00 0.28345000E+06 !488 LS 1997 i-C4H3 (+M) = C4H2 + H (+M) 1.00000000E+14 0.00 0.23027000E+06 !489 LS 1997 LOW /2.00000000E+15 0.00 0.20083000E+06/ i-C4H3 + H = C4H2 + H2 8.13000000E+13 0.00 0.00000000E+00 !490 LS 1997 i-C4H3 + O = C4H2 + OH 2.00000000E+13 0.00 0.00000000E+00 !491 LS 1997 i-C4H3 + OH = C4H2 + H2O 3.00000000E+13 0.00 0.00000000E+00 !492 LS 1997 i-C4H3 + O2 = C4H2 + HO2 1.00000000E+12 0.00 0.12550000E+05 !493 LS 1997 C4H4 = i-C4H3 + H 8.63000000E+09 0.00 0.24686000E+06 !494 LS 1997 C4H4 + H = n-C4H3 + H2 2.00000000E+07 2.00 0.25170000E+05 !495 LS 1997 C4H4 + O = a-C3H4 + CO 2.95000000E+12 0.00 0.00000000E+00 !496 LS 1997 C4H4 + OH = n-C4H3 + H2O 1.00000000E+07 2.00 0.12600000E+05 !497 LS 1997 C4H4 + C2H = i-C4H3 + C2H2 3.98000000E+13 0.00 0.00000000E+00 !498 LS 1997 C4H4 + CH = C5H5 8.00000000E+13 0.00 0.00000000E+00 !499 LS 1997 a-C3H4 + CH = C4H4 + H 2.77000000E+14 0.00 0.00000000E+00 !500 LS 1997 p-C3H4 + CH = C4H4 + H 2.77000000E+14 0.00 0.00000000E+00 !501 LS 1997 ! (1,2)-C4H5 (+M) = C4H4 + H (+M) 1.00000000E+14 0.00 0.20920000E+06 !502 LS 1997 LOW /2.00000000E+15 0.00 0.17573000E+06/ (1,2)-C4H5 + H = C4H4 + H2 1.00000000E+14 0.00 0.00000000E+00 !503 LS 1997 (1,2)-C4H5 + OH = C4H4 + H2O 2.00000000E+07 2.00 0.41800000E+04 !504 LS 1997 (1,2)-C4H5 + O = CH2CO + C2H3 1.80700000E+14 0.00 0.00000000E+00 !505 LS 1997 (1,2)-C4H5 + O2 = C2H3CO + CH2O 4.15000000E+10 0.00 0.10500000E+05 !506 LS 1997 (1,2)-C4H5 = (1,3)-C4H5 1.50000000E+13 0.00 0.28345000E+06 !507 LS 1997 ! (1,3)-C4H5 (+M) = C4H4 + H (+M) 1.00000000E+14 0.00 0.15490000E+06 !508 LS 1997 LOW /1.00000000E+14 0.00 0.12552000E+06/ C2H2 + C2H3 = (1,3)-C4H5 9.30000000E+38 -8.76 0.50241600E+05 !509 reverse reaction in LS 1997 (1,3)-C4H5 + H = C4H4 + H2 1.00000000E+14 0.00 0.00000000E+00 !510 LS 1997 (1,3)-C4H5 + OH = C4H4 + H2O 2.00000000E+07 2.00 0.41800000E+04 !511 LS 1997 (1,3)-C4H5 + O = a-C3H4 + HCO 1.80700000E+14 0.00 0.00000000E+00 !512 LS 1997 (1,3)-C4H5 + O2 = c-C2H3O + CH2CO 2.00000000E+12 0.00 0.00000000E+00 !513 LS 1997 (1,3)-C4H5 + O2 = C2H3CHO + HCO 5.00000000E+11 0.00 0.00000000E+00 !514 LS 1997 (1,3)-C4H5 + O2 = C4H4O + OH 5.00000000E+11 0.00 0.00000000E+00 !515 LS 1997 (1,3)-C4H5 + HO2 = a-C3H4 + HCO + OH 8.91000000E+12 0.00 0.00000000E+00 !516 LS 1997 ! i-C4H5 = (1,3)-C4H5 1.50000000E+13 0.00 0.28345000E+06 !517 LS 1997 i-C4H5 (+M) = C4H4 + H (+M) 1.00000000E+14 0.00 0.20934000E+06 !518 LS 1997 LOW /2.00000000E+15 0.00 0.17573000E+06/ i-C4H5 + H = C4H4 + H2 1.00000000E+14 0.00 0.00000000E+00 !519 LS 1997 i-C4H5 + OH = C4H4 + H2O 2.00000000E+07 2.00 0.41800000E+04 !520 LS 1997 i-C4H5 + O = CH2CO + C2H3 1.80700000E+14 0.00 0.00000000E+00 !521 LS 1997 i-C4H5 + O2 = c-C2H3O + CH2CO 4.15000000E+10 0.00 0.10500000E+05 !522 LS 1997 ! (1,2)-C4H6 = C3H3 + CH3 2.00000000E+11 0.00 0.24890000E+06 !523 LS 1997 (1,2)-C4H6 = i-C4H5 + H 4.20000000E+15 0.00 0.38710000E+06 !524 LS 1997 (1,2)-C4H6 + H = C2H3 + C2H4 4.00000000E+11 0.00 0.00000000E+00 !525 LS 1997 (1,2)-C4H6 + H = (1,2)-C4H5 + H2 1.00000000E+14 0.00 0.60710000E+05 !526 LS 1997 (1,2)-C4H6 + H = a-C3H4 + CH3 6.00000000E+12 0.00 0.87860000E+04 !527 LS 1997 (1,2)-C4H6 + O = C2H3CO + CH3 3.58000000E+12 0.00 0.00000000E+00 !528 LS 1997 (1,2)-C4H6 + OH = (1,2)-C4H5 + H2O 1.62000000E+13 0.00 0.00000000E+00 !529 LS 1997 (1,2)-C4H6 + CH3 = (1,2)-C4H5 + CH4 7.00000000E+13 0.00 0.25000000E+05 !530 LS 1997 (1,2)-C4H6 + C3H3 = (1,2)-C4H5 + a-C3H4 1.00000000E+13 0.00 0.25000000E+05 !531 LS 1997 (1,2)-C4H6 + C3H3 = (1,2)-C4H5 + p-C3H4 1.00000000E+13 0.00 0.25000000E+05 !532 LS 1997 ! C2H3 + C2H3 = (1,3)-C4H6 1.00000000E+13 0.00 0.00000000E+00 !533 LS 1997 (1,3)-C4H6 = i-C4H5 + H 4.20000000E+15 0.00 0.41421600E+06 !534 LS 1997 (1,3)-C4H6 + H = (1,3)-C4H5 + H2 6.30000000E+10 0.70 0.25100000E+05 !535 LS 1997 (1,3)-C4H6 + H = C2H3 + C2H4 5.00000000E+11 0.00 0.00000000E+00 !536 LS 1997 (1,3)-C4H6 + H = a-C3H4 + CH3 6.00000000E+12 0.00 0.29710000E+05 !537 LS 1997 (1,3)-C4H6 + O = c-C4H6O 6.30000000E+08 1.45 -0.35920000E+04 !538 LS 1997 (1,3)-C4H6 + O = CH2CO + C2H4 1.00000000E+12 0.00 0.00000000E+00 !539 LS 1997 (1,3)-C4H6 + O = p-C3H4 + CH2O 1.00000000E+12 0.00 0.00000000E+00 !540 LS 1997 (1,3)-C4H6 + OH = (1,3)-C4H5 + H2O 2.00000000E+07 2.00 0.20930000E+05 !541 LS 1997 (1,3)-C4H6 + OH = a-C3H5 + CH2O 2.81000000E+12 0.00 -0.36600000E+04 !542 LS 1997 (1,3)-C4H6 + OH = C2H3CHO + CH3 2.81000000E+12 0.00 -0.36600000E+04 !543 LS 1997 (1,3)-C4H6 + OH = CH2CHO + C2H4 2.81000000E+12 0.00 -0.36600000E+04 !544 LS 1997 assigned original C2H3O (1,3)-C4H6 + O2 = (1,3)-C4H5 + HO2 4.00000000E+13 0.00 0.24200000E+06 !545 LS 1997 (1,3)-C4H6 + HO2 = C2H3CHO + CH2O + H 1.30000000E+12 0.00 0.62600000E+05 !546 LS 1997 (1,3)-C4H6 + C2H3 = (1,3)-C4H5 + C2H4 6.31000000E+13 0.00 0.60700000E+05 !547 LS 1997 (1,3)-C4H6 + CH3 = (1,3)-C4H5 + CH4 7.00000000E+13 0.00 0.25000000E+05 !548 LS 1997 (1,3)-C4H6 + C3H3 = (1,3)-C4H5 + a-C3H4 2.00000000E+12 0.00 0.75312000E+05 !549 LS 1997 (1,3)-C4H6 + C3H3 = (1,3)-C4H5 + p-C3H4 1.00000000E+13 0.00 0.75312000E+05 !550 LS 1997 ! CH2(S) + p-C3H4 = c-C4H6 1.60000000E+14 0.00 0.00000000E+00 !551 LS 1997 c-C4H6 = (1,3)-C4H6 3.00000000E+13 0.00 0.17700000E+06 !552 LS 1997 c-C4H6 = (1,2)-C4H6 3.00000000E+13 0.00 0.18300000E+06 !553 LS 1997 c-C4H6 = (2)-C4H6 5.25000000E+12 0.00 0.15800000E+06 !554 LS 1997 a-C3H4 + CH2(S) = c-C4H6 1.60000000E+14 0.00 0.00000000E+00 !555 LS 1997 a-C3H4 + CH2(T) = c-C4H6 1.60000000E+13 0.00 0.00000000E+00 !556 LS 1997 p-C3H4 + CH2(T) = c-C4H6 1.60000000E+13 0.00 0.00000000E+00 !557 LS 1997 ! (2)-C4H6 = (1,3)-C4H6 3.00000000E+13 0.00 0.27196000E+06 !558 LS 1997 (2)-C4H6 = (1,2)-C4H6 3.00000000E+13 0.00 0.28032800E+06 !559 LS 1997 (2)-C4H6 + H = p-C3H4 + CH3 6.50000000E+04 2.50 0.41840000E+04 !560 LS 1997 (2)-C4H6 + O = C3H6 + CO 6.00000000E+13 0.00 0.74800000E+04 !561 LS 1997 ! (1)-C4H6 = (1,2)-C4H6 2.50000000E+13 0.00 0.27196000E+06 !562 LS 1997 (1)-C4H6 = C3H3 + CH3 3.00000000E+13 0.00 0.31714700E+06 !563 LS 1997 (1)-C4H6 + H = a-C3H4 + CH3 1.30000000E+05 2.50 0.41840000E+04 !564 LS 1997 (1)-C4H6 + H = C2H5 + C2H2 6.50000000E+04 2.50 0.41840000E+04 !565 LS 1997 (1)-C4H6 + O = C3H6 + CO 2.00000000E+13 0.00 0.69400000E+04 !566 LS 1997 ! C4H4O = p-C3H4 + CO 1.78000000E+15 0.00 0.32425800E+06 !567 LS 1997 C4H4O = CH2CO + C2H2 5.01000000E+14 0.00 0.32425800E+06 !568 LS 1997 ! c-C4H6O = C3H5CHO 1.35000000E+15 0.00 0.21170700E+06 !569 LS 1997 c-C4H6O = c-C2H3O + C2H3 1.00000000E+16 0.00 0.28451200E+06 !570 LS 1997 ! C3H5CHO = C3H6 + CO 1.09000000E+16 0.00 0.30543300E+06 !571 LS 1997 ! ! C5 Chemistry ! n-C4H3 + CH = l-C5H3 + H 1.60000000E+14 0.00 0.00000000E+00 !572 LS 1997 i-C4H3 + CH = l-C5H3 + H 1.60000000E+14 0.00 0.00000000E+00 !573 LS 1997 n-C4H3 + CH2(S) = l-C5H4 + H 1.60000000E+14 0.00 0.00000000E+00 !574 LS 1997 n-C4H3 + CH2(T) = l-C5H4 + H 1.60000000E+14 0.00 0.00000000E+00 !575 LS 1997 i-C4H3 + CH2(S) = l-C5H4 + H 1.60000000E+14 0.00 0.00000000E+00 !576 LS 1997 i-C4H3 + CH2(T) = l-C5H4 + H 1.60000000E+14 0.00 0.00000000E+00 !577 LS 1997 C4H2 + CH2(S) = l-C5H3 + H 7.00000000E+13 0.00 0.00000000E+00 !578 LS 1997 C4H2 + CH2(T) = l-C5H3 + H 7.00000000E+13 0.00 0.00000000E+00 !579 LS 1997 C4H2 + CH = l-C5H2 + H 8.00000000E+13 0.00 0.00000000E+00 !580 LS 1997 l-C5H4 + H = l-C5H3 + H2 1.00000000E+13 0.00 0.00000000E+00 !581 LS 1997 l-C5H4 + OH = l-C5H3 + H2O 1.00000000E+13 0.00 0.83680000E+05 !582 LS 1997 l-C5H4 + CH = l-C6H4 + H 8.00000000E+13 0.00 0.00000000E+00 !583 LS 1997 l-C5H3 + H = l-C5H4 1.00000000E+13 0.00 0.00000000E+00 !584 LS 1997 l-C5H3 + H = l-C5H2 + H2 1.00000000E+13 0.00 0.00000000E+00 !585 LS 1997 l-C5H3 + O = i-C4H3 + CO 1.00000000E+14 0.00 0.00000000E+00 !586 LS 1997 l-C5H3 + OH = l-C5H2 + H2O 1.00000000E+13 0.00 0.00000000E+00 !587 LS 1997 l-C5H3 + CH2(S) = l-C6H4 + H 7.00000000E+13 0.00 0.00000000E+00 !588 LS 1997 l-C5H3 + CH2(T) = l-C6H4 + H 7.00000000E+13 0.00 0.00000000E+00 !589 LS 1997 l-C5H2 + H = C5H + H2 1.00000000E+14 0.00 0.00000000E+00 !590 LS 1997 l-C5H2 + OH = C4H2 + HCO 1.00000000E+13 0.00 0.00000000E+00 !591 LS 1997 C5H + O = C4H + CO 6.80000000E+13 0.00 0.00000000E+00 !592 LS 1997 C5H + OH = C4H2 + CO 6.80000000E+13 0.00 0.00000000E+00 !593 LS 1997 C5H + O2 = C3H + CO + CO 3.29000000E+21 -3.30 0.12000000E+05 !594 LS 1997 ! a-C3H5 + C2H2 = c-C5H6 + H 4.00000000E+14 0.00 0.10414000E+06 !595 LS 1997 C4H4 + CH2(S) = c-C5H6 7.00000000E+13 0.00 0.00000000E+00 !596 LS 1997 C4H4 + CH2(T) = c-C5H6 7.00000000E+13 0.00 0.00000000E+00 !597 LS 1997 ! c-C5H6 + H = C5H5 + H2 2.19000000E+08 1.77 0.12550000E+05 !598 LS 1997 c-C5H6 + H = C5H7 2.40000000E+73 -17.85 0.13179600E+06 !599 Alzueta et al., 2000 c-C5H6 + O = C5H5 + OH 1.81000000E+13 0.00 0.12870000E+05 !600 LS 1997 c-C5H6 + O = C5H5O + H 8.90000000E+12 -0.15 0.24690000E+04 !601 Alzueta et al., 2000 DUPLICATE c-C5H6 + O = C5H5O + H 5.60000000E+12 -0.06 0.83900000E+03 !602 DUPLICATE c-C5H6 + OH = C5H5 + H2O 3.43000000E+09 1.18 -0.18700000E+04 !603 LS 1997 c-C5H6 + HO2 = C5H5 + H2O2 2.00000000E+12 0.00 0.48780000E+05 !604 LS 1997 c-C5H6 + O2 = C5H5 + HO2 2.00000000E+13 0.00 0.10460000E+06 !605 LS 1997 ! C5H5 + H = c-C5H6 5.00000000E+14 0.00 0.00000000E+00 !606 est., pw, LS 1997 C5H5 + O = (1,3)-C4H5 + CO 1.00000000E+14 0.00 0.00000000E+00 !607 LS 1997 C5H5 + O = C5H5O 1.00000000E+13 0.00 0.00000000E+00 !608 LS 1997 C5H5 + OH = C5H4OH + H 3.50000000E+57 -12.18 0.20229600E+06 !609 Alzueta et al., 2000 for consistency C5H5 + OH = C5H5OH 6.50000000e+14 -0.85 -0.11422000E+05 !610 Alzueta et al., 2000 DUPLICATE C5H5 + OH = C5H5OH 1.10000000E+43 -8.76 0.78366000E+05 !611 DUPLICATE C5H5 + OH = C5H5OH 1.10000000E+59 -13.08 0.13995500E+06 !612 DUPLICATE C5H5 + HO2 = C5H5O + OH 6.30000000E+29 -4.69 0.48744000E+05 !613 Alzueta et al., 2000 for consistency C5H5 + O2 = C4H4O + HCO 1.20000000E+19 -2.48 0.45898000E+05 !614 Alzueta et al., 2000 ! C5H5O = (1,3)-C4H5 + CO 4.50000000E+11 0.00 0.18368000E+06 !615 LS 1997 C5H5O = C5H4O + H 2.90000000E+32 -6.50 0.88784000E+05 !616 Alzueta et al., 2000 ! C5H5OH + H = C5H4OH + H2 3.20000000E+12 0.00 0.00000000E+00 !617 Alzueta et al., 2000 C5H5OH + H = C5H5O + H2 4.00000000E+13 0.00 0.25497000E+05 !618 Alzueta et al., 2000 C5H5OH + O = C5H4OH + OH 4.70000000E+11 0.00 0.00000000E+00 !619 Alzueta et al., 2000 C5H5OH + O = C5H5O + OH 1.00000000E+13 0.00 0.19594000E+05 !620 Alzueta et al., 2000 C5H5OH + OH = C5H4OH + H2O 5.50000000E+12 0.00 0.72420000E+04 !621 Alzueta et al., 2000 C5H5OH + OH = C5H5O + H2O 1.00000000E+13 0.00 0.19594000E+05 !622 Alzueta et al., 2000 C5H5OH + HO2 = C5H4OH + H2O2 3.60000000E+03 2.55 0.44062000E+05 !623 Alzueta et al., 2000 C5H5OH + HO2 = C5H5O + H2O2 1.00000000E+13 0.00 0.66107000E+05 !624 Alzueta et al., 2000 ! C5H4OH = C5H4O + H 2.10000000E+13 0.00 0.20083000E+06 !625 LS 1997 C5H4OH + H = C5H4O + H2 2.10000000E+13 0.00 0.22395600E+06 !626 Alzueta et al., 2000 C5H4OH + H = C5H5OH 1.00000000E+14 0.00 0.00000000E+00 !627 Alzueta et al., 2000 C5H4OH + O2 = C5H4O + HO2 3.00000000E+03 0.00 0.20920000E+05 !628 Alzueta et al., 2000 ! C5H4O = CO + C2H2 + C2H2 1.00000000E+15 0.00 0.32657000E+06 !629 LS 1997 C5H4O + H = (1,3)-C4H5 + CO 2.10000000E+61 -13.27 0.17074900E+06 !630 Alzueta et al., 2000 C5H4O + O = C4H4 + CO2 1.00000000E+13 0.00 0.83680000E+04 !631 Alzueta et al., 2000 ! c-C5H6 = l-C5H6 1.00000000E+14 0.00 0.23500000E+06 !632 LS 1997 C5H5 = l-C5H5 1.00000000E+14 0.00 0.33400000E+06 !633 LS 1997 C3H3 + C2H2 = l-C5H5 1.00000000E+10 0.00 0.00000000E+00 !634 LS 1997 l-C5H5 + H = l-C5H6 1.00000000E+13 0.00 0.00000000E+00 !635 LS 1997 l-C5H6 + H = l-C5H5 + H2 1.00000000E+12 0.00 0.00000000E+00 !636 LS 1997 l-C5H6 + O = C3H2O + C2H3 + H 2.00000000E+13 0.00 0.12600000E+06 !637 LS 1997 l-C5H6 + OH = l-C5H5 + H2O 1.00000000E+13 0.00 0.00000000E+00 !638 LS 1997 l-C5H5 + H = l-C5H4 + H2 1.00000000E+13 0.00 0.00000000E+00 !639 LS 1997 l-C5H5 + O = i-C4H5 + CO 1.00000000E+14 0.00 0.00000000E+00 !640 LS 1997 l-C5H5 + OH = l-C5H4 + H2O 1.00000000E+13 0.00 0.00000000E+00 !641 LS 1997 l-C5H5 + O2 = C2H3 + HCCO + HCO 1.00000000E+12 0.00 0.15500000E+06 !642 LS 1997 ! C5H7 = l-C5H7 3.20000000E+15 0.00 0.16526800E+06 !643 LS 1997 l-C5H7 + O2 = C2H3CHO + CH2CHO 1.20000000E+36 -7.25 0.14058200E+06 !644 LS 1997 ! ! ! Benzene formation ! C3H3 + c-C3H2 = l-C6H4 + H 1.00000000E+13 0.00 0.00000000E+00 !645 LS 1997 C3H3 + C3H3 = (1,2)-C6H6 1.00000000E+13 0.00 0.00000000E+00 !646 LS 1997 C3H3 + C3H3 = (1,5)-C6H6 1.00000000E+13 0.00 0.00000000E+00 !647 LS 1997 C3H3 + C3H3 = (1,2,4,5)-C6H6 1.00000000E+13 0.00 0.00000000E+00 !648 LS 1997 C3H3 + a-C3H4 = l-C6H7 3.00000000E+11 0.00 0.12560000E+05 !649 LS 1997 n-C4H3 + C2H2 = (1,3)-C6H5 4.12000000E+06 1.65 0.10467000E+05 !650 LS 1997 C4H4 + C2H3 = C6H6 + H 1.90000000E+12 0.00 0.10500000E+05 !651 LS 1997 (1,3)-C4H5 + C2H2 = l-C6H7 1.72500000E+06 1.79 0.93780000E+04 !652 LS 1997 (1,3)-C4H6 + C2H3 = c-C6H8 + H 5.60000000E+11 0.00 0.69000000E+04 !653 LS 1997 c-C6H8 = C6H6 + H2 1.00000000E+06 0.00 0.00000000E+00 !654 LS 1997 c-C6H8 = c-C6H7 + H 5.01000000E+15 0.00 0.30374600E+06 !655 LS 1997 ! ! C5H5 + CH3 = f-C6H6 + H2 4.89000000E+09 0.00 0.57581000E+05 !656 PLOG /0.01 4.89000000E+09 0.00 0.57581000E+05/ PLOG /1 1.15000000E+10 0.00 0.69744000E+05/ PLOG /10 3.67000000E+10 0.00 0.85802000E+05/ PLOG /100 1.99000000E+11 0.00 0.11097300E+06/ ! ! C6 Chemistry ! C6H6 + H = C6H5 + H2 2.50000000E+14 0.00 0.66940000E+05 !657 LS 1997 C6H6 + H = c-C6H7 4.00000000E+13 0.00 0.18042000E+05 !658 LS 1997 C6H6 + O = C6H5 + OH 2.00000000E+13 0.00 0.61520000E+05 !659 LS 1997 C6H6 + O = C6H5O + H 2.40000000E+13 0.00 0.19539000E+05 !660 LS 1997 C6H6 + OH = C6H5 + H2O 1.63000000E+08 1.42 0.61000000E+04 !661 LS 1997 C6H6 + OH = C6H5OH + H 1.32000000E+13 0.00 0.44315000E+05 !662 LS 1997 C6H6 + CH3 = C6H5 + CH4 4.36500000E-04 5.00 0.51497000E+05 !663 LS 1997 C6H6 + HO2 = C6H5 + H2O2 5.50000000E+12 0.00 0.12091800E+06 !664 Baulch et al. 1994 (da Costa et al., 2003) C6H6 + O2 = C6H5 + HO2 6.30000000E+13 0.00 0.25104000E+06 !665 LS 1997 ! C6H5 + H = C6H6 7.83000000E+13 0.00 0.00000000E+00 !666 LS 1997 ! C6H5 = (1,3)-C6H5 4.00000000E+13 0.00 0.30340000E+06 !667 LS 1997 C6H5 = c-C6H4 + H 3.00000000E+13 0.00 0.37237600E+06 !668 LS 1997 C6H5 + H = c-C6H4 + H2 1.50000000E+14 0.00 0.00000000E+00 !669 LS 1997 C6H5 + O = c-C6H4 + OH 2.00000000E+13 0.00 0.00000000E+00 !670 LS 1997 C6H5 + OH = c-C6H4 + H2O 2.00000000E+13 0.00 0.00000000E+00 !671 LS 1997 C6H5 + HO2 = C6H5O + OH 5.00000000E+13 0.00 0.41860000E+04 !672 LS 1997 ! C6H5 + O2 = C6H5O + O 2.60000000E+13 0.00 0.25610000E+05 !673 Frank et al., 1994, Proc Comb Inst, 25, 833 C6H5 + O2 = o-C6H4O2 + H 3.00000000E+13 0.00 0.37577000E+05 !674 Frank et al., 1994, Proc Comb Inst, 25, 833 C6H5O = C5H5 + CO 4.50000000E+11 0.00 0.18368000E+06 !675 LS 1997 C6H5O + H (+M) = C6H5OH (+M) 2.50000000E+14 0.00 0.00000000E+00 !676 Wang and Frenklach, 1997 (original LS featured only the hpl rate) LOW /1.00000000E+94 -21.84 0.58158000E+05/ TROE / 0.043 304 60000 5896/ H2O/6.0/ H2/2.0/ CO2/2.0/ CO/1.5/ CH4/2.0/ C2H6/3.0/ Ar/0.7/ C6H5O + H = c-C5H6 + CO 1.10000000E+53 -10.7 0.17327800E+06 !677 Tan and Frank, 1996 C6H5O + O = p-C6H4O2 + H 2.55000000E+13 0.00 0.00000000E+00 !678 Buth et al., 1994 & Lin and Membel, 1995, see notes!!!! C6H5O + O = o-C6H4O2 + H 2.55000000E+13 0.00 0.00000000E+00 !679 Buth et al., 1994 & Lin and Membel, 1995, see notes!!!! C6H5O + O = C5H5 + CO2 1.70000000E+13 0.00 0.00000000E+00 !680 ! C6H5OH + H = C6H5O + H2 1.15000000E+14 0.00 0.51920000E+05 !681 LS 1997 C6H5OH + O = C6H5O + OH 2.81000000E+13 0.00 0.30780000E+05 !682 LS 1997 C6H5OH + OH = C6H5O + H2O 6.00000000E+12 0.00 0.00000000E+00 !683 LS 1997 C6H5OH + HO2 = C6H5O + H2O2 1.00000000E+12 0.00 0.41840000E+04 !684 Alzueta et al., 2000 C6H5OH + CH3 = C6H5O + CH4 1.80000000E+11 0.00 0.32317000E+05 !685 pw Mulcahy and Williams, Australian Journal of Chemistry, 1965 C6H5OH + O2 = C6H5O + HO2 1.13000000E+13 0.00 0.15899200E+06 !686 Alzueta et al., 2000 C6H5OH + C5H5 = C6H5O + c-C5H6 2.67000000E+14 0.00 0.10562000E+06 !687 LS 1997 C6H5OH + C6H5 = C6H5O + C6H6 4.90000000E+12 0.00 0.18410000E+05 !688 Alzueta et al., 2000 ! p-C6H4O2 = C5H4O + CO 3.70000000E+11 0.00 0.24685600E+06 !689 pw Alzueta et al., 1998 o-C6H4O2 = C5H4O + CO 1.00000000E+12 0.00 0.16736000E+06 !690 pw Alzueta et al., 2000 ! C6H3 + H = C6H2 + H2 1.00000000E+14 0.00 0.00000000E+00 !691 LS 1997 C6H3 + O = C6H2 + OH 2.00000000E+13 0.00 0.00000000E+00 !692 LS 1997 C6H3 + OH = C6H2 + H2O 2.00000000E+13 0.00 0.00000000E+00 !693 LS 1997 l-C6H4 + H = C6H3 + H2 1.00000000E+14 0.00 0.00000000E+00 !694 LS 1997 l-C6H4 + O = C6H3 + OH 2.00000000E+13 0.00 0.00000000E+00 !695 LS 1997 l-C6H4 + OH = C6H3 + H2O 2.00000000E+13 0.00 0.00000000E+00 !696 LS 1997 c-C6H4 = l-C6H4 1.00000000E+12 0.00 0.13807200E+06 !697 LS 1997 (1,3)-C6H5 = l-C6H4 + H 2.50000000E+58 -13.8 0.20800000E+06 !698 LS 1997 (1,3)-C6H5 + H = l-C6H4 + H2 1.00000000E+14 0.00 0.00000000E+00 !699 LS 1997 (1,3)-C6H5 + O = l-C6H4 + OH 2.00000000E+13 0.00 0.00000000E+00 !700 LS 1997 (1,3)-C6H5 + OH = l-C6H4 + H2O 2.00000000E+13 0.00 0.00000000E+00 !701 LS 1997 (1,3)-C6H5 = (1,5)-C6H5 1.00000000E+11 0.00 0.00000000E+00 !702 LS 1997 (1,5)-C6H5 = l-C6H4 + H 6.00000000E+11 0.00 0.18800000E+06 !703 LS 1997 (1,5)-C6H5 + H = l-C6H4 + H2 1.00000000E+14 0.00 0.00000000E+00 !704 LS 1997 (1,5)-C6H5 + O = l-C6H4 + OH 2.00000000E+13 0.00 0.00000000E+00 !705 LS 1997 (1,5)-C6H5 + OH = l-C6H4 + H2O 2.00000000E+13 0.00 0.00000000E+00 !706 LS 1997 (1,5)-C6H6 = (1,2,4,5)-C6H6 5.40000000E+11 0.00 0.14966000E+06 !707 LS 1997 (1,2,4,5)-C6H6 = m-C6H6 5.00000000E+11 0.00 0.92000000E+05 !708 LS 1997 (1,2,4,5)-C6H6 = f-C6H6 5.00000000E+11 0.00 0.13240000E+06 !709 LS 1997 m-C6H6 = f-C6H6 4.26000000E+13 0.00 0.20600000E+06 !710 LS 1997 (1,2)-C6H6 = f-C6H6 5.00000000E+11 0.00 0.14400000E+06 !711 LS 1997 (1,5)-C6H6 = (1,3)-C6H6 1.00000000E+12 0.00 0.22400000E+06 !712 LS 1997 f-C6H6 = (1,3)-C6H6 1.00000000E+13 0.00 0.34200000E+06 !713 LS 1997 (1,3)-C6H6 = C6H6 5.00000000E+11 0.00 0.20000000E+06 !714 LS 1997 f-C6H6 = C6H6 7.58000000E+13 0.00 0.30900000E+06 !715 LS 1997 (1,5)-C6H6 = (1,5)-C6H5 + H 1.40000000E+15 0.00 0.32660000E+06 !716 LS 1997 (1,2)-C6H6 = (1,5)-C6H5 + H 7.00000000E+14 0.00 0.32660000E+06 !717 LS 1997 (1,2)-C6H6 + H = (1,5)-C6H5 + H2 1.00000000E+14 0.00 0.00000000E+00 !718 LS 1997 (1,2)-C6H6 + O = (1,5)-C6H5 + OH 2.00000000E+13 0.00 0.00000000E+00 !719 LS 1997 (1,2)-C6H6 + OH = (1,5)-C6H5 + H2O 2.00000000E+13 0.00 0.00000000E+00 !720 LS 1997 (1,5)-C6H6 + H = (1,5)-C6H5 + H2 1.00000000E+14 0.00 0.00000000E+00 !721 LS 1997 (1,5)-C6H6 + O = (1,5)-C6H5 + OH 2.00000000E+13 0.00 0.00000000E+00 !722 LS 1997 (1,5)-C6H6 + OH = (1,5)-C6H5 + H2O 2.00000000E+13 0.00 0.00000000E+00 !723 LS 1997 (1,3)-C6H6 + H = (1,3)-C6H5 + H2 1.00000000E+14 0.00 0.46000000E+05 !724 LS 1997 (1,3)-C6H6 + O = (1,3)-C6H5 + OH 2.00000000E+13 0.00 0.00000000E+00 !725 LS 1997 (1,3)-C6H6 + OH = (1,3)-C6H5 + H2O 2.00000000E+13 0.00 0.12600000E+05 !726 LS 1997 c-C6H7 = l-C6H7 3.00000000E+14 0.00 0.20920000E+06 !727 LS 1997 ! END