!Alcohol combustion chemistry !Progress in Energy and Combustion Sciences 2014 ! ! !S. Mani Sarathy1*, Patrick Oßwald2, Nils Hansen 3 and Katharina Kohse-Höinghaus4 !1 Clean Combustion Research Center, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia !2 Institute of Combustion Technology, German Aerospace Center (DLR), Pfaffenwaldring 38-40, D 70569 Stuttgart, Germany !3 Combustion Research Facility, Sandia National Laboratories, Livermore, CA 94551, USA !4 Chemistry Department, Bielefeld University, Universitätsstraße 25, D-33615 Germany !*corresponding author, Email: Mani.Sarathy@kaust.edu.sa, Tel.: +966 2 808 4626 (work) +966 (0) 544 700 142 (mobile)… Fax: none !-----------------------------------------------------------------------------! elements c h n o ar he end !-----------------------------------------------------------------------------! species !Begin NUIG AramcoMech1.3 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 ! !End Metcalfe NUIG ramcoMech1.3 !Begin propanols Mech ic3h7oh nc3h7oh c3h6oh-3 c3h6oh-2 c3h6oh-1 ch3chchoh ic3h6choh ic3h5ch2oh ic3h6oh c3h6oh-2o2 c3h6oh-3o2 c3h6oh-1o2 ic3h6oho2 c3h6oh-3ooh-1 c3h6oh-1ooh-3 c3h6oh-3ooh-1o2 c3h6oh-1ooh-3o2 c3ohket3-1 c3ohket1-3 ! ! !Begin Sarathy Butanols Mech ! nc4h9oh c4h8oh-1 c4h8oh-2 c4h8oh-3 c4h8oh-4 c4h6oh1-32 c4h7oh1-1 c4h6oh1-13 c4h5oh-13 c4h7oh2-1 c4h7oh1-4 sc4h9oh sc4h8ohm sc4h8oh-1 sc4h8oh-2 sc4h8oh-3 tc4h9oh tc4h8oh ic4h9oh ic4h8oh-1 ic4h8oh-2 ic4h8oh-3 c4h7oh2-2 c4h7oh1-2 c4h7oh1-3 ! ! Added for low T 1-butanol mech c4h8oh-3o2 c4h8oh-4o2 ! c4h7oh-1ooh-2 c4h7oh-1ooh-3 c4h7oh-1ooh-4 c4h7oh-2ooh-4 c4h7oh-2ooh-3 c4h7oh-2ooh-1 c4h7oh-3ooh-1 c4h7oh-3ooh-4 c4h7oh-3ooh-2 c4h7oh-4ooh-3 c4h7oh-4ooh-2 c4h7oh-4ooh-1 ! c4h7oh-1ooh-2o2 c4h7oh-1ooh-3o2 c4h7oh-1ooh-4o2 c4h7oh-2ooh-1o2 c4h7oh-2ooh-3o2 c4h7oh-2ooh-4o2 c4h7oh-3ooh-1o2 c4h7oh-3ooh-2o2 c4h7oh-3ooh-4o2 c4h7oh-4ooh-1o2 c4h7oh-4ooh-2o2 c4h7oh-4ooh-3o2 ! c4ohket1-2 c4ohket1-3 c4ohket1-4 c4ohket2-1 c4ohket2-3 c4ohket2-4 c4ohket3-1 c4ohket3-2 c4ohket3-4 c4ohket4-1 c4ohket4-2 c4ohket4-3 ! c4h7oho1-2 c4h7oho1-3 c4h7oho1-4 c4h7oho2-3 c4h7oho2-4 c4h7oho3-4 ! c4h8oh-1o2h c4h8oh-2o2h c4h8oh-3o2h c4h8oh-4o2h ! c4h8oh-1o c4h8oh-2o c4h8oh-3o c4h8oh-4o ! hoch2cho hoch2co hoc2h4cho hoc2h4co ! ! Added for low T iso-butanol mech ic4h8oh-1o2 ic4h8oh-2o2 ic4h8oh-3o2 ! ic4h7oh-1ooh-2 ic4h7oh-1ooh-3 ic4h7oh-2ooh-3 ic4h7oh-2ooh-1 ic4h7oh-3ooh-1 ic4h7oh-3ooh-2 ic4h7oh-3ooh-3 ! ic4h7oh-1ooh-2o2 ic4h7oh-1ooh-3o2 ic4h7oh-2ooh-1o2 ic4h7oh-2ooh-3o2 ic4h7oh-3ooh-1o2 ic4h7oh-3ooh-2o2 ic4h7oh-3ooh-3o2 ! ic4ohket1-2 ic4ohket1-3 ic4ohket3-1 ic4ohket3-2 ic4ohket3-3 ! ic4h7oho1-2 ic4h7oho1-3 ic4h7oho2-3 ic4h7oho3-3 ! ic4h8oh-1o2h ic4h8oh-2o2h ic4h8oh-3o2h ! ic4h8oh-1o ic4h8oh-2o ic4h8oh-3o ! ! Added for low T tert-butanol mech tc4h8oh-o2 ! tc4h7oh-ooh tc4h8o-ooh ! tc4h7oh-ooh-o2 ! tc4ohket ! tc4h7oho ! tc4h8oh-o2h ! tc4h8oh-o ! ! ! Added for low T 1-butanol mech sc4h8oh-1o2 sc4h8oh-2o2 sc4h8oh-3o2 sc4h8oh-mo2 ! sc4h7oh-1ooh-2 sc4h7oh-1ooh-3 sc4h7oh-1ooh-m sc4h7oh-2ooh-m sc4h7oh-2ooh-3 sc4h7oh-2ooh-1 sc4h7oh-3ooh-1 sc4h7oh-3ooh-m sc4h7oh-3ooh-2 sc4h7oh-mooh-3 sc4h7oh-mooh-2 sc4h7oh-mooh-1 ! sc4h7oh-1ooh-2o2 sc4h7oh-1ooh-3o2 sc4h7oh-1ooh-mo2 sc4h7oh-2ooh-1o2 sc4h7oh-2ooh-3o2 sc4h7oh-2ooh-mo2 sc4h7oh-3ooh-1o2 sc4h7oh-3ooh-2o2 sc4h7oh-3ooh-mo2 sc4h7oh-mooh-1o2 sc4h7oh-mooh-2o2 sc4h7oh-mooh-3o2 ! sc4ohket2-1 sc4ohket2-3 sc4ohket2-m sc4ohket3-1 sc4ohket3-2 sc4ohket3-m sc4ohketm-1 sc4ohketm-2 sc4ohketm-3 ! sc4h7oho1-2 sc4h7oho1-3 sc4h7oho1-m sc4h7oho2-3 sc4h7oho2-m sc4h7oho3-m ! sc4h8oh-1o2h sc4h8oh-2o2h sc4h8oh-3o2h sc4h8oh-mo2h ! sc4h8oh-1o sc4h8oh-2o sc4h8oh-3o sc4h8oh-mo ! !End Sarathy Butanols Mech ! ! Begin Pentanols mechanism !pentane base mech nc5h12 c5h11-1 c5h11-2 c5h11-3 c5h10-1 c5h10-2 c5h81-3 c5h91-3 c5h91-4 c5h91-5 c5h92-4 c5h92-5 c5h9o1-3 c5h9o2-4 c5h11o2h-1 c5h11o2h-2 c5h11o2h-3 c5h11o2-1 c5h11o2-2 c5h11o2-3 c5h11o-1 c5h11o-2 c5h11o-3 c5h10ooh1-2 c5h10ooh1-3 c5h10ooh1-4 c5h10ooh1-5 c5h10ooh2-1 c5h10ooh2-3 c5h10ooh2-4 c5h10ooh2-5 c5h10ooh3-2 c5h10ooh3-1 c5h10o1-2 c5h10o1-3 c5h10o1-4 c5h10o1-5 c5h10o2-3 c5h10o2-4 c5h10ooh1-2o2 c5h10ooh1-3o2 c5h10ooh1-4o2 c5h10ooh1-5o2 c5h10ooh2-1o2 c5h10ooh2-3o2 c5h10ooh2-4o2 c5h10ooh2-5o2 c5h10ooh3-1o2 c5h10ooh3-2o2 nc5ket12 nc5ket13 nc5ket14 nc5ket15 nc5ket21 nc5ket23 nc5ket24 nc5ket25 nc5ket31 nc5ket32 c5h10oh-1 c5h10oh-2 o2c5h10oh-1 o2c5h10oh-2 !pentanol nc5h11oh !pentanol radicals c5h10oh11 c5h10oh12 c5h10oh13 c5h10oh14 c5h10oh15 !pentenols c5h9oh1-4 c5h9oh1-3 c5h9oh1-2 c5h9oh1-1 !penteol radicals c5h8oh43 c5h8oh32 c5h8oh21 !di-pentenols c5h7oh42 c5h7oh13 ! !low t 1-pentanol mech c5h10oh-1o2 c5h10oh-2o2 c5h10oh-3o2 c5h10oh-4o2 c5h10oh-5o2 ! c5h9oh-1ooh-2 c5h9oh-1ooh-3 c5h9oh-1ooh-4 c5h9oh-2ooh-1 c5h9oh-2ooh-3 c5h9oh-2ooh-4 c5h9oh-2ooh-5 c5h9oh-3ooh-1 c5h9oh-3ooh-2 c5h9oh-3ooh-4 c5h9oh-3ooh-5 c5h9oh-4ooh-1 c5h9oh-4ooh-2 c5h9oh-4ooh-3 c5h9oh-4ooh-5 c5h9oh-5ooh-2 c5h9oh-5ooh-3 c5h9oh-5ooh-4 ! c5h9oh-1ooh-2o2 c5h9oh-1ooh-3o2 c5h9oh-1ooh-4o2 c5h9oh-2ooh-1o2 c5h9oh-2ooh-3o2 c5h9oh-2ooh-4o2 c5h9oh-2ooh-5o2 c5h9oh-3ooh-1o2 c5h9oh-3ooh-2o2 c5h9oh-3ooh-4o2 c5h9oh-3ooh-5o2 c5h9oh-4ooh-1o2 c5h9oh-4ooh-2o2 c5h9oh-4ooh-3o2 c5h9oh-4ooh-5o2 c5h9oh-5ooh-2o2 c5h9oh-5ooh-3o2 c5h9oh-5ooh-4o2 ! c5ohket1-2 c5ohket1-3 c5ohket1-4 c5ohket2-1 c5ohket2-3 c5ohket2-4 c5ohket2-5 c5ohket3-1 c5ohket3-2 c5ohket3-4 c5ohket3-5 c5ohket4-1 c5ohket4-2 c5ohket4-3 c5ohket4-5 c5ohket5-2 c5ohket5-3 c5ohket5-4 ! c5h9oho1-2 c5h9oho1-3 c5h9oho1-4 c5h9oho2-3 c5h9oho2-4 c5h9oho2-5 c5h9oho3-4 c5h9oho3-5 c5h9oho4-5 ! c5h10oh-1o2h c5h10oh-2o2h c5h10oh-3o2h c5h10oh-4o2h c5h10oh-5o2h ! c5h10oh-1o c5h10oh-2o c5h10oh-3o c5h10oh-4o c5h10oh-5o ! hoc3h6cho hoc3h6co !pentanal nc4h9cho nc4h9co c4h8cho-1 c4h8cho-2 c4h8cho-3 c4h8cho-4 ac3h5cho ac3h5co c2h3chcho ! ! !Begin iso-pentanol Mech ! cc5h10 ic5h9 dc5h11 ! iso-pentanol (3-methyl-1-butanol) ! ic5h11oh ! ! iso-pentanal and its radical derivative ic4h9cho ic4h9co ic4h8cho-1 ic4h8cho-2 ic4h8cho-3 ! ! alkyl radicals of iso-pentanol ! ic5h10oh-1 ic5h10oh-2 ic5h10oh-3 ic5h10oh-4 ic5h11o ! ! iso-pentenols ! ic5h9oh1-1 ic5h9oh1-2 ic5h9oh1-3 ic5h8oh32 ! ! ro species ic5h10oh-1o ic5h10oh-2o ic5h10oh-3o ic5h10oh-4o ! ! ro2 species ! ic5h10oh-1o2 ic5h10oh-2o2 ic5h10oh-3o2 ic5h10oh-4o2 ! ! rooh species ic5h10oh-1ooh ic5h10oh-2ooh ic5h10oh-3ooh ic5h10oh-4ooh ! ! qooh species ic5h9oh-1ooh-2 ic5h9oh-1ooh-3 ic5h9oh-1ooh-4 ic5h9oh-2ooh-1 ic5h9oh-2ooh-3 ic5h9oh-2ooh-4 ic5h9oh-3ooh-1 ic5h9oh-3ooh-2 ic5h9oh-3ooh-4 ic5h9oh-4ooh-1 ic5h9oh-4ooh-2 ic5h9oh-4ooh-3 ic5h9oh-4ooh-4 ! ! o2qooh species ic5h9oh-1ooh-2o2 ic5h9oh-1ooh-3o2 ic5h9oh-1ooh-4o2 ic5h9oh-2ooh-1o2 ic5h9oh-2ooh-3o2 ic5h9oh-2ooh-4o2 ic5h9oh-3ooh-1o2 ic5h9oh-3ooh-2o2 ic5h9oh-3ooh-4o2 ic5h9oh-4ooh-1o2 ic5h9oh-4ooh-2o2 ic5h9oh-4ooh-3o2 ic5h9oh-4ooh-4o2 ! ! cyclic ether species ic5h9oho1-2 ic5h9oho1-3 ic5h9oho1-4 ic5h9oho2-3 ic5h9oho2-4 ic5h9oho3-4 ic5h9oho4-4 ! ! ketohydroperoxide species ic5ohket1-2 ic5ohket1-3 ic5ohket1-4 ic5ohket2-1 ic5ohket2-3 ic5ohket2-4 ic5ohket4-1 ic5ohket4-2 ic5ohket4-3 ic5ohket4-4 ! ! Additional specis ic5ketdc ic5ketdb ic5ketda ! end !-------------------------------------------------------------------------------! reactions !Begin NUIG AramcoMech1.3 !ref:2 parameter fit to hong et al.proc. of the comb. inst. 33 (2011) 309ñ316 h+o2<=>o+oh 1.040e+014 0.000 15286.0 !ref:sutherland et al., 21st symposium, p. 929 (1986) o+h2<=>h+oh 5.080e+004 2.670 6292.0 !ref:lam et al. submitted ijck oh+h2<=>h+h2o 4.380e+013 0.000 6990.0 !ref:sutherland et al., 23rd symposium, p. 51 (1990) o+h2o<=>oh+oh 2.970e+006 2.020 13400.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) 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/ !ref: li ijck 36: 566ñ575, 2004 !ref:optimised to fit h2 and ch4 flames data h+oh+m<=>h2o+m 3.500e+022 -2.000 0.0 !ref:efficiencies from gri 3.0 h2/ 0.73/ h2o/ 3.65/ ch4/ 2.00/ c2h6/ 3.00/ ar/ 0.38/ !ref:fernandes pccp 2008 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 !ref: bates et al. pccp 3 (2001) 2337-2342 low/ 6.810e+018 -1.200 0.0/ troe/ 7.000e-001 1.000e-030 1.000e+030 1.000e+030/ !ref:lpl * 1.5 ak 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 !ref:michael sutherland 2000 h2+o2<=>h+ho2 5.176e+005 2.433 53502.0 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) ho2+o<=>oh+o2 3.250e+013 0.000 0.0 !ref:keyser, j. phys. chem. 92:1193 (1988) reduced by 15% ho2+oh<=>h2o+o2 2.456e+013 0.000 -497.0 !ref:hippler et al. j.chem.phys 93 1755-1760 (1990) ho2+ho2<=>h2o2+o2 1.300e+011 0.000 -1630.0 dup !ref:reduced by 13% ho2+ho2<=>h2o2+o2 3.658e+014 0.000 12000.0 dup !ref:troe, combust. flame, 158:594-601 (2011) !ref:rate constant is for n2 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/ !ref:efficiencies for h2 and co taken from li et al., int. j. chem. kinet. 36:566-575 (2004) h2/ 3.70/ co/ 2.80/ !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) h2o2+h<=>h2o+oh 2.410e+013 0.000 3970.0 !ref: ellingson j. phys. chem. (2007) 111, (51), 13554-13566 h2o2+h<=>h2+ho2 2.150e+010 1.000 6000.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) h2o2+o<=>oh+ho2 9.550e+006 2.000 3970.0 !ref: hong et al. j. phys. chem. a 114 (2010) 5718-5727 h2o2+oh<=>h2o+ho2 1.740e+012 0.000 318.0 dup h2o2+oh<=>h2o+ho2 7.590e+013 0.000 7269.0 dup !ref:meuller 99 * 0.76 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/ !ref:86tsa/ ham * 0.44 co+o2<=>co2+o 1.119e+012 0.000 47700.0 !ref: joshi and wang ijck (2006), 38, (1), 57-73. co+oh<=>co2+h 7.015e+004 2.053 -355.7 dup co+oh<=>co2+h 5.757e+012 -0.664 331.8 dup !ref:you et al. j. phys. chem. a 2007, 111, 4031-4042 co+ho2<=>co2+oh 1.570e+005 2.180 17940.0 !ref:li et al. ijck 2007 *1.2 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/ !ref:timonen et al., jpc, 92:651 (1988) hco+o2<=>co+ho2 7.580e+012 0.000 410.0 hco+h<=>co+h2 7.340e+013 0.000 0.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) hco+o<=>co+oh 3.020e+013 0.000 0.0 hco+o<=>co2+h 3.000e+013 0.000 0.0 !ref:timonen et al., jpc, 92:651 (1988) hco+oh<=>co+h2o 1.020e+014 0.000 0.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) hco+ho2=>co2+h+oh 3.000e+013 0.000 0.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) hco+hco=>h2+co+co 3.000e+012 0.000 0.0 !ref:mulenko, s.a. rev. roum. phys. 32, 173 (1987) hco+ch3<=>ch4+co 2.650e+013 0.000 0.0 !ref:n. k. srinivasan et al.,j. phys. chem. a 109, 7902-7914 (2005) ch2o+o2<=>hco+ho2 8.070e+015 0.000 53420.0 !ref: hco+o2<=>o2cho 1.200e+011 0.000 -1100.0 !ref:analogy with ch3o2+ch2o tsang/ hampson 1986 ch2o+o2cho<=>hco+ho2cho 1.990e+012 0.000 11660.0 !ref:wkm estimate ocho+oh<=>ho2cho 2.000e+013 0.000 0.0 !ref: h+co2<=>ocho 7.500e+013 0.000 29000.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) hco+hco<=>ch2o+co 1.800e+013 0.000 0.0 !ref:oh* kathrotia et al. comb & flame 2010 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 !ref:devriendt, van look, ceursters, and peeters, chem phys lett. 261 (1996) 450, c2h+o2 c2h+o2<=>co2+ch* 2.170e+010 0.000 0.0 !ref:hwang, gardiner, frenklach, hidaka, comb. fl. 67, 65-75 (1987) ch*+m<=>ch+m 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 !ref:laskin et al. ijck 32 589-614 2000 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/ !ref:v. vasudevan et al. ijck. 37: 98--109 (2005). ch2o+oh<=>hco+h2o 7.820e+007 1.630 -1055.0 !ref:irdam et al., ijck 1993, 25, 285 ch2o+h<=>hco+h2 5.740e+007 1.900 2740.0 !ref:curran fit to nist database ch2o+o<=>hco+oh 6.260e+009 1.150 2260.0 !ref:baulch et al. !ref:journal of physical and chemical reference data: !ref:34, 3, 757-1397 2005 ch2o+ch3<=>hco+ch4 3.830e+001 3.360 4312.0 !ref:j. phys. chem. a 109, 12027-12035, 2005 ch2o+ho2<=>hco+h2o2 1.880e+004 2.700 11520.0 !ref:phil taylor ch3cho+oh x 1.5 !ref:26th intl. combustion symp. p 497--504. ch2o+oh<=>hoch2o 4.500e+015 -1.100 0.0 !ref:curran estimate hoch2o<=>hocho+h 1.000e+014 0.000 14900.0 !ref:blake et al. j. chem. soc. b: 10, 1923 (1971) hocho<=>co+h2o 2.450e+012 0.000 60470.0 hocho<=>co2+h2 2.950e+009 0.000 48520.0 !ref:curran estimate ocho+ho2<=>hocho+o2 3.500e+010 0.000 -3275.0 !ref:marinov estimate 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 !ref:marinov estimate hocho+h=>h2+co+oh 6.030e+013 -0.350 2988.0 hocho+ch3=>ch4+co+oh 3.900e-007 5.800 2200.0 !ref: curran estimate ocho+h2o2<=>hocho+ho2 2.400e+012 0.000 10000.0 !ref:marinov estimate hocho+ho2=>h2o2+co+oh 1.000e+012 0.000 11920.0 !ref:marinov estimate hocho+o=>co+oh+oh 1.770e+018 -1.900 2975.0 !ref:curran estimate ch2o+ocho<=>hocho+hco 5.600e+012 0.000 13600.0 !ref:hippler et al. pccp. 3: 3450--2458 (2001). 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/ !ref:wantuck, p.j. e al. j. phys. chem. 91, 4653 (1987) ch3o+o2<=>ch2o+ho2 4.380e-019 9.500 -5501.0 !ref:fittschen, c., j. chim. phys. 95: 2129 (1998). ch2o+ch3o<=>ch3oh+hco 6.620e+011 0.000 2294.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) ch3+ch3oh<=>ch4+ch3o 1.440e+001 3.100 6935.0 !ref: ch3o+ch3<=>ch2o+ch4 1.200e+013 0.000 0.0 !ref:hoyermann et al., 18th symposium ch3o+h<=>ch2o+h2 2.000e+013 0.000 0.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) ch3o+ho2<=>ch2o+h2o2 3.010e+011 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 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/ !ref:grotheer, h. h. et al., j. phys. chem. 92: 4028 (1988). ch2oh+o2<=>ch2o+ho2 1.510e+015 -1.000 0.0 dup ch2oh+o2<=>ch2o+ho2 2.410e+014 0.000 5017.0 dup !ref:tsang, jpc ref. data, 16:471 (1987) ch2oh+h<=>ch2o+h2 6.000e+012 0.000 0.0 !ref:norton, t.s et al., ijck. (1991). ch2oh+ho2<=>ch2o+h2o2 1.200e+013 0.000 0.0 !ref:t. j. held et al. ijck. 30: 805--830 (1998) ch2oh+hco<=>ch2o+ch2o 1.800e+014 0.000 0.0 !ref:norton, t.s et al., ijck. (1991). ch2oh+ch3o<=>ch2o+ch3oh 2.400e+013 0.000 0.0 !ref:tsang, jpc ref. data, 16:471 (1987) 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 !ref:curran estimate 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 !ref:from jasper/ klipp,j.phys.chem a 111,19,3932-3950 !ref:neglecting hcoh channels as they are not important 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/ !ref:j. chem. phys. 134, 094302 (2011) ch3oh+h<=>ch2oh+h2 3.070e+005 2.550 5440.0 ch3oh+h<=>ch3o+h2 1.990e+005 2.560 10300.0 !ref:tsang, jpc ref. data, 16:471 (1987) ch3oh+o<=>ch2oh+oh 3.880e+005 2.500 3080.0 !ref:xu et al. proc 31 2007 159-166 ch3oh+oh<=>ch2oh+h2o 3.080e+004 2.650 -806.7 ch3oh+oh<=>ch3o+h2o 1.500e+002 3.030 -763.0 !ref:walker, r. w., reaction kinetics, vol. 1, s. p. r. chemical society, 1975 ch3oh+o2<=>ch2oh+ho2 2.050e+013 0.000 44900.0 !ref:curran estimate ch3oh+ho2<=>ch2oh+h2o2 1.080e+004 2.550 10530.0 !ref:tsang, jpc ref. data, 16:471 (1987) ch3oh+ch3<=>ch2oh+ch4 3.190e+001 3.170 7172.0 ch3o+ch3oh<=>ch2oh+ch3oh 3.000e+011 0.000 4074.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) ch3o+ch3o<=>ch3oh+ch2o 6.030e+013 0.000 0.0 !ref:gri 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/ !ref:baulch, d.l.; et al.,j. phys. chem. ref. data (2005) ch4+h<=>ch3+h2 6.140e+005 2.500 9587.0 !ref:curran, fit to nist database ch4+oh<=>ch3+h2o 5.830e+004 2.600 2190.0 !ref:gri 3.0 ch4+o<=>ch3+oh 1.020e+009 1.500 8600.0 !ref:j. aguilera-iparraguirre et al. j phys chem a (2008) 112(30): 7047-7054. !ref:x1.5 ch4+ho2<=>ch3+h2o2 1.695e+001 3.740 21010.0 !ref:gri 3.0 ch4+ch2<=>ch3+ch3 2.460e+006 2.000 8270.0 !ref:from jasper/ klipp,j.phys.chem a 111,19,3932-3950 !ref:only including trans hcoh for simplicity, do not have to combine the k's. !ref:it's not really significant anyway 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/ !ref:from jasper/ klipp,j.phys.chem a 111,19,3932-3950 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/ !ref:increased by factor of 2 to improve agreement with ch4 flamespeed 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/ !ref:from jasper/ klipp,j.phys.chem a 111,19,3932-3950 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/ !ref:marinov 1996 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 !ref: jasper/ klippenstein proc combust inst 32 (2009) 279ñ286 ch3+ho2<=>ch3o+oh 1.000e+012 0.269 -687.5 ch3+ho2<=>ch4+o2 1.160e+005 2.230 -3022.0 !ref:harding and klippenstein 2b04, 30th symp 2004. ch3+o<=>ch2o+h 5.540e+013 0.050 -136.0 !ref:n. k. srinivasan et al.,j. phys. chem. a 109, 7902-7914 (2005) ch3+o2<=>ch3o+o 7.546e+012 0.000 28320.0 !ref: personal communication, steve klippenstein ch3+o2<=>ch2o+oh 2.641e+000 3.283 8105.0 !ref:r.x. fernandes et al.,j phys. chem. a, (2006) 110:4442-4449. 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/ !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) ch3o2+ch2o<=>ch3o2h+hco 1.990e+012 0.000 11660.0 !ref:new fit from hjc !ref:x1.5 ch4+ch3o2<=>ch3+ch3o2h 9.600e-001 3.770 17810.0 !ref:tsang, jpc ref. data, 16:471 (1987) ch3oh+ch3o2<=>ch2oh+ch3o2h 1.810e+012 0.000 13710.0 !ref:keiffer, m. et al.,j. chem. soc. faraday trans. 2: 84, 505 (1988) ch3o2+ch3<=>ch3o+ch3o 5.080e+012 0.000 -1411.0 !ref: lightfoot,p.d. etal., atmos. environ. part a: 26, 1805-1961 (1992) ch3o2+ho2<=>ch3o2h+o2 2.470e+011 0.000 -1570.0 !ref:lightfoot et al. j. chem. soc. fara trans. 1991, 87(19), 3213--3220. 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 !ref:gri 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 !ref:laskin et al. ijck 32 589-614 2000 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/ !ref:gri 3.0 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 !ref:glarborg, miller, and kee, western states section, san antonio (1985) c+oh<=>co+h 5.000e+013 0.000 0.0 c+o2<=>co+o 5.000e+013 0.000 0.0 !ref: gri ch+h<=>c+h2 1.100e+014 0.000 0.0 !ref:messing et al.,j. chem. phys. 74, 3874 (1981) ch+o<=>co+h 5.700e+013 0.000 0.0 !ref:glarborg, miller, and kee, western states section, san antonio (1985) ch+oh<=>hco+h 3.000e+013 0.000 0.0 !ref:mayer, s. w. et al., eleventh international symposium on combustion ch2+h<=>ch+h2 2.700e+011 0.670 25700.0 dup !ref:smith et al., gri mech version 2.11 ch+h2o<=>h+ch2o 1.713e+013 0.000 -755.0 !ref:1/ 2 of berman, fleming, harvey and lin, 19th symp. comb. p. 73, 1982 ch+co2<=>hco+co 1.700e+012 0.000 685.0 !ref:wang et al., jpc a 107:11414 (2003) 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/ !ref:gri 3.0 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 !ref: *miyoshi,a. et al., chem. phys. lett. 204, 241-247 (1993) c2h6+o<=>c2h5+oh 3.550e+006 2.400 5830.0 !ref:curran, fit to nist database c2h6+oh<=>c2h5+h2o 1.480e+007 1.900 950.0 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) c2h6+o2<=>c2h5+ho2 6.030e+013 0.000 51870.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h6+ch3<=>c2h5+ch4 5.480e-001 4.000 8280.0 !ref:j. aguilera-iparraguirre et al. j phys chem a (2008) 112(30): 7047-7054. c2h6+ho2<=>c2h5+h2o2 3.460e+001 3.610 16920.0 !ref:carstensen and dean proc combust inst 30 (2005) 995ñ1003 c2h6+ch3o2<=>c2h5+ch3o2h 1.940e+001 3.640 17100.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h6+ch3o<=>c2h5+ch3oh 2.410e+011 0.000 7090.0 c2h6+ch<=>c2h5+ch2 1.100e+014 0.000 -260.0 !ref:miller, j.a. and bowman, c.t., !ref:mechanism and modeling of nitrogen chemistry in combustion, wss/ ci, autumn 1988 ch2(s)+c2h6<=>ch3+c2h5 1.200e+014 0.000 0.0 !ref:miller klippenstein pccp 2004, 6, 1192-1202 !ref:hp and lp limit*0.7 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/ !ref: h2+ch3o2<=>h+ch3o2h 1.500e+014 0.000 26030.0 h2+c2h5o2<=>h+c2h5o2h 1.500e+014 0.000 26030.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h4+c2h4<=>c2h5+c2h3 4.820e+014 0.000 71530.0 !ref:zhu, r.s. et al.,j. chem. phys. 120:6566:6573 (2004) ch3+c2h5<=>ch4+c2h4 1.180e+004 2.450 -2921.0 !ref:stewart et al c&f 1989 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/ !ref:curran: fit to pratt/ wood 84 and pratt/ veldman 76 c2h5+h<=>c2h4+h2 2.000e+012 0.000 0.0 !ref:gri 3.0 c2h5+o<=>ch3cho+h 1.100e+014 0.000 0.0 !ref:curran. based on ch3+ho2<=>products c2h5+ho2<=>c2h5o+oh 1.100e+013 0.000 0.0 !ref:curran. based on ch3+ho2<=>products ch3o2+c2h5<=>ch3o+c2h5o 8.000e+012 0.000 -1000.0 !ref: hartmann et al. 1990 c2h5o+o2<=>ch3cho+ho2 4.280e+010 0.000 1097.0 !ref: curran estimate ch3+ch2o<=>c2h5o 3.000e+011 0.000 6336.0 !ref:harding j. phys. chem., vol. 114, no. 2, 2010 ch3cho+h<=>c2h5o 4.610e+007 1.710 7090.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h5o2+ch2o<=>c2h5o2h+hco 1.990e+012 0.000 11660.0 !ref:based on ch4+ch3o2 ch4+c2h5o2<=>ch3+c2h5o2h 1.810e+011 0.000 18480.0 !ref:tsang, jpc ref. data, 16:471 (1987) ch3oh+c2h5o2<=>ch2oh+c2h5o2h 1.810e+012 0.000 13710.0 c2h5o2+ho2<=>c2h5o2h+o2 1.750e+010 0.000 -3275.0 !ref:carstensen and dean proc combust inst 30 (2005) 995ñ1003 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/ !ref:lifshitz et al. 1983 c2h4o1-2<=>ch3+hco 3.630e+013 0.000 57200.0 !ref:curran, fit to nist database c2h4o1-2<=>ch3cho 7.407e+012 0.000 53800.0 !ref:baldwin et al., j. chem. soc. faraday trans. 1, 80, 435 (1984) 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 !ref:analogy with ethene 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 !ref:baldwin et al., j. chem. soc. faraday trans. 1, 80, 435 (1984) 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 !ref:sivaramakrishnan j. phys. chem. a, vol 114, no. 2, 2010 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/ !ref:harding j. phys. chem., vol. 114, no. 2, 2010 ch3cho+h<=>ch3co+h2 1.310e+005 2.580 1220.0 ch3cho+h<=>ch2cho+h2 2.720e+003 3.100 5210.0 !ref:curran, fit to nist database ch3cho+o<=>ch3co+oh 5.940e+012 0.000 1868.0 !ref:juan li's phd thesis ch3cho+oh<=>ch3co+h2o 3.370e+012 0.000 -619.0 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) ch3cho+o2<=>ch3co+ho2 3.010e+013 0.000 39150.0 !ref: gupte et al.,proc combust inst 31 (2007) 167ñ174 ch3cho+ch3<=>ch3co+ch4 7.080e-004 4.580 1966.0 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) ch3cho+ho2<=>ch3co+h2o2 3.010e+012 0.000 11920.0 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) ch3o2+ch3cho<=>ch3o2h+ch3co 3.010e+012 0.000 11920.0 ch3cho+ch3co3<=>ch3co+ch3co3h 3.010e+012 0.000 11920.0 !ref:taylor et al. 1996 ch3cho+oh<=>ch3+hocho 3.000e+015 -1.076 0.0 ch3cho+oh<=>ch2cho+h2o 1.720e+005 2.400 815.0 !ref:j. phys. chem. a 2006, 110, 5772-5781 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/ !ref: 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 !ref: 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 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) !ref:analogy to ch3o2+ch2o ch2o+ch3co3<=>hco+ch3co3h 1.990e+012 0.000 11660.0 !ref: analogy to c2h6+ho2 c2h6+ch3co3<=>c2h5+ch3co3h 1.700e+013 0.000 20460.0 !ref:sahetchian et al. 1992 ch3co3h<=>ch3co2+oh 5.010e+014 0.000 40150.0 !ref:analogy to ch3co<=>ch3+co ch3co2+m<=>ch3+co2+m 4.400e+015 0.000 10500.0 !ref:j. phys. chem. a 2006, 110, 5772-5781 ch2cho(+m)<=>ch2co+h(+m) 1.430e+015 -0.150 45600.0 !ref:lpl times 2 low/ 6.000e+029 -3.800 43423.9/ troe/ 9.850e-001 3.930e+002 9.800e+009 5.000e+009/ !ref:j. phys. chem. a 2006, 110, 5772-5781 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/ !ref:j. lee, and j.w. bozzelli. j. phys. chem. a, 2003, 107 (19), 3778-3791 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/ !ref:laskin et al. ijck 32 589-614 2000 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/ !ref:j. phys. chem. a 2006, 110, 5772-5781 !ref:defined in the reverse from sjk, p dependence from chemdis !ref:important for acetone flame speeds 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/ !ref:wkm (see comments at beginning of file 15/ 09/ 2011 ch2co+h<=>hcco+h2 1.401e+015 -0.171 8783.2 ch2co+h<=>ch3+co 7.704e+013 -0.171 4183.2 !ref:curran estimate ch2co+o<=>ch2+co2 1.750e+012 0.000 1350.0 !ref: ch2co+o<=>hcco+oh 1.000e+013 0.000 8000.0 ch2co+oh<=>hcco+h2o 1.000e+013 0.000 2000.0 !ref:brown et al. chem. phys. lett. 1989, 161, 491. ch2co+oh<=>ch2oh+co 2.000e+012 0.000 -1010.0 !ref:wkm calculation, chemically activated, appears pressure independant 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 !ref:gri hcco+h<=>ch2(s)+co 1.000e+014 0.000 0.0 !ref:klippenstein 2002 hcco+o2=>oh+co+co 1.910e+011 -0.020 1020.0 hcco+o2=>co2+co+h 4.780e+012 -0.142 1150.0 !ref:fulle, d.; hippler, h.; striebel, f. !ref:j. chem. phys. 108: 6709-6716 1998 ch+co+m<=>hcco+m 7.570e+022 -1.900 0.0 !ref:reg 2.11 ch+ch2o<=>h+ch2co 9.460e+013 0.000 -515.0 ch+hcco<=>co+c2h2 5.000e+013 0.000 0.0 !ref:gri 3.0 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/ !ref:gri 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/ !ref:knyazev,v.d. et al.,j. phys. chem. 100, 11346-1135 (1996) c2h4+h<=>c2h3+h2 5.070e+007 1.930 12950.0 !ref:baulch et al. !ref:journal of physical and chemical reference data: !ref:34, 3, 757-1397 2005 !ref:making branching ratio 55:45 c2h4+o<=>ch3+hco 7.453e+006 1.880 183.0 c2h4+o<=>ch2cho+h 6.098e+006 1.880 183.0 !ref:j. phys. chem 109 2005 7489-7499 (peeters) !ref: from stanford c2h4+oh<=>c2h3+h2o 2.230e+004 2.745 2215.5 !ref:sjk, j phys chem 110 2006 6960-6970 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/ !ref:ethenol chemistry from curran/ yasunaga 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 !ref:enol+h rao |j. phys. chem. a 2011, 115, 1602-1608, !ref:except for sc2h4oh channel kept wkm calculation 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 !ref:da silva bozzelli chemical physics letters 483 (2009) 25-29 c2h3oh+ho2<=>ch3cho+ho2 1.490e+005 1.670 6810.0 !ref:ju-xiang shao theor chem acc (2011) 128:341-348 !ref:changed products from ch3+hco 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/ !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h4+ch3<=>c2h3+ch4 6.620e+000 3.700 9500.0 !ref:wkm 19/ 04/ 2010 !ref:taken from san diego mech !ref: marinov, 1995 !ref:check effect!!!!! c2h4+o2<=>c2h3+ho2 4.220e+013 0.000 57623.1 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h4+ch3o<=>c2h3+ch3oh 1.200e+011 0.000 6750.0 !ref:wkm 22/ 04/ 2010 !ref:from bill pitz's suggestion c2h4+ch3o2<=>c2h3+ch3o2h 8.590e+000 3.754 27132.0 !ref:wkm 22/ 04/ 2010 !ref:from bill pitz's suggestion c2h4+c2h5o2<=>c2h3+c2h5o2h 8.590e+000 3.754 27132.0 !ref:baulch et al., j. phys. chem. ref data, 21:411 (1992) c2h4+ch3co3<=>c2h3+ch3co3h 1.130e+013 0.000 30430.0 !ref:pitz estimate c2h4+ch3o2<=>c2h4o1-2+ch3o 2.820e+012 0.000 17110.0 c2h4+c2h5o2<=>c2h4o1-2+c2h5o 2.820e+012 0.000 17110.0 !ref:baulch and cobos reduced by a factor of 4 c2h4+ho2<=>c2h4o1-2+oh 5.575e+011 0.000 17190.0 !ref:butler, fleming, goss, lin, acs symp. ser. 134 (1980). ch+ch4<=>c2h4+h 6.000e+013 0.000 0.0 !ref:marinov estimate. ch2(s)+ch3<=>c2h4+h 2.000e+013 0.000 0.0 !ref:miller klippenstein pccp 2004, 6, 1192-1202 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/ !ref:n.m marinov et al., combust. flame 114 (1998) 192-213 !ref:adopting klippenstein's products for one of the channels, !ref:to combat over-production of c2h2 in ethylene jsr 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 !ref: ch3+c2h3<=>ch4+c2h2 3.920e+011 0.000 0.0 !ref:86tsa/ ham c2h3+h<=>c2h2+h2 9.000e+013 0.000 0.0 !ref:usc estimate c2h3+h<=>h2cc+h2 6.000e+013 0.000 0.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h3+oh<=>c2h2+h2o 3.011e+013 0.000 0.0 c2h3+c2h3<=>c2h2+c2h4 9.600e+011 0.000 0.0 !ref: gri 3.0 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/ !ref:gri 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 !ref:99 las/ wan 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/ !ref:nguyen et al. j.phys.chem a 2006, 110, 6696-6706 c2h2+o<=>ch2+co 7.395e+008 1.280 2472.0 c2h2+o<=>hcco+h 2.958e+009 1.280 2472.0 !ref:sjk j. phys. chem a 2005, 109, 6045-6055 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/ !ref:gri 3.0 and usc ii 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 !ref:gri 2.11 h+hccoh<=>h+ch2co 1.000e+013 0.000 0.0 !ref:sivaramakrishnan j. phys. chem. a, vol. 114, no. 35, 2010 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 !ref:sivaramakrishnan j. phys. chem. a, vol. 114, no. 35, 2010 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 7.520e+004 2.490 -1474.0 !Mittal 2014 c2h5oh+oh<=>pc2h4oh+h2o 3.760e+003 2.780 -1810.2 !Mittal 2014 c2h5oh+oh<=>c2h5o+h2o 5.810e-003 4.280 -3560.0 !Mittal 2014 ! !ref:estimated from cw zhou butanol+oh c2h5oh+ho2<=>sc2h4oh+h2o2 2.450e-005 5.260 7475.1 !Mittal 2014 c2h5oh+ho2<=>pc2h4oh+h2o2 3.990e-002 4.300 15333.0 c2h5oh+ho2<=>c2h5o+h2o2 6.470e-007 5.300 10533.1 !ref:anaolgy with c2h5oh+ho2 c2h5oh+ch3o2<=>pc2h4oh+ch3o2h 1.220e-005 5.260 7475.1 !Mittal 2014 c2h5oh+ch3o2<=>sc2h4oh+ch3o2h 1.990e-002 4.300 15333.0 !Mittal 2014 c2h5oh+ch3o2<=>c2h5o+ch3o2h 3.230e-007 5.300 10533.1 !Mittal 2014 !ref:wu et al., j. phys. chem. a 2007, 111, 6693-6703 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 !ref:xu, z.f. et al., j. chem. phys. 120,6593-6599, 2004 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 !ref:1/ 2 of c4h10+c2h5 c2h5oh+c2h5<=>pc2h4oh+c2h6 5.000e+010 0.000 13400.0 !ref:estimate c2h5oh+c2h5<=>sc2h4oh+c2h6 5.000e+010 0.000 10400.0 !ref:curran, fit to nist database !ref:wkm calculation. 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/ !ref:based on c3h6oh+o2 reaction !o2c2h4oh<=>pc2h4oh+o2 3.900e+016 -1.000 30000.0 !mani replace with alcohols rule pc2h4oh+o2<=>o2c2h4oh 4.52E+12 0.000 0.000E+00 !primary !ref: o2c2h4oh=>oh+ch2o+ch2o 3.125e+009 0.000 18900.0 !ref:da silva j. phys. chem. a 2009, 113, 8923-8933 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/ !ref: saxena et al. proceedings. 32 123-130 (2009) 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/ !ref:estimate ch3coch3+oh<=>ch3coch2+h2o 1.250e+005 2.483 445.0 !ref:curran estimate ch3coch3+h<=>ch3coch2+h2 9.800e+005 2.430 5160.0 !ref:fit to data on nist standard reference database 17 -2q98 ch3coch3+o<=>ch3coch2+oh 5.130e+011 0.211 4890.0 !ref: ch3coch3+ch3<=>ch3coch2+ch4 3.960e+011 0.000 9784.0 !ref:estimate ch3coch3+ch3o<=>ch3coch2+ch3oh 4.340e+011 0.000 6460.0 !ref:a-factor by analogy with c2h6+o2 and ea from dhrxn ch3coch3+o2<=>ch3coch2+ho2 6.030e+013 0.000 48500.0 !ref:analogy to ethane ch3coch3+ho2<=>ch3coch2+h2o2 1.700e+013 0.000 20460.0 ch3coch3+ch3o2<=>ch3coch2+ch3o2h 1.700e+013 0.000 20460.0 !ref:wjp: based on ch3+c2h4 addition, curran ijck 2006 ch2co+ch3<=>ch3coch2 1.760e+004 2.480 6130.0 !ref: ch3coch2+o2<=>ch3coch2o2 1.200e+011 0.000 -1100.0 !ref:westbrook estimate 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 !ref:estimate c2h3+hco<=>c2h3cho 1.810e+013 0.000 0.0 !ref:based on ch3cho+h c2h3cho+h<=>c2h3co+h2 1.340e+013 0.000 3300.0 c2h3cho+o<=>c2h3co+oh 5.940e+012 0.000 1868.0 !ref:taylor et al. 1996 c2h3cho+oh<=>c2h3co+h2o 9.240e+006 1.500 -962.0 c2h3cho+o2<=>c2h3co+ho2 1.005e+013 0.000 40700.0 !ref:based on ch3cho+ho2 c2h3cho+ho2<=>c2h3co+h2o2 3.010e+012 0.000 11920.0 c2h3cho+ch3<=>c2h3co+ch4 2.608e+006 1.780 5911.0 !ref:analogy with acetaldehyde. c2h3cho+c2h3<=>c2h3co+c2h4 1.740e+012 0.000 8440.0 !ref:analogy with ch3cho+ch3o c2h3cho+ch3o<=>c2h3co+ch3oh 1.000e+012 0.000 3300.0 !ref:based on ch3cho+ho2 c2h3cho+ch3o2<=>c2h3co+ch3o2h 3.010e+012 0.000 11920.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h3+co<=>c2h3co 1.510e+011 0.000 4810.0 !ref: c2h5+hco<=>c2h5cho 1.810e+013 0.000 0.0 !ref:analogy with ch3cho+h c2h5cho+h<=>c2h5co+h2 4.000e+013 0.000 4200.0 !ref:analogy with ch3cho+o c2h5cho+o<=>c2h5co+oh 5.000e+012 0.000 1790.0 !ref:estimate c2h5cho+oh<=>c2h5co+h2o 2.690e+010 0.760 -340.0 !ref:fit to data on nist standard reference database 17 -2q98 c2h5cho+ch3<=>c2h5co+ch4 2.608e+006 1.780 5911.0 !ref:analogy with ch3cho+ho2 c2h5cho+ho2<=>c2h5co+h2o2 2.800e+012 0.000 13600.0 !ref:!analogy with ch3cho+ch3o c2h5cho+ch3o<=>c2h5co+ch3oh 1.000e+012 0.000 3300.0 !ref:analogy with ch3cho+ho2 c2h5cho+ch3o2<=>c2h5co+ch3o2h 3.010e+012 0.000 11920.0 !ref:acetaldehyde analog c2h5cho+c2h5<=>c2h5co+c2h6 1.000e+012 0.000 8000.0 c2h5cho+c2h5o<=>c2h5co+c2h5oh 6.026e+011 0.000 3300.0 !ref:based on ch3cho+ho2 c2h5cho+c2h5o2<=>c2h5co+c2h5o2h 3.010e+012 0.000 11920.0 !ref:estimate c2h5cho+o2<=>c2h5co+ho2 1.005e+013 0.000 40700.0 !ref:based on ch3cho+ho2 c2h5cho+ch3co3<=>c2h5co+ch3co3h 3.010e+012 0.000 11920.0 !ref:!analogy with acetaldehyde c2h5cho+c2h3<=>c2h5co+c2h4 1.700e+012 0.000 8440.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) c2h5+co<=>c2h5co 1.510e+011 0.000 4810.0 !ref:cook et al. j. phys. chem a 2009, 113, 9974-9980 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/ !ref:arif m, et al., j. phys. chem. a, 101, 13, 2436-2441 (1997). ch3och3+oh<=>ch3och2+h2o 6.324e+006 2.000 -651.7 !ref:curran, fit to nist database ch3och3+h<=>ch3och2+h2 7.721e+006 2.090 3384.0 !ref:curran 08 nist fit ch3och3+o<=>ch3och2+oh 7.750e+008 1.360 2250.0 !ref:based on j. aguilera-iparraguirre et al !ref:j phys chem a (2008) 112(30): 7047-7054. !ref:the a-factor for abstraction by ho2 and ch3o2 was multiplied by 0.5 ch3och3+ho2<=>ch3och2+h2o2 8.670e+002 3.010 12090.0 ch3och3+ch3o2<=>ch3och2+ch3o2h 3.120e+002 3.120 13190.0 !ref: ch3och3+ch3<=>ch3och2+ch4 1.445e-006 5.730 5700.0 ch3och3+o2<=>ch3och2+ho2 4.100e+013 0.000 44910.0 !ref:estimate ch3och3+ch3o<=>ch3och2+ch3oh 6.020e+011 0.000 4074.0 !ref: 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 !ref:estimate 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 !ref:!ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) !ref:!1/ 2 ch3o2+ch2o<=>ch3o2h+hco ch3och2o2+ch2o<=>ch3och2o2h+hco 1.000e+012 0.000 11660.0 !ref:estimate 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 !ref: ch3ocho+h<=>ch3och2o 1.000e+013 0.000 7838.0 !ref:estimate ea equals deltah+rs+eabs ch3och2o2<=>ch2och2o2h 6.000e+010 0.000 21580.0 !ref: estimate ea<=>deltau+eaddn. ch2och2o2h=>oh+ch2o+ch2o 1.500e+013 0.000 20760.0 !ref:estimate 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 !ref:wkm recommendation 8/ 9/ 2010 !ref:estimate 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 !ref:fisher, e.m. et al., proc. comb. inst., vol. 28, 2000. ch2ocho+h<=>ch3ocho 1.000e+014 0.000 0.0 ch3oco+h<=>ch3ocho 1.000e+014 0.000 0.0 !ref:estimate 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/ !ref:fisher, e.m. et al., proc. comb. inst., vol. 28, 2000. ch3o+hco<=>ch3ocho 3.000e+013 0.000 0.0 !ref:estimate 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 !ref:anology to propane ch3ocho+oh<=>ch3oco+h2o 1.580e+007 1.800 934.0 ch3ocho+oh<=>ch2ocho+h2o 5.270e+009 0.970 1586.0 !ref:curran estimate tsang '88 primary h ch3ocho+ho2<=>ch3oco+h2o2 4.820e+003 2.600 13910.0 !ref:curran estimate tsang '88 secondary h ch3ocho+ho2<=>ch2ocho+h2o2 2.380e+004 2.550 16490.0 !ref:tsang, w. j. phys. chem. ref. data 17, 887 (1988) ch3ocho+o<=>ch3oco+oh 2.755e+005 2.450 2830.0 !ref: fit to cohen/ westberg '86 ch3ocho+o<=>ch2ocho+oh 9.800e+005 2.430 4750.0 !ref:1/ 2 tsang's c3h8+h !ref:tsang, w. j. phys. chem. ref. data 17, 887 (1988) ch3ocho+h<=>ch3oco+h2 6.500e+005 2.400 4471.0 ch3ocho+h<=>ch2ocho+h2 6.650e+005 2.540 6756.0 !ref:c3h8+ch3<=>ic3h7+ch4 !ref:tsang, w. j. phys. chem. ref. data 17, 887 (1988) ch3ocho+ch3<=>ch3oco+ch4 7.550e-001 3.460 5481.0 !ref:c3h8+ch3<=>nc3h7+ch4 !ref:tsang, w. j. phys. chem. ref. data 17, 887 (1988) ch3ocho+ch3<=>ch2ocho+ch4 4.520e-001 3.650 7154.0 !ref:estimate ch3ocho+ch3o<=>ch3oco+ch3oh 5.480e+011 0.000 5000.0 ch3ocho+ch3o<=>ch2ocho+ch3oh 2.170e+011 0.000 6458.0 !ref:anology with ho2 ch3ocho+ch3o2<=>ch3oco+ch3o2h 4.820e+003 2.600 13910.0 ch3ocho+ch3o2<=>ch2ocho+ch3o2h 2.380e+004 2.550 16490.0 !ref:c3h8+hco !ref:tsang, w. j. phys. chem. ref. data 17, 887 (1988) ch3ocho+hco<=>ch3oco+ch2o 5.400e+006 1.900 17010.0 ch3ocho+hco<=>ch2ocho+ch2o 1.025e+005 2.500 18430.0 !ref:fisher, e.m. et al., proc. comb. inst., vol. 28, 2000. ch3oco<=>ch2ocho 1.629e+012 -0.180 40670.0 !ref:pierre glaude's rates ch3+co2<=>ch3oco 4.760e+007 1.540 34700.0 ch3o+co<=>ch3oco 1.550e+006 2.020 5730.0 !ref: curran estimate ch2o+hco<=>ch2ocho 1.500e+011 0.000 11900.0 !ref:oehschlaeger et al., proc comb inst 30 (2005) 1119-1127 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/ !ref:estimate nc3h7+h<=>c3h8 1.000e+014 0.000 0.0 !ref:estimate ic3h7+h<=>c3h8 1.000e+014 0.000 0.0 !ref: 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 !ref:j. aguilera-iparraguirre et al. j phys chem a (2008) 112(30): 7047-7054. c3h8+ho2<=>ic3h7+h2o2 6.320e+001 3.370 13720.0 c3h8+ho2<=>nc3h7+h2o2 4.080e+001 3.590 17160.0 !ref:fit to nist database ch3+c3h8<=>ch4+ic3h7 6.400e+004 2.170 7520.0 !ref:tsang, w. j. phys. chem. ref. data 17, 887 (1988) ch3+c3h8<=>ch4+nc3h7 9.040e-001 3.650 7154.0 !ref:from hautman, d. j., santoro, r. j., dryer, f. l., !ref:and glassman, i., to be published. ic3h7+c3h8<=>nc3h7+c3h8 3.000e+010 0.000 12900.0 c2h3+c3h8<=>c2h4+ic3h7 1.000e+011 0.000 10400.0 c2h3+c3h8<=>c2h4+nc3h7 1.000e+011 0.000 10400.0 c2h5+c3h8<=>c2h6+ic3h7 1.000e+011 0.000 10400.0 c2h5+c3h8<=>c2h6+nc3h7 1.000e+011 0.000 10400.0 !ref:dagaut et al., cst 71, 111(1990) c3h8+c3h5-a<=>nc3h7+c3h6 7.940e+011 0.000 20500.0 c3h8+c3h5-a<=>ic3h7+c3h6 7.940e+011 0.000 16200.0 !ref:dryer estimate c3h8+ch3o<=>nc3h7+ch3oh 3.000e+011 0.000 7000.0 c3h8+ch3o<=>ic3h7+ch3oh 3.000e+011 0.000 7000.0 !ref:j. aguilera-iparraguirre et al. j phys chem a (2008) 112(30): 7047-7054. !ref:scaled as per carstensen et al ch3o2+c3h8<=>ch3o2h+nc3h7 1.386e+000 3.970 18280.0 ch3o2+c3h8<=>ch3o2h+ic3h7 1.019e+001 3.580 14810.0 c2h5o2+c3h8<=>c2h5o2h+nc3h7 1.386e+000 3.970 18280.0 c2h5o2+c3h8<=>c2h5o2h+ic3h7 1.019e+001 3.580 14810.0 !ref:analogy to c2h6+ho2 nc3h7o2+c3h8<=>nc3h7o2h+nc3h7 1.700e+013 0.000 20460.0 !ref:walker, r. w., reaction kinetics, !ref:vol. 1, s. p. r. chemical society, 1975 nc3h7o2+c3h8<=>nc3h7o2h+ic3h7 2.000e+012 0.000 17000.0 !ref:analogy to c2h6+ho2 ic3h7o2+c3h8<=>ic3h7o2h+nc3h7 1.700e+013 0.000 20460.0 !ref:walker, r. w., reaction kinetics, !ref:vol. 1, s. p. r. chemical society, 1975 ic3h7o2+c3h8<=>ic3h7o2h+ic3h7 2.000e+012 0.000 17000.0 c3h8+ch3co3<=>ic3h7+ch3co3h 2.000e+012 0.000 17000.0 !ref:analogy to c2h6+ho2 c3h8+ch3co3<=>nc3h7+ch3co3h 1.700e+013 0.000 20460.0 c3h8+o2cho<=>nc3h7+ho2cho 5.520e+004 2.550 16480.0 c3h8+o2cho<=>ic3h7+ho2cho 1.475e+004 2.600 13910.0 !ref:curran inc. int j chem kinet 38: 250ñ275, 2006 h+c3h6<=>ic3h7 4.240e+011 0.510 1230.0 !ref:glaude,p.a. et al,proc. combust. inst ic3h7+h<=>c2h5+ch3 2.000e+013 0.000 0.0 ic3h7+o2<=>c3h6+ho2 4.500e-019 0.000 5020.0 !ref:tsang, w. j. phys. chem. ref. data 17, 887 (1988) ic3h7+oh<=>c3h6+h2o 2.410e+013 0.000 0.0 ic3h7+o<=>ch3coch3+h 4.818e+013 0.000 0.0 ic3h7+o<=>ch3cho+ch3 4.818e+013 0.000 0.0 !ref:ref:curran inc. int j chem kinet 38: 250ñ275, 2006 ch3+c2h4<=>nc3h7 1.760e+004 2.480 6130.0 h+c3h6<=>nc3h7 2.500e+011 0.510 2620.0 nc3h7+o2<=>c3h6+ho2 3.000e-019 0.000 3000.0 !ref:analogy with acetaldehyde c2h5cho+nc3h7<=>c2h5co+c3h8 1.700e+012 0.000 8440.0 c2h5cho+ic3h7<=>c2h5co+c3h8 1.700e+012 0.000 8440.0 c2h5cho+c3h5-a<=>c2h5co+c3h6 1.700e+012 0.000 8440.0 !ref:laskin et al. ijck 32 589-614 2000 c2h3+ch3(+m)<=>c3h6(+m) 2.500e+013 0.000 0.0 low/ 4.270e+058 -11.940 9769.8/ troe/ 1.750e-001 1.341e+003 6.000e+004 1.014e+004/ c3h5-a+h(+m)<=>c3h6(+m) 2.000e+014 0.000 0.0 low/ 1.330e+060 -12.000 5967.8/ troe/ 2.000e-002 1.097e+003 1.097e+003 6.860e+003/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ ar/ 0.70/ c3h6<=>c3h5-s+h 7.710e+069 -16.090 140000.0 c3h6<=>c3h5-t+h 5.620e+071 -16.580 139300.0 !ref:!from koert et al. energy & fuels vol 6: 485-493 1992 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 !ref:updated based on hanson's total rate 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 !ref:scott and walker c&f 129(4) 365--377 2002 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 !ref:laskin et al ijck 32 589-614 2000 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 !ref:laskin et al ijck 32 589-614 2000 !ref:original:tsang, w. j.phys.chem.ref.data 1991, 20, 221. 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/ !ref: 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 !ref:tsang, w. j. phys. chem. ref. data 17, 887 (1988) 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 !ref:!allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) c3h6+c2h5<=>c3h5-a+c2h6 1.000e+011 0.000 9800.0 !ref:analogy to c3h6+ho2 c3h6+ch3co3<=>c3h5-a+ch3co3h 3.240e+011 0.000 14900.0 c3h6+ch3o2<=>c3h5-a+ch3o2h 3.240e+011 0.000 14900.0 !ref: c3h6+ho2<=>c3h6o1-2+oh 1.290e+012 0.000 14900.0 !ref:analogy to c3h6+ho2 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 !ref:wilk, cernansky, pitz, and westbrook, c&f 1988. c3h6oh+o2<=>hoc3h6o2 1.200e+011 0.000 -1100.0 !ref: hoc3h6o2=>ch3cho+ch2o+oh 1.250e+010 0.000 18900.0 !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:glaude,p.a. et al,proc. combust. inst c3h5-a+ho2<=>c3h5o+oh 1.000e+012 0.000 -1000.0 c3h5-a+ch3o2<=>c3h5o+ch3o 7.000e+012 0.000 -1000.0 !ref:klippenstein & harding 2007 c3h5-a+h<=>c3h4-a+h2 1.232e+003 3.035 2582.0 !ref:tsang, w. j.phys.chem.ref.data 1991, 20, 221. c3h5-a+o<=>c2h3cho+h 6.000e+013 0.000 0.0 !ref:tsang, w. j.phys.chem.ref.data 1991, 20, 221. 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/ !ref:tsang, w. j.phys.chem.ref.data 1991, 20, 221. c3h5-a+oh<=>c3h4-a+h2o 6.000e+012 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h5-a+ch3<=>c3h4-a+ch4 3.000e+012 -0.320 -131.0 !ref:dagaut, p. et al., cst 71, 111(1990). 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 !ref:!wang, j. phys. chem. ref. data 20, 221-273, (1991) c3h5-a+c3h5-a<=>c3h4-a+c3h6 8.430e+010 0.000 -262.0 !ref:laskin et al. ijck 32 589-614 2000 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/ !ref:laskin et al. ijck 32 589-614 2000 c3h5-a+hco<=>c3h6+co 6.000e+013 0.000 0.0 c2h3+ch3<=>c3h5-a+h 1.500e+024 -2.830 18618.0 !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:laskin et al. ijck 32 589-614 2000 c3h5-s+o2<=>ch3cho+hco 1.000e+011 0.000 0.0 !ref:dagaut, p. et al., cst 71, 111(1990). 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 !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:laskin et al. ijck 32 589-614 2000 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 !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:ziegler et al. j. anal.apply.pyrolysis 73 212-230 (2005) c3h4-a+c3h4-a<=>c3h5-a+c3h3 5.000e+014 0.000 64746.7 !ref:glaude,p.a. et al,proc. combust. inst 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 !ref:laskin et al. ijck 32 589-614 2000 c3h5-t+o2<=>ch3co+ch2o 1.000e+011 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 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 !ref:laskin et al. ijck 32 589-614 2000 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 !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:laskin et al. ijck 32 589-614 2000 c3h3+ho2<=>c3h4-a+o2 3.000e+011 0.000 0.0 !ref:dagaut, p. et al., cst 71, 111(1990). 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 !ref:laskin et al. ijck 32 589-614 2000 c3h4-a+oh<=>c3h3+h2o 5.300e+006 2.000 2000.0 c3h4-a+o<=>c2h4+co 2.000e+007 1.800 1000.0 !ref:dagaut, p. et al., cst 71, 111(1990). c3h4-a+o<=>c2h2+ch2o 3.000e-003 4.610 -4243.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-a+h<=>c3h3+h2 1.300e+006 2.000 5500.0 c3h4-a+ch3<=>c3h3+ch4 1.300e+012 0.000 7700.0 !ref:dagaut, p. et al., cst 71, 111(1990). c3h4-a+c3h5-a<=>c3h3+c3h6 2.000e+011 0.000 7700.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-a+c2h<=>c2h2+c3h3 1.000e+013 0.000 0.0 !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+h<=>c3h3+h2 1.300e+006 2.000 5500.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+c3h3<=>c3h4-a+c3h3 6.140e+006 1.740 10450.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+o<=>hcco+ch3 7.300e+012 0.000 2250.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+o<=>c2h4+co 1.000e+013 0.000 2250.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+oh<=>c3h3+h2o 1.000e+006 2.000 100.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+c2h<=>c2h2+c3h3 1.000e+013 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h4-p+ch3<=>c3h3+ch4 1.800e+012 0.000 7700.0 !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:laskin et al. ijck 32 589-614 2000 c3h3+h<=>c3h4-p 1.500e+013 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+h<=>c3h4-a 2.500e+012 0.000 0.0 !ref:pitz estimate c2h+ch3<=>c3h4-p 8.000e+013 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+ho2<=>c3h4-p+o2 2.500e+012 0.000 0.0 !ref:dagaut, p. et al., cst 71, 111(1990). c3h4-p+ho2=>c2h4+co+oh 3.000e+012 0.000 19000.0 !ref:dagaut, p. et al., cst 71, 111(1990). c3h4-p+oh<=>ch2co+ch3 5.000e-004 4.500 -1000.0 c3h4-p+o<=>c2h3+hco 3.200e+012 0.000 2010.0 !ref:glaude,p.a. et al,proc. combust. inst c3h4-p+o<=>c3h3+oh 7.650e+008 1.500 8600.0 !ref:dagaut, p. et al., cst 71, 111(1990). 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 !ref:laskin et al. ijck 32 589-614 2000 c3h3+o<=>ch2o+c2h 2.000e+013 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+o2<=>ch2co+hco 3.000e+010 0.000 2868.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+ho2=>oh+co+c2h3 8.000e+011 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+hco<=>c3h4-a+co 2.500e+013 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 c3h3+hco<=>c3h4-p+co 2.500e+013 0.000 0.0 !ref: c2h5+c2h<=>c3h3+ch3 1.810e+013 0.000 0.0 !ref:dagaut, p. et al., cst 71, 111(1990). 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 !ref:davis and law j. phys. chem. a 1999, 103, 5889-589 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/ !ref:estimate 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 !ref: 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 !ref: nc3h7+o2<=>nc3h7o2 4.520e+012 0.000 0.0 ic3h7+o2<=>ic3h7o2 7.540e+012 0.000 0.0 !ref:analogy to ch2o+ho2 nc3h7o2+ch2o<=>nc3h7o2h+hco 5.600e+012 0.000 13600.0 !ref:half of ch2o+ho2 nc3h7o2+ch3cho<=>nc3h7o2h+ch3co 2.800e+012 0.000 13600.0 !ref:analogy to ch2o+ho2 ic3h7o2+ch2o<=>ic3h7o2h+hco 5.600e+012 0.000 13600.0 !ref:half of ch2o+ho2 ic3h7o2+ch3cho<=>ic3h7o2h+ch3co 2.800e+012 0.000 13600.0 !ref: nc3h7o2+ho2<=>nc3h7o2h+o2 1.750e+010 0.000 -3275.0 ic3h7o2+ho2<=>ic3h7o2h+o2 1.750e+010 0.000 -3275.0 !ref:analogy to c2h4+ho2 c2h4+nc3h7o2<=>c2h3+nc3h7o2h 1.130e+013 0.000 30430.0 c2h4+ic3h7o2<=>c2h3+ic3h7o2h 1.130e+013 0.000 30430.0 !ref:analogy to ch3oh+ho2 ch3oh+nc3h7o2<=>ch2oh+nc3h7o2h 6.300e+012 0.000 19360.0 ch3oh+ic3h7o2<=>ch2oh+ic3h7o2h 6.300e+012 0.000 19360.0 !ref:half of ch2o+ho2 c2h3cho+nc3h7o2<=>c2h3co+nc3h7o2h 2.800e+012 0.000 13600.0 c2h3cho+ic3h7o2<=>c2h3co+ic3h7o2h 2.800e+012 0.000 13600.0 !ref:analogy to ch4+ho2 ch4+nc3h7o2<=>ch3+nc3h7o2h 1.120e+013 0.000 24640.0 ch4+ic3h7o2<=>ch3+ic3h7o2h 1.120e+013 0.000 24640.0 !ref: nc3h7o2+ch3o2=>nc3h7o+ch3o+o2 1.400e+016 -1.610 1860.0 ic3h7o2+ch3o2=>ic3h7o+ch3o+o2 1.400e+016 -1.610 1860.0 !ref:tsang and hampson, j. phys. chem. ref. data, 15:1087 (1986) h2+nc3h7o2<=>h+nc3h7o2h 3.010e+013 0.000 26030.0 h2+ic3h7o2<=>h+ic3h7o2h 3.010e+013 0.000 26030.0 !ref:westbrook estimate 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 !ref: 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 !ref:pitz estimate ic3h7o+oh<=>ic3h7o2h 1.000e+015 -0.800 0.0 !ref: 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 !ref:balla et al., chem. physics, 99, 323 (1985) ic3h7o+o2<=>ch3coch3+ho2 9.090e+009 0.000 390.0 !ref: 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 !ref:bozzelli, j. and dean, a, 1992 ic3h7o2<=>c3h6ooh2-2 1.230e+035 -6.960 48880.0 !ref: 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 !ref: 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 !ref:bozzelli and pitz, 1995 c3h6ooh2-1<=>c2h3ooh+ch3 6.540e+027 -5.140 38320.0 c3h6ooh1-2=>c2h4+ch2o+oh 1.310e+033 -7.010 48120.0 !ref:estimate 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 !ref: 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 !ref: bozzelli and pitz, 1993. c3h51-2,3ooh<=>ac3h5ooh+ho2 2.560e+013 -0.490 17770.0 !ref: c3h6ooh1-3o2<=>c3h52-1,3ooh 6.000e+011 0.000 26850.0 !ref:bozzelli and pitz, 1993. c3h52-1,3ooh<=>ac3h5ooh+ho2 1.150e+014 -0.630 17250.0 !ref: 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 !ref:estimate c3h5o+oh<=>ac3h5ooh 2.000e+013 0.000 0.0 !ref: c3h5o<=>c2h3cho+h 1.000e+014 0.000 29100.0 c2h3+ch2o<=>c3h5o 1.500e+011 0.000 10600.0 !ref:acetaldehyde analog c3h5o+o2<=>c2h3cho+ho2 1.000e+012 0.000 6000.0 !ref:pitz estimate c2h3ooh<=>ch2cho+oh 8.400e+014 0.000 43000.0 !ref:!flowers, m. c., j. chem. soc. far. trans. i 73, 1927 (1977) c3h6o1-2<=>c2h4+ch2o 6.000e+014 0.000 60000.0 !ref:westbrook estimate 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 !ref:westbrook and pitz estimate (1983) c3h6o1-3<=>c2h4+ch2o 6.000e+014 0.000 60000.0 !ref:pitz estimate 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 !ref: ic3h7o2<=>c3h6+ho2 1.196e+043 -9.430 41530.0 nc3h7o2<=>c3h6+ho2 4.308e+036 -7.500 39510.0 !ref:new troe fit from tibor nagy !ref:based on oehlschlaeger et al. j. phys. chem. a 2004, 108:4247-4253 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/ !ref:new troe fit from tibor nagy !ref:based on oehlschlaeger et al. j. phys. chem. a 2004, 108:4247-4253 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/ !ref: 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 !ref:allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) 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 !ref:sundaram, k. m. and froment, g. f., i. and e. c. fundamentals 17, 174 (1978) c4h10+c2h3<=>pc4h9+c2h4 1.000e+012 0.000 18000.0 c4h10+c2h3<=>sc4h9+c2h4 8.000e+011 0.000 16800.0 !ref: 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 !ref:michael, keil and klem, int. j. chem. kin. 15, 705 (1983) c4h10+o<=>pc4h9+oh 1.130e+014 0.000 7850.0 c4h10+o<=>sc4h9+oh 5.620e+013 0.000 5200.0 !ref:j. aguilera-iparraguirre et al. j phys chem a (2008) 112(30): 7047-7054. c4h10+ho2<=>pc4h9+h2o2 4.080e+001 3.590 17160.0 c4h10+ho2<=>sc4h9+h2o2 1.264e+002 3.370 13720.0 !ref:dryer estimate c4h10+ch3o<=>pc4h9+ch3oh 3.000e+011 0.000 7000.0 c4h10+ch3o<=>sc4h9+ch3oh 6.000e+011 0.000 7000.0 !ref:anology to ch3o c4h10+c2h5o<=>pc4h9+c2h5oh 3.000e+011 0.000 7000.0 c4h10+c2h5o<=>sc4h9+c2h5oh 6.000e+011 0.000 7000.0 !ref:!westbrook and pitz estimate (1983) c4h10+pc4h9<=>sc4h9+c4h10 1.000e+011 0.000 10400.0 !ref:analogy to c2h6+ho2 c4h10+ch3co3<=>pc4h9+ch3co3h 1.700e+013 0.000 20460.0 !ref:!walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 c4h10+ch3co3<=>sc4h9+ch3co3h 1.120e+013 0.000 17700.0 !ref:analogy with rh+ro2 --> r+ro2h c4h10+o2cho<=>pc4h9+ho2cho 1.680e+013 0.000 20440.0 c4h10+o2cho<=>sc4h9+ho2cho 1.120e+013 0.000 17690.0 !ref:j. aguilera-iparraguirre et al. j phys chem a (2008) 112(30): 7047-7054. !ref:scaled as per carstensen et al ch3o2+c4h10<=>ch3o2h+pc4h9 1.386e+000 3.970 18280.0 ch3o2+c4h10<=>ch3o2h+sc4h9 2.037e+001 3.580 14810.0 !ref:j. aguilera-iparraguirre et al. j phys chem a (2008) 112(30): 7047-7054. c2h5o2+c4h10<=>c2h5o2h+pc4h9 4.080e+001 3.590 17160.0 c2h5o2+c4h10<=>c2h5o2h+sc4h9 1.264e+002 3.370 13720.0 !ref:analogy to c2h6+ho2 nc3h7o2+c4h10<=>nc3h7o2h+pc4h9 1.700e+013 0.000 20460.0 !ref:!walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 nc3h7o2+c4h10<=>nc3h7o2h+sc4h9 1.120e+013 0.000 17700.0 !ref:analogy to c2h6+ho2 ic3h7o2+c4h10<=>ic3h7o2h+pc4h9 1.700e+013 0.000 20460.0 !ref:!walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 ic3h7o2+c4h10<=>ic3h7o2h+sc4h9 1.120e+013 0.000 17700.0 !ref:analogy to c2h6+ho2 pc4h9o2+c3h8<=>pc4h9o2h+nc3h7 1.700e+013 0.000 20460.0 !ref:walker, r. w., reaction kinetics, vol. 1, s. p. r. chemical society, 1975 pc4h9o2+c3h8<=>pc4h9o2h+ic3h7 2.000e+012 0.000 17000.0 !ref:analogy to c2h6+ho2 pc4h9o2+c4h10<=>pc4h9o2h+pc4h9 1.700e+013 0.000 20460.0 !ref:walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 pc4h9o2+c4h10<=>pc4h9o2h+sc4h9 1.120e+013 0.000 17700.0 !ref:analogy to c2h6+ho2 sc4h9o2+c3h8<=>sc4h9o2h+nc3h7 1.700e+013 0.000 20460.0 !ref:walker, r. w., reaction kinetics, vol. 1, s. p. r. chemical society, 1975 sc4h9o2+c3h8<=>sc4h9o2h+ic3h7 2.000e+012 0.000 17000.0 sc4h9o2+c4h10<=>sc4h9o2h+pc4h9 1.700e+013 0.000 20460.0 !ref:walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 sc4h9o2+c4h10<=>sc4h9o2h+sc4h9 1.120e+013 0.000 17700.0 !ref:d.m. matheu, w.h. green jr., j.m. grenda, int. j. chem. kinet. 35 (2003) 95-119. pc4h9<=>sc4h9 3.560e+010 0.880 37300.0 dup pc4h9<=>sc4h9 3.800e+010 0.670 36600.0 dup !ref: 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 !ref:based on klippenstein et al. n,ic3h7+o2 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 !ref:westbrook and pitz estimate (1983). c2h3+c2h5<=>c4h8-1 9.000e+012 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 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/ !ref:allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) h+c4h71-3<=>c4h8-1 5.000e+013 0.000 0.0 !ref:estimate c4h8-1+o2<=>c4h71-3+ho2 2.000e+013 0.000 37190.0 !ref: 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 !ref:tsang '91 c4h8-1+h<=>c4h71-3+h2 1.730e+005 2.500 2492.0 !ref:estimate c4h8-1+h<=>c4h71-4+h2 6.651e+005 2.540 6756.0 !ref:based on 0.5 * c2h4+oh<=>c2h3+h2o c4h8-1+oh<=>c4h71-1+h2o 9.000e+005 2.000 2500.0 !ref:estimate c4h8-1+oh<=>c4h71-2+h2o 2.220e+006 2.000 1451.0 !ref:tsang '91 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 !ref:tsang '91 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 !ref:tsang '91 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 !ref:tsang '91 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 !ref:dechaux, j.c., oxid. comm. 2, 95 (1981) 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 !ref:allara, d. l. and edelson, d., int. j. chem. kinet. 7, 479 (1975). 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 !ref:allara and shaw, 1980, parallel 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 !ref:tsang '91 !ref:plus difference between 1o and 2o in alkane 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 !ref:estimate c4h8-2+ch3o<=>c4h71-3+ch3oh 1.800e+001 2.950 11990.0 !ref:!twice rate of c3h6+ho2 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 !ref:analogy to c3h6+ho2 c4h8-1+ho2<=>c4h8o1-2+oh 1.000e+012 0.000 14340.0 !ref:!walker, r. w., 22nd symposium (international) on combustion !ref:seattle, august, 1988 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 !ref:tully, private communication, 1986. !c4h8-1+oh<=>pc4h8oh 4.750e+012 0.000 -782.0!mani removed since in butanol submech !c4h8-2+oh<=>sc4h8oh 4.750e+012 0.000 -782.0!mani removed since in butanol submech !pc4h8oh+o2<=>c4h8oh-1o2 2.000e+012 0.000 0.0!mani removed since in butanol submech !sc4h8oh+o2<=>c4h8oh-2o2 2.000e+012 0.000 0.0!mani removed since in butanol submech !ref:analogy to propene !c4h8oh-1o2=>c2h5cho+ch2o+oh 1.000e+016 0.000 25000.0!mani removed since in butanol submech !c4h8oh-2o2=>oh+ch3cho+ch3cho 1.000e+016 0.000 25000.0!mani removed since in butanol submech 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 !ref:!allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) c4h6+h<=>c4h71-3 4.000e+013 0.000 1300.0 !ref:estimate 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 !ref:edelson and allara, 1980 c3h5-a+c4h71-3<=>c3h6+c4h6 6.310e+012 0.000 0.0 !ref:baldwin, bennett, and walker, jcs faraday i, 76, 2396 (1980) c4h71-3+o2<=>c4h6+ho2 1.000e+009 0.000 0.0 !ref:allara, d. l. and shaw, r., j. phys. chem. ref. data 9, 523 (1980) h+c4h71-3<=>c4h6+h2 3.160e+013 0.000 0.0 !ref:edelson and allara, 1980 c2h5+c4h71-3<=>c4h6+c2h6 3.980e+012 0.000 0.0 c2h3+c4h71-3<=>c2h4+c4h6 3.980e+012 0.000 0.0 !ref:analogy to ch3o2+ch3 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 !ref:analogy to batt's rate for s-butoxy decomposition c4h7o<=>ch3cho+c2h3 7.940e+014 0.000 19000.0 c4h7o<=>c2h3cho+ch3 7.940e+014 0.000 19000.0 !ref:laskin et al. ijck 32 589-614 2000 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 !ref:wkm !ref:added to reduce early co2 production in c4h6 flow reactor due to update !ref:in hcco+o2. based on the analysis found in laskin et al. c4h6+o<=>c2h2+c2h4o1-2 1.000e+008 1.450 -860.0 !ref:reduced the ch3chchco channel to keep the total k the same. 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 c3h3+hcco<=>c4h4+co 2.500e+013 0.000 0.0 c3h3+ch<=>c4h3-i+h 5.000e+013 0.000 0.0 c3h3+ch2<=>c4h4+h 5.000e+013 0.000 0.0 c3h3+ch3(+m)<=>c4h612(+m) 1.500e+012 0.000 0.0 low/ 2.600e+057 -11.940 9770.0/ troe/ 1.750e-001 1.341e+003 6.000e+004 9.770e+003/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ ar/ 0.70/ c2h2+c2h(+m)<=>c4h3-n(+m) 8.300e+010 0.899 -363.0 low/ 1.240e+031 -4.718 1871.0/ troe/ 1.000e+000 1.000e+002 5.613e+003 1.339e+004/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ c2h2/ 2.50/ c2h4/ 2.50/ c4h3-n<=>c4h3-i 4.100e+043 -9.490 53000.0 c4h3-n+h<=>c4h3-i+h 2.500e+020 -1.670 10800.0 c4h3-n+h<=>c2h2+h2cc 6.300e+025 -3.340 10014.0 c4h3-n+h<=>c4h4 2.000e+047 -10.260 13070.0 c4h3-n+h<=>c4h2+h2 3.000e+013 0.000 0.0 c4h3-n+oh<=>c4h2+h2o 2.000e+012 0.000 0.0 c2h2+c2h(+m)<=>c4h3-i(+m) 8.300e+010 0.899 -363.0 low/ 1.240e+031 -4.718 1871.0/ troe/ 1.000e+000 1.000e+002 5.613e+003 1.339e+004/ h2/ 2.00/ h2o/ 6.00/ ch4/ 2.00/ co/ 1.50/ co2/ 2.00/ c2h6/ 3.00/ c2h2/ 2.50/ c2h4/ 2.50/ c4h3-i+h<=>c2h2+h2cc 2.800e+023 -2.550 10780.0 c4h3-i+h<=>c4h4 3.400e+043 -9.010 12120.0 c4h3-i+h<=>c4h2+h2 6.000e+013 0.000 0.0 c4h3-i+oh<=>c4h2+h2o 4.000e+012 0.000 0.0 c4h3-i+o2<=>hcco+ch2co 7.860e+016 -1.800 0.0 !ref:ziegler et al. j. anal.apply.pyrolysis 73 212-230 (2005) c4h3-i+ch2<=>c3h4-a+c2h 2.000e+013 0.000 0.0 !ref:laskin et al. ijck 32 589-614 2000 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 !ref:westbrook estimate 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 !ref:estimate pc4h9+o2<=>pc4h9o2 4.520e+012 0.000 0.0 sc4h9+o2<=>sc4h9o2 7.540e+012 0.000 0.0 !ref:analogy to ch2o+ho2 sc4h9o2+ch2o<=>sc4h9o2h+hco 5.600e+012 0.000 13600.0 sc4h9o2+ch3cho<=>sc4h9o2h+ch3co 2.800e+012 0.000 13600.0 !ref:estimate 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 !ref:tsang & hampson, methane, j. phys. chem. ref. data, vol 15, 1986 h2+pc4h9o2<=>h+pc4h9o2h 3.010e+013 0.000 26030.0 h2+sc4h9o2<=>h+sc4h9o2h 3.010e+013 0.000 26030.0 !ref:westbrook estimate 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 !ref:estimate 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 !ref:analogy to ch2o+ho2 pc4h9o2+ch2o<=>pc4h9o2h+hco 5.600e+012 0.000 13600.0 !ref:half of ch2o+ho2 pc4h9o2+ch3cho<=>pc4h9o2h+ch3co 2.800e+012 0.000 13600.0 !ref:tsang, jpc ref. data, 16:471 (1987) pc4h9o2+ho2<=>pc4h9o2h+o2 1.750e+010 0.000 -3275.0 !ref:analogy to c3h6+ho2 c3h6+pc4h9o2<=>c3h5-a+pc4h9o2h 3.240e+011 0.000 14900.0 c3h6+sc4h9o2<=>c3h5-a+sc4h9o2h 3.240e+011 0.000 14900.0 !ref:analogy to c2h4+ho2 c2h4+pc4h9o2<=>c2h3+pc4h9o2h 1.130e+013 0.000 30430.0 c2h4+sc4h9o2<=>c2h3+sc4h9o2h 1.130e+013 0.000 30430.0 !ref:analogy to ch3oh+ho2 ch3oh+pc4h9o2<=>ch2oh+pc4h9o2h 6.300e+012 0.000 19360.0 ch3oh+sc4h9o2<=>ch2oh+sc4h9o2h 6.300e+012 0.000 19360.0 !ref:half of ch2o+ho2 c2h3cho+pc4h9o2<=>c2h3co+pc4h9o2h 2.800e+012 0.000 13600.0 c2h3cho+sc4h9o2<=>c2h3co+sc4h9o2h 2.800e+012 0.000 13600.0 !ref:analogy to ch4+ho2 ch4+pc4h9o2<=>ch3+pc4h9o2h 1.120e+013 0.000 24640.0 ch4+sc4h9o2<=>ch3+sc4h9o2h 1.120e+013 0.000 24640.0 !ref:estimate c4h71-3+pc4h9o2<=>c4h7o+pc4h9o 7.000e+012 0.000 -1000.0 c4h71-3+sc4h9o2<=>c4h7o+sc4h9o 7.000e+012 0.000 -1000.0 !ref:analogy to h2o2+ch3o2<=>ho2+ch3o2h h2o2+pc4h9o2<=>ho2+pc4h9o2h 2.400e+012 0.000 10000.0 h2o2+sc4h9o2<=>ho2+sc4h9o2h 2.400e+012 0.000 10000.0 !ref: 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 !ref:estimate 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 !ref: pc4h9o2h<=>pc4h9o+oh 1.500e+016 0.000 42500.0 !ref:pitz estimate sc4h9o+oh<=>sc4h9o2h 1.000e+015 -0.800 0.0 !ref: 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 !ref: 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 !ref: 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 !ref:green 2003 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 !ref:estimate c4h8ooh1-1<=>nc3h7cho+oh 9.000e+014 0.000 1500.0 c4h8ooh2-2<=>c2h5coch3+oh 9.000e+014 0.000 1500.0 !ref:green 2003 c4h8ooh1-3=>oh+ch2o+c3h6 6.635e+013 -0.160 29900.0 c4h8ooh2-4=>oh+ch3cho+c2h4 1.945e+018 -1.630 26790.0 !ref:estimate? 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 !ref: 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 !ref: 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 !ref:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 c2h5coch3+oh<=>ch2ch2coch3+h2o 7.550e+009 0.970 1586.0 !ref:analogy to c2h5coc2h5+oh<=>products; curran 1995 c2h5coch3+oh<=>ch3chcoch3+h2o 8.450e+011 0.000 -228.0 !ref:analogy to ch3coch3+x<=>ch2coch3+hx x 0.5; curran 1995 c2h5coch3+oh<=>c2h5coch2+h2o 5.100e+011 0.000 1192.0 !ref:analogy to c3h8+x<=>pc3h7+hx x 0.5 tsang 88; curran 1995 c2h5coch3+ho2<=>ch2ch2coch3+h2o2 2.380e+004 2.550 16490.0 !ref:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+ho2<=>ch3chcoch3+h2o2 2.000e+011 0.000 8698.0 c2h5coch3+ho2<=>c2h5coch2+h2o2 2.380e+004 2.550 14690.0 !ref:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 c2h5coch3+o<=>ch2ch2coch3+oh 2.250e+013 0.000 7700.0 !ref:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+o<=>ch3chcoch3+oh 3.070e+013 0.000 3400.0 !ref:analogy to ch3coch3+x<=>ch2coch3+hx x 0.5; curran 1995 c2h5coch3+o<=>c2h5coch2+oh 5.000e+012 0.000 5962.0 !ref:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 c2h5coch3+h<=>ch2ch2coch3+h2 9.160e+006 2.000 7700.0 !ref:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+h<=>ch3chcoch3+h2 4.460e+006 2.000 3200.0 !ref:analogy to ch3coch3+x<=>ch2coch3+hx x 0.5; curran 1995 c2h5coch3+h<=>c2h5coch2+h2 9.300e+012 0.000 6357.0 !ref:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 c2h5coch3+o2<=>ch2ch2coch3+ho2 2.050e+013 0.000 51310.0 !ref:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+o2<=>ch3chcoch3+ho2 1.550e+013 0.000 41970.0 !ref:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+o2<=>c2h5coch2+ho2 2.050e+013 0.000 49150.0 !ref:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 c2h5coch3+ch3<=>ch2ch2coch3+ch4 3.190e+001 3.170 7172.0 !ref:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+ch3<=>ch3chcoch3+ch4 1.740e+000 3.460 3680.0 !ref:analogy to ch3coch3+x<=>ch2coch3+hx x 0.5; curran 1995 c2h5coch3+ch3<=>c2h5coch2+ch4 1.620e+011 0.000 9630.0 !ref:analogy to c3h8+x<=>pc3h7+hx x 0.5 tsang 88; curran 1995 c2h5coch3+ch3o<=>ch2ch2coch3+ch3oh 2.170e+011 0.000 6460.0 !ref:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+ch3o<=>ch3chcoch3+ch3oh 1.450e+011 0.000 2771.0 !ref:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+ch3o<=>c2h5coch2+ch3oh 2.170e+011 0.000 4660.0 !ref:analogy to c3h8+x<=>pc3h7+hx x 0.5 tsang 88; curran 1995 c2h5coch3+ch3o2<=>ch2ch2coch3+ch3o2h 3.010e+012 0.000 19380.0 !ref:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+ch3o2<=>ch3chcoch3+ch3o2h 2.000e+012 0.000 15250.0 !ref:analogy to c3h8+x<=>c3h7+hx tsang 88 ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+ch3o2<=>c2h5coch2+ch3o2h 3.010e+012 0.000 17580.0 !ref:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 c2h5coch3+c2h3<=>ch2ch2coch3+c2h4 5.000e+011 0.000 10400.0 !ref:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+c2h3<=>ch3chcoch3+c2h4 3.000e+011 0.000 3400.0 !ref:analogy to ch3coch3+x<=>ch2coch3+hx x 0.5; curran 1995 c2h5coch3+c2h3<=>c2h5coch2+c2h4 6.150e+010 0.000 4278.0 !ref:analogy to c2h5oh+x<=>pc2h4oh+hx; curran 1995 c2h5coch3+c2h5<=>ch2ch2coch3+c2h6 5.000e+010 0.000 13400.0 !ref:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+c2h5<=>ch3chcoch3+c2h6 3.000e+010 0.000 8600.0 !ref:analogy to c2h5oh+x<=>sc2h4oh+hx ea - (6 x 0.3) kcal/ mol (c<=>o); curran 1995 c2h5coch3+c2h5<=>c2h5coch2+c2h6 5.000e+010 0.000 11600.0 !ref: curran and gaffuri, 1995 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 !ref: ch2ch2cho<=>c2h4+hco 3.127e+013 -0.520 24590.0 ch2ch2coch3<=>c2h4+ch3co 1.000e+014 0.000 18000.0 !ref: wkm 19/ 04/ 2010 c2h5coch2<=>ch2co+c2h5 1.000e+014 0.000 35000.0 !ref:analogy with ic3h6cho+x --> products c2h3coch3+h<=>ch3chcoch3 5.000e+012 0.000 1200.0 !ref:analogy with ic3h6cho+x --> products ch3chco+ch3<=>ch3chcoch3 1.230e+011 0.000 7800.0 !ref:analogy with acetaldehyde nc3h7cho+o2<=>nc3h7co+ho2 1.200e+005 2.500 37560.0 nc3h7cho+oh<=>nc3h7co+h2o 2.000e+006 1.800 -1300.0 nc3h7cho+h<=>nc3h7co+h2 4.140e+009 1.120 2320.0 nc3h7cho+o<=>nc3h7co+oh 5.940e+012 0.000 1868.0 !ref:half of ch2o+ho2 nc3h7cho+ho2<=>nc3h7co+h2o2 4.090e+004 2.500 10200.0 !ref:analogy with acetaldehyde nc3h7cho+ch3<=>nc3h7co+ch4 2.890e-003 4.620 3210.0 nc3h7cho+ch3o<=>nc3h7co+ch3oh 1.000e+012 0.000 3300.0 !ref:pitz estimate nc3h7cho+ch3o2<=>nc3h7co+ch3o2h 4.090e+004 2.500 10200.0 !ref:curran estimate nc3h7cho+oh<=>c3h6cho-1+h2o 5.280e+009 0.970 1586.0 nc3h7cho+oh<=>c3h6cho-2+h2o 4.680e+007 1.610 -35.0 nc3h7cho+oh<=>c3h6cho-3+h2o 5.520e+002 3.120 -1176.0 nc3h7cho+ho2<=>c3h6cho-1+h2o2 2.379e+004 2.550 16490.0 nc3h7cho+ho2<=>c3h6cho-2+h2o2 9.640e+003 2.600 13910.0 nc3h7cho+ho2<=>c3h6cho-3+h2o2 3.440e+012 0.050 17880.0 !ref:curran estimate nc3h7cho+ch3o2<=>c3h6cho-1+ch3o2h 2.379e+004 2.550 16490.0 nc3h7cho+ch3o2<=>c3h6cho-2+ch3o2h 9.640e+003 2.600 13910.0 nc3h7cho+ch3o2<=>c3h6cho-3+ch3o2h 3.440e+012 0.050 17880.0 nc3h7co<=>nc3h7+co 1.000e+011 0.000 9600.0 !ref:reverse addn. across double bond. forward from thermrxn. curran 95. c3h6cho-1<=>c2h4+ch2cho 7.400e+011 0.000 21970.0 !ref:curran estimate 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 !ref:analogy with acetaldehyde sc3h5cho+oh<=>sc3h5co+h2o 2.690e+010 0.760 -340.0 !ref:pitz estimate c3h5-s+co<=>sc3h5co 5.000e+012 0.000 8000.0 !ref:analogy with ic3h5cho+x --> ic3h5co+hx 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 !ref:curran estimate c2h3coch3+oh<=>ch3cho+ch3co 1.000e+011 0.000 0.0 c2h3coch3+oh=>ch2co+c2h3+h2o 5.100e+011 0.000 1192.0 c2h3coch3+ho2=>ch2cho+ch3co+oh 6.030e+009 0.000 7949.0 c2h3coch3+ho2=>ch2co+c2h3+h2o2 8.500e+012 0.000 20460.0 c2h3coch3+ch3o2=>ch2cho+ch3co+ch3o 3.970e+011 0.000 17050.0 c2h3coch3+ch3o2=>ch2co+c2h3+ch3o2h 3.010e+012 0.000 17580.0 !ref:new fit from tibor nagy based on: !ref:oehlschlaeger et al. j. phys. chem. a 2004, 108:4247-4253 ic4h10(+m)<=>ch3+ic3h7(+m) 2.520e+031 -4.102 91495.0 low/ 2.410e+019 0.000 52576.0/ troe/ 3.662e-001 8.153e+002 6.079e+001 1.000e+020/ !ref:oehlschlaeger et al. j. phys. chem. a 2004, 108:4247-4253. ic4h10<=>tc4h9+h 2.510e+098 -23.810 145300.0 ic4h10<=>ic4h9+h 9.850e+095 -23.110 147600.0 !ref:tsang, j. phys. chem. ref. data 19, 1-68 (1990) ic4h10+h<=>tc4h9+h2 6.020e+005 2.400 2583.0 ic4h10+h<=>ic4h9+h2 1.810e+006 2.540 6756.0 ic4h10+ch3<=>tc4h9+ch4 9.040e-001 3.460 4598.0 ic4h10+ch3<=>ic4h9+ch4 1.360e+000 3.650 7154.0 !ref:joe michaels symp. paper 2008. ic4h10+oh<=>tc4h9+h2o 2.925e+004 2.531 -1659.0 ic4h10+oh<=>ic4h9+h2o 6.654e+004 2.665 -168.9 !ref:allara and shaw analog ic4h10+c2h5<=>ic4h9+c2h6 1.510e+012 0.000 10400.0 !ref:from isobutyl rate ic4h10+c2h5<=>tc4h9+c2h6 1.000e+011 0.000 7900.0 !ref:j. aguilera-iparraguirre et al. j phys chem a (2008) 112(30): 7047-7054. ic4h10+ho2<=>ic4h9+h2o2 6.120e+001 3.590 17160.0 !ref: x0.666 ic4h10+ho2<=>tc4h9+h2o2 4.332e+002 3.010 12090.0 !ref:fit to tsang 90 and cohen data !ref:nist standard reference database 17 -2q98 ic4h10+o<=>tc4h9+oh 1.968e+005 2.402 1150.0 ic4h10+o<=>ic4h9+oh 4.046e+007 2.034 5136.0 !ref:analogy to c3h8+ch3o ic4h10+ch3o<=>ic4h9+ch3oh 4.800e+011 0.000 7000.0 !ref:tamura estimate ic4h10+ch3o<=>tc4h9+ch3oh 1.900e+010 0.000 2800.0 !ref: ic4h10+o2<=>ic4h9+ho2 9.000e+013 0.000 52290.0 ic4h10+o2<=>tc4h9+ho2 1.000e+013 0.000 48200.0 !ref:based on (scaled as per carstensen !ref:j. aguilera-iparraguirre et al. j phys chem a (2008) 112(30): 7047-7054. ic4h10+ch3o2<=>ic4h9+ch3o2h 2.079e+000 3.970 18280.0 !ref:scott and walker c&f 129(4) 365--377 2002 (*1.5) ic4h10+c2h5o2<=>ic4h9+c2h5o2h 2.550e+013 0.000 20460.0 !ref:analogy to c2h6+ho2 ic4h10+ch3co3<=>ic4h9+ch3co3h 2.550e+013 0.000 20460.0 ic4h10+nc3h7o2<=>ic4h9+nc3h7o2h 2.550e+013 0.000 20460.0 ic4h10+ic3h7o2<=>ic4h9+ic3h7o2h 2.550e+013 0.000 20460.0 ic4h10+ic4h9o2<=>ic4h9+ic4h9o2h 2.550e+013 0.000 20460.0 ic4h10+tc4h9o2<=>ic4h9+tc4h9o2h 2.550e+013 0.000 20460.0 !ref:analogy with rh+ro2 --> r+ro2h ic4h10+o2cho<=>ic4h9+ho2cho 2.520e+013 0.000 20440.0 ic4h10+o2cho<=>tc4h9+ho2cho 2.800e+012 0.000 16010.0 !ref:westbrook estimate ic4h10+sc4h9o2<=>ic4h9+sc4h9o2h 2.250e+013 0.000 20460.0 !ref:walker, r. w., 22nd symposium (international) on combustion seattle, august, 1988 ic4h10+sc4h9o2<=>tc4h9+sc4h9o2h 2.800e+012 0.000 16000.0 !ref:westbrook estimate ic4h10+pc4h9o2<=>ic4h9+pc4h9o2h 2.250e+013 0.000 20460.0 !ref:walker, r. w., 22nd symposium (international) on combustion seattle, august, 1988 ic4h10+pc4h9o2<=>tc4h9+pc4h9o2h 2.800e+012 0.000 16000.0 !ref:based on (scaled as per carstensen !ref:j. aguilera-iparraguirre et al. j phys chem a (2008) 112(30): 7047-7054. ic4h10+ch3o2<=>tc4h9+ch3o2h 1.366e+002 3.120 13190.0 !ref:walker, r. w., 22nd symposium (international) on combustion seattle, august, 1988 ic4h10+c2h5o2<=>tc4h9+c2h5o2h 2.800e+012 0.000 16000.0 ic4h10+ch3co3<=>tc4h9+ch3co3h 2.800e+012 0.000 16000.0 ic4h10+nc3h7o2<=>tc4h9+nc3h7o2h 2.800e+012 0.000 16000.0 ic4h10+ic3h7o2<=>tc4h9+ic3h7o2h 2.800e+012 0.000 16000.0 ic4h10+ic4h9o2<=>tc4h9+ic4h9o2h 2.800e+012 0.000 16000.0 ic4h10+tc4h9o2<=>tc4h9+tc4h9o2h 2.800e+012 0.000 16000.0 !ref:westbrook and pitz estimate (1983) ic4h10+ic4h9<=>tc4h9+ic4h10 2.500e+010 0.000 7900.0 !ref:estimate ic4h9+ho2<=>ic4h9o+oh 7.000e+012 0.000 -1000.0 tc4h9+ho2<=>tc4h9o+oh 7.000e+012 0.000 -1000.0 ch3o2+ic4h9<=>ch3o+ic4h9o 7.000e+012 0.000 -1000.0 ch3o2+tc4h9<=>ch3o+tc4h9o 7.000e+012 0.000 -1000.0 !ref: ic4h9<=>tc4h9 3.560e+010 0.880 34600.0 !ref:curran int j chem kinet 38:250ñ275, 2006 ic4h8+h<=>ic4h9 6.250e+011 0.510 2620.0 c3h6+ch3<=>ic4h9 1.890e+003 2.670 6850.0 h+ic4h8<=>tc4h9 1.060e+012 0.510 1230.0 !ref: tc4h9+o2<=>ic4h8+ho2 8.370e-001 3.590 11960.0 ic4h9+o2<=>ic4h8+ho2 1.070e+000 3.710 9322.0 nc3h7o2+ic4h9<=>nc3h7o+ic4h9o 7.000e+012 0.000 -1000.0 nc3h7o2+tc4h9<=>nc3h7o+tc4h9o 7.000e+012 0.000 -1000.0 nc3h7o2+ic4h7<=>nc3h7o+ic4h7o 7.000e+012 0.000 -1000.0 sc4h9o2+ic4h9<=>sc4h9o+ic4h9o 7.000e+012 0.000 -1000.0 sc4h9o2+tc4h9<=>sc4h9o+tc4h9o 7.000e+012 0.000 -1000.0 pc4h9o2+ic4h9<=>pc4h9o+ic4h9o 7.000e+012 0.000 -1000.0 pc4h9o2+tc4h9<=>pc4h9o+tc4h9o 7.000e+012 0.000 -1000.0 pc4h9o2+ic4h7<=>pc4h9o+ic4h7o 7.000e+012 0.000 -1000.0 sc4h9o2+ic4h7<=>sc4h9o+ic4h7o 7.000e+012 0.000 -1000.0 !ref: ic4h9+o2<=>ic4h9o2 2.260e+012 0.000 0.0 tc4h9+o2<=>tc4h9o2 1.410e+013 0.000 0.0 !ref:walker, r. w., 22nd symposium (international) on combustion, seattle, august, 1988. ic4h9o2+c4h10<=>ic4h9o2h+sc4h9 1.120e+013 0.000 17700.0 tc4h9o2+c4h10<=>tc4h9o2h+sc4h9 1.120e+013 0.000 17700.0 !ref:westbrook estimate ic4h9o2+c4h10<=>ic4h9o2h+pc4h9 1.700e+013 0.000 20460.0 tc4h9o2+c4h10<=>tc4h9o2h+pc4h9 1.700e+013 0.000 20460.0 !ref:estimate ic3h7o2+ic4h9<=>ic3h7o+ic4h9o 7.000e+012 0.000 -1000.0 ic3h7o2+tc4h9<=>ic3h7o+tc4h9o 7.000e+012 0.000 -1000.0 ic3h7o2+ic4h7<=>ic3h7o+ic4h7o 7.000e+012 0.000 -1000.0 !ref:analogy to c3h6+ho2. ic4h9o2+c3h6<=>ic4h9o2h+c3h5-a 3.240e+011 0.000 14900.0 tc4h9o2+c3h6<=>tc4h9o2h+c3h5-a 3.240e+011 0.000 14900.0 !ref:westbrook estimate ic4h9o2+ic4h8<=>ic4h9o2h+ic4h7 1.400e+012 0.000 14900.0 tc4h9o2+ic4h8<=>tc4h9o2h+ic4h7 1.400e+012 0.000 14900.0 pc4h9o2+ic4h8<=>pc4h9o2h+ic4h7 1.400e+012 0.000 14900.0 sc4h9o2+ic4h8<=>sc4h9o2h+ic4h7 1.400e+012 0.000 14900.0 ic3h7o2+ic4h8<=>ic3h7o2h+ic4h7 1.400e+012 0.000 14900.0 nc3h7o2+ic4h8<=>nc3h7o2h+ic4h7 1.400e+012 0.000 14900.0 ic4h9o2+c4h8-1<=>ic4h9o2h+c4h71-3 1.400e+012 0.000 14900.0 tc4h9o2+c4h8-1<=>tc4h9o2h+c4h71-3 1.400e+012 0.000 14900.0 ic4h9o2+c4h8-2<=>ic4h9o2h+c4h71-3 1.400e+012 0.000 14900.0 tc4h9o2+c4h8-2<=>tc4h9o2h+c4h71-3 1.400e+012 0.000 14900.0 cc4h8o+oh=>ch2o+c3h5-a+h2o 5.000e+012 0.000 0.0 cc4h8o+h=>ch2o+c3h5-a+h2 3.510e+007 2.000 5000.0 cc4h8o+o=>ch2o+c3h5-a+oh 1.124e+014 0.000 5200.0 cc4h8o+ho2=>ch2o+c3h5-a+h2o2 1.000e+013 0.000 15000.0 cc4h8o+ch3o2=>ch2o+c3h5-a+ch3o2h 1.000e+013 0.000 19000.0 cc4h8o+ch3=>ch2o+c3h5-a+ch4 2.000e+011 0.000 10000.0 !ref:pitz estimate c2h4+tc4h9o2<=>c2h3+tc4h9o2h 8.590e+000 3.754 27132.0 !ref:westbrook estimate tc4h9o2+ch4<=>tc4h9o2h+ch3 1.130e+013 0.000 20460.0 !ref:tsang & hampson, methane, j. phys. chem. ref. data, vol 15, 1986 h2+tc4h9o2<=>h+tc4h9o2h 3.010e+013 0.000 26030.0 !ref:westbrook estimate tc4h9o2+c2h6<=>tc4h9o2h+c2h5 1.700e+013 0.000 20460.0 tc4h9o2+c3h8<=>tc4h9o2h+ic3h7 2.000e+012 0.000 17000.0 tc4h9o2+c3h8<=>tc4h9o2h+nc3h7 1.700e+013 0.000 20460.0 tc4h9o2+ch3oh<=>tc4h9o2h+ch2oh 6.300e+012 0.000 19360.0 tc4h9o2+c2h5oh<=>tc4h9o2h+pc2h4oh 6.300e+012 0.000 19360.0 tc4h9o2+c2h5oh<=>tc4h9o2h+sc2h4oh 4.200e+012 0.000 15000.0 !ref:half of ch2o+ho2 ic4h9o2+ch3cho<=>ic4h9o2h+ch3co 2.800e+012 0.000 13600.0 tc4h9o2+ch3cho<=>tc4h9o2h+ch3co 2.800e+012 0.000 13600.0 ic4h9o2+c2h3cho<=>ic4h9o2h+c2h3co 2.800e+012 0.000 13600.0 tc4h9o2+c2h3cho<=>tc4h9o2h+c2h3co 2.800e+012 0.000 13600.0 ic4h9o2+c2h5cho<=>ic4h9o2h+c2h5co 2.800e+012 0.000 13600.0 tc4h9o2+c2h5cho<=>tc4h9o2h+c2h5co 2.800e+012 0.000 13600.0 !ref:estimate? ic4h9o2+ho2<=>ic4h9o2h+o2 1.750e+010 0.000 -3275.0 tc4h9o2+ho2<=>tc4h9o2h+o2 1.750e+010 0.000 -3275.0 !ref:westbrook estimate ic4h9o2+h2o2<=>ic4h9o2h+ho2 2.400e+012 0.000 10000.0 tc4h9o2+h2o2<=>tc4h9o2h+ho2 2.400e+012 0.000 10000.0 ic4h9o2+ch2o<=>ic4h9o2h+hco 1.300e+011 0.000 9000.0 tc4h9o2+ch2o<=>tc4h9o2h+hco 1.300e+011 0.000 9000.0 !ref: ic4h9o2+ch3o2=>ic4h9o+ch3o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+ch3o2=>tc4h9o+ch3o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+c2h5o2=>ic4h9o+c2h5o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+c2h5o2=>tc4h9o+c2h5o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+ch3co3=>ic4h9o+ch3co2+o2 1.400e+016 -1.610 1860.0 tc4h9o2+ch3co3=>tc4h9o+ch3co2+o2 1.400e+016 -1.610 1860.0 ic4h9o2+ic4h9o2=>o2+ic4h9o+ic4h9o 1.400e+016 -1.610 1860.0 ic4h9o2+tc4h9o2=>ic4h9o+tc4h9o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+tc4h9o2=>o2+tc4h9o+tc4h9o 1.400e+016 -1.610 1860.0 ic4h9o2+pc4h9o2=>ic4h9o+pc4h9o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+pc4h9o2=>tc4h9o+pc4h9o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+sc4h9o2=>ic4h9o+sc4h9o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+sc4h9o2=>tc4h9o+sc4h9o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+nc3h7o2=>ic4h9o+nc3h7o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+nc3h7o2=>tc4h9o+nc3h7o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+ic3h7o2=>ic4h9o+ic3h7o+o2 1.400e+016 -1.610 1860.0 tc4h9o2+ic3h7o2=>tc4h9o+ic3h7o+o2 1.400e+016 -1.610 1860.0 ic4h9o2+ho2=>ic4h9o+oh+o2 1.400e+016 -1.610 1860.0 tc4h9o2+ho2=>tc4h9o+oh+o2 1.400e+016 -1.610 1860.0 !ref:estimate ic4h9o2+ch3<=>ic4h9o+ch3o 7.000e+012 0.000 -1000.0 ic4h9o2+c2h5<=>ic4h9o+c2h5o 7.000e+012 0.000 -1000.0 ic4h9o2+ic3h7<=>ic4h9o+ic3h7o 7.000e+012 0.000 -1000.0 ic4h9o2+nc3h7<=>ic4h9o+nc3h7o 7.000e+012 0.000 -1000.0 ic4h9o2+pc4h9<=>ic4h9o+pc4h9o 7.000e+012 0.000 -1000.0 ic4h9o2+sc4h9<=>ic4h9o+sc4h9o 7.000e+012 0.000 -1000.0 ic4h9o2+ic4h9<=>ic4h9o+ic4h9o 7.000e+012 0.000 -1000.0 ic4h9o2+tc4h9<=>ic4h9o+tc4h9o 7.000e+012 0.000 -1000.0 ic4h9o2+c3h5-a<=>ic4h9o+c3h5o 7.000e+012 0.000 -1000.0 ic4h9o2+c4h71-3<=>ic4h9o+c4h7o 7.000e+012 0.000 -1000.0 ic4h9o2+ic4h7<=>ic4h9o+ic4h7o 7.000e+012 0.000 -1000.0 tc4h9o2+ch3<=>tc4h9o+ch3o 7.000e+012 0.000 -1000.0 tc4h9o2+c2h5<=>tc4h9o+c2h5o 7.000e+012 0.000 -1000.0 tc4h9o2+ic3h7<=>tc4h9o+ic3h7o 7.000e+012 0.000 -1000.0 tc4h9o2+nc3h7<=>tc4h9o+nc3h7o 7.000e+012 0.000 -1000.0 tc4h9o2+pc4h9<=>tc4h9o+pc4h9o 7.000e+012 0.000 -1000.0 tc4h9o2+sc4h9<=>tc4h9o+sc4h9o 7.000e+012 0.000 -1000.0 tc4h9o2+ic4h9<=>tc4h9o+ic4h9o 7.000e+012 0.000 -1000.0 tc4h9o2+tc4h9<=>tc4h9o+tc4h9o 7.000e+012 0.000 -1000.0 tc4h9o2+c3h5-a<=>tc4h9o+c3h5o 7.000e+012 0.000 -1000.0 tc4h9o2+c4h71-3<=>tc4h9o+c4h7o 7.000e+012 0.000 -1000.0 tc4h9o2+ic4h7<=>tc4h9o+ic4h7o 7.000e+012 0.000 -1000.0 !ref:westbrook estimate ic4h9o2+c2h4<=>ic4h9o2h+c2h3 2.000e+011 0.000 6000.0 ic4h9o2+ch4<=>ic4h9o2h+ch3 1.130e+013 0.000 20460.0 !ref:tsang & hampson, methane, j. phys. chem. ref. data, vol 15, 1986 h2+ic4h9o2<=>h+ic4h9o2h 3.010e+013 0.000 26030.0 !ref:westbrook estimate ic4h9o2+c2h6<=>ic4h9o2h+c2h5 1.700e+013 0.000 20460.0 ic4h9o2+c3h8<=>ic4h9o2h+ic3h7 2.000e+012 0.000 17000.0 ic4h9o2+c3h8<=>ic4h9o2h+nc3h7 1.700e+013 0.000 20460.0 ic4h9o2+ch3oh<=>ic4h9o2h+ch2oh 6.300e+012 0.000 19360.0 ic4h9o2+c2h5oh<=>ic4h9o2h+pc2h4oh 6.300e+012 0.000 19360.0 ic4h9o2+c2h5oh<=>ic4h9o2h+sc2h4oh 4.200e+012 0.000 15000.0 !ref: ic4h9o2h<=>ic4h9o+oh 1.500e+016 0.000 42500.0 tc4h9o2h<=>tc4h9o+oh 5.950e+015 0.000 42540.0 !ref:analogy ch3o+x --> ch2o+hx tsang/ hampson 86 ic4h9o+ho2<=>ic3h7cho+h2o2 1.000e+012 0.000 0.0 ic4h9o+oh<=>ic3h7cho+h2o 1.810e+013 0.000 0.0 ic4h9o+ch3<=>ic3h7cho+ch4 2.400e+013 0.000 0.0 ic4h9o+o<=>ic3h7cho+oh 6.000e+012 0.000 0.0 ic4h9o+h<=>ic3h7cho+h2 1.990e+013 0.000 0.0 !ref:curran inc. int j chem kinet 38: 250ñ275, 2006 ic3h7cho+h<=>ic4h9o 1.000e+012 0.000 5860.0 ch2o+ic3h7<=>ic4h9o 5.000e+010 0.000 2330.0 ch3coch3+ch3<=>tc4h9o 1.500e+011 0.000 11900.0 !ref:!zabarnick, s. and heicklen, j., ijck, 17, 503 (1985). ic4h9o+o2<=>ic3h7cho+ho2 1.930e+011 0.000 1660.0 !ref:pitz estimate tc4h9o+o2<=>ic4h8o+ho2 8.100e+011 0.000 4700.0 !ref:flowers, m.c.; parker, r.m. intl. j. chem. kinet. 443-452, 1971. !ref: x 2.0 ic4h8o<=>ic3h7cho 4.180e+013 0.000 52720.0 !ref: ic4h8o+oh<=>ic3h6cho+h2o 1.250e+012 0.000 0.0 ic4h8o+h<=>ic3h6cho+h2 1.250e+012 0.000 0.0 ic4h8o+ho2<=>ic3h6cho+h2o2 2.500e+012 0.000 15000.0 ic4h8o+ch3o2<=>ic3h6cho+ch3o2h 2.500e+012 0.000 19000.0 ic4h8o+ch3<=>ic3h6cho+ch4 5.000e+010 0.000 10000.0 ic4h8o+o<=>ic3h6cho+oh 1.250e+012 0.000 0.0 !ref:analogy with c3h5-a+x --> products. literature values tc3h6cho+h<=>ic3h7cho 2.000e+014 0.000 0.0 !ref:tsang j. phys. chem. ref. data 17, 887 (1988) ic3h7+hco<=>ic3h7cho 1.810e+013 0.000 0.0 !ref: ic3h7cho+ho2<=>ic3h7co+h2o2 3.000e+012 0.000 11920.0 !ref:baldwin, r.r.; walker, r.w. !ref:symp. intl. comb. proc. 1979, 17, 525. ic3h7cho+ho2<=>tc3h6cho+h2o2 8.000e+010 0.000 11920.0 !ref:birrell, r.n.; trotman-dickenson, a.f. j. chem. soc. 1960, 2059 ic3h7cho+ch3<=>ic3h7co+ch4 3.980e+012 0.000 8700.0 !ref:singleton, d.l. et al. can. j. chem. 1977, 55, 3321. ic3h7cho+o<=>ic3h7co+oh 7.180e+012 0.000 1389.0 !ref:!baldwin, r.r. et al. j. chem. soc. far. trans. 1979, 75, 1433 ic3h7cho+o2<=>ic3h7co+ho2 4.000e+013 0.000 37600.0 !ref:semmes et al. intl. j. chem. kinet. 1985, 17, 303. ic3h7cho+oh<=>ic3h7co+h2o 2.690e+010 0.760 -340.0 ic3h7cho+oh<=>tc3h6cho+h2o 1.684e+012 0.000 -781.0 !ref: curran estimate ic3h7cho+h<=>ic3h7co+h2 2.600e+012 0.000 2600.0 ic3h7cho+oh<=>ic3h6cho+h2o 3.120e+006 2.000 -298.0 ic3h7cho+ho2<=>ic3h6cho+h2o2 2.740e+004 2.550 15500.0 ic3h7cho+ch3o2<=>ic3h6cho+ch3o2h 4.760e+004 2.550 16490.0 !ref:naroznik, m; niedzielski, j. j. photochem. 1986, 32, 281 ic3h7+co<=>ic3h7co 1.500e+011 0.000 4810.0 !ref:curran estimate c3h6+hco<=>ic3h6cho 1.000e+011 0.000 7800.0 c2h3cho+ch3<=>ic3h6cho 1.000e+011 0.000 7800.0 !ref: !ic4h8+oh<=>ic4h8oh 9.930e+011 0.000 -960.0 !mani removed since in butanol submech !ic4h8oh+o2<=>io2c4h8oh 1.200e+011 0.000 -1100.0 !mani removed since in butanol submech !io2c4h8oh=>ch3coch3+ch2o+oh 1.250e+010 0.000 18900.0 !mani removed since in butanol submech ic4h9o2<=>ic4h8o2h-i 7.500e+010 0.000 24400.0 tc4h9o2<=>tc4h8o2h-i 9.000e+011 0.000 34500.0 ic4h9o2<=>ic4h8o2h-t 1.000e+011 0.000 29200.0 ic4h9o2<=>ic4h8+ho2 2.265e+035 -7.220 39490.0 tc4h9o2<=>ic4h8+ho2 7.612e+042 -9.410 41490.0 !ref: ic4h8o2h-i+o2<=>ic4h8ooh-io2 2.260e+012 0.000 0.0 tc4h8o2h-i+o2<=>tc4h8ooh-io2 2.260e+012 0.000 0.0 ic4h8o2h-t+o2<=>ic4h8ooh-to2 1.410e+013 0.000 0.0 !ref: ic4h8ooh-io2<=>ic4ketii+oh 5.000e+010 0.000 21400.0 ic4h8ooh-to2<=>ic4ketit+oh 4.000e+011 0.000 31500.0 tc4h8ooh-io2<=>tic4h7q2-i 7.500e+010 0.000 24400.0 !ref:curran estimate ic4h7ooh+ho2<=>tic4h7q2-i 1.000e+011 0.000 10600.0 !ref: ic4h8ooh-io2<=>iic4h7q2-i 3.750e+010 0.000 24400.0 ic4h8ooh-io2<=>iic4h7q2-t 1.000e+011 0.000 29200.0 ic4h8ooh-to2<=>tic4h7q2-i 6.000e+011 0.000 34500.0 !ref:curran estimate ac3h5ooh+ch2o2h<=>iic4h7q2-i 8.500e+010 0.000 10600.0 ic4h7ooh+ho2<=>iic4h7q2-t 1.000e+011 0.000 7800.0 ch2o2h<=>ch2o+oh 9.000e+014 0.000 1500.0 ic4ketii=>ch2o+c2h5co+oh 1.500e+016 0.000 42000.0 ic4ketit=>ch3coch3+hco+oh 9.500e+015 0.000 42540.0 !ref: ic4h8+ho2<=>tc4h8o2h-i 3.970e+011 0.000 12620.0 ic4h8+ho2<=>ic4h8o2h-t 3.970e+011 0.000 12620.0 !ref:green 2003 ic4h8o2h-i<=>cc4h8o+oh 4.470e+011 0.000 21900.0 ic4h8o2h-t<=>ic4h8o+oh 3.090e+012 0.000 13400.0 tc4h8o2h-i<=>ic4h8o+oh 3.980e+012 0.000 17000.0 !ref: ic4h8o2h-i=>oh+ch2o+c3h6 8.451e+015 -0.680 29170.0 ic4h8<=>c3h5-t+ch3 1.920e+066 -14.220 128100.0 ic4h8<=>ic4h7+h 3.070e+055 -11.490 114300.0 ic4h8+h<=>c3h6+ch3 5.680e+033 -5.720 20000.0 !ref:analogy with tsang '92: c3h6+r<=>products ic4h8+h<=>ic4h7+h2 3.400e+005 2.500 2492.0 !ref:analogy with tsang '91: c3h6+r<=>products ic4h8+o=>ch2co+ch3+ch3 3.330e+007 1.760 76.0 !ref: ic4h8+o=>ic3h6co+h+h 1.660e+007 1.760 76.0 !ref:analogy with tsang '91: c3h6+r<=>products ic4h8+o<=>ic4h7+oh 1.206e+011 0.700 7633.0 !ref: ic4h8+ch3<=>ic4h7+ch4 4.420e+000 3.500 5675.0 ic4h8+ho2<=>ic4h7+h2o2 1.928e+004 2.600 13910.0 !ref:analogy with rh+ro2 --> r+ro2h ic4h8+o2cho<=>ic4h7+ho2cho 1.928e+004 2.600 13910.0 !ref: ic4h8+o2<=>ic4h7+ho2 6.000e+012 0.000 39900.0 !ref:westbrook and pitz estimate 1983 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 !ref: ic4h8+ch3o2<=>ic4h7+ch3o2h 1.928e+004 2.600 13910.0 !ref:baldwin, r. r., dean, c. e., and walker, r. w., jcs faraday 2, 82, 1445 (1986) ic4h8+ho2<=>ic4h8o+oh 1.290e+012 0.000 13340.0 !ref:anology with bozzelli c3h5-a+o2 @ 10 atm ic4h7+o2<=>ic3h5cho+oh 2.470e+013 -0.450 23020.0 ic4h7+o2<=>ch3coch2+ch2o 7.140e+015 -1.210 21050.0 ic4h7+o2=>c3h4-a+ch2o+oh 7.290e+029 -5.710 21450.0 !ref: ic4h7+o<=>ic3h5cho+h 6.030e+013 0.000 0.0 ic4h7<=>c3h4-a+ch3 1.230e+047 -9.740 74260.0 ch3o2+ic4h7<=>ch3o+ic4h7o 7.000e+012 0.000 -1000.0 ic4h7+ho2<=>ic4h7o+oh 7.000e+012 0.000 -1000.0 c3h5-t+ch2o<=>ic4h7o 1.000e+011 0.000 12600.0 !ref:ea<=>8.6+7 (ring strain+eabs of primary h by ro) ic4h7o<=>ic4h6oh 1.391e+011 0.000 15600.0 ic4h7o<=>ic3h5cho+h 5.000e+013 0.000 29100.0 !ref:analogy c3h5-a+x --> products ic4h6oh+h2<=>ic4h7oh+h 2.160e+004 2.380 18990.0 !ref: ic4h7oh+o2<=>ic4h6oh+ho2 6.000e+013 0.000 39900.0 !ref:rate constant analogy to c3h5-a+ch2o (x 5) ic4h6oh+ch2o<=>ic4h7oh+hco 6.300e+008 1.900 18190.0 !ref:curran estimate ic4h6oh+ic4h8<=>ic4h7oh+ic4h7 4.700e+002 3.300 19840.0 ic4h6oh+h<=>ic4h7oh 1.000e+014 0.000 0.0 ic4h6oh+h2o2<=>ic4h7oh+ho2 7.830e+005 2.050 13580.0 c3h4-a+ch2oh<=>ic4h6oh 1.000e+011 0.000 9200.0 !ref:from baulch et al. j. phys. chem. ref. data, 21, 411--429, 1992 ic4h7o+o2<=>ic3h5cho+ho2 3.000e+010 0.000 1649.0 !ref:tsang & hampson, methane, j. phys. chem. ref. data, vol 15, 1986 !ref:analogy ch3o+x --> ch2o+hx ic4h7o+ho2<=>ic3h5cho+h2o2 3.000e+011 0.000 0.0 ic4h7o+ch3<=>ic3h5cho+ch4 2.400e+013 0.000 0.0 ic4h7o+o<=>ic3h5cho+oh 6.000e+012 0.000 0.0 ic4h7o+oh<=>ic3h5cho+h2o 1.810e+013 0.000 0.0 ic4h7o+h<=>ic3h5cho+h2 1.990e+013 0.000 0.0 !ref:curran estimate ic3h5cho+oh<=>ic3h5co+h2o 2.690e+010 0.760 -340.0 !ref:analogous to isobuteraldehyde+x ic3h5cho+ho2<=>ic3h5co+h2o2 1.000e+012 0.000 11920.0 ic3h5cho+ch3<=>ic3h5co+ch4 3.980e+012 0.000 8700.0 ic3h5cho+o<=>ic3h5co+oh 7.180e+012 0.000 1389.0 !ref: ic3h5cho+o2<=>ic3h5co+ho2 2.000e+013 0.000 40700.0 !ref:analogous to isobuteraldehyde+x ic3h5cho+h<=>ic3h5co+h2 2.600e+012 0.000 2600.0 ic3h5co<=>c3h5-t+co 1.278e+020 -1.890 34460.0 !ref:analogy with c3h5-a+ch3 --> 1-c4h8 tsang 91 (propene). tc3h6ocho+oh<=>tc3h6cho+ho2 2.018e+017 -1.200 21010.0 !ref:curran and gaffuri, 1995. tc3h6ocho<=>ch3coch3+hco 3.980e+013 0.000 9700.0 !ref: ic3h5cho+h<=>tc3h6cho 1.300e+013 0.000 1200.0 ic3h6co+h<=>tc3h6cho 1.300e+013 0.000 4800.0 !ref:analogy with c3h5-a+x --> products. literature values tc3h6cho+h2<=>ic3h7cho+h 2.160e+005 2.380 18990.0 ic4h7o+oh<=>ic4h7ooh 1.000e+011 0.000 0.0 ic4h7o+h<=>ic4h7oh 4.000e+013 0.000 0.0 !ref:analogy with ic4h9 --> ic4h8+h ic4h7oh+h<=>ic4h8oh 1.000e+013 0.000 1200.0 !ref:analogy with hco+h2 --> ch2o+h !ref:(tsang/ hampson 86) x 5 ic4h7o+h2<=>ic4h7oh+h 9.050e+006 2.000 17830.0 !ref:curran estimate ic4h7+oh<=>ic4h7oh 3.000e+013 0.000 0.0 ic4h7oh+hco<=>ic4h7o+ch2o 3.020e+011 0.000 18160.0 !ref:analogy with c3h5-a+x --> products. literature values tc3h6cho+ch2o<=>ic3h7cho+hco 2.520e+008 1.900 18190.0 tc3h6cho+ic4h8<=>ic3h7cho+ic4h7 4.700e+002 3.300 19840.0 !ref:analogy to 1c4h8+oh ic3h6co+oh<=>ic3h7+co2 1.730e+012 0.000 -1010.0 !ref:curran estimate tc3h6cho+oh<=>tc3h6ohcho 5.000e+013 0.000 0.0 !ref:!tsang, w. j. phys. chem. ref. data 17, 887 (1988) tc3h6oh+hco<=>tc3h6ohcho 1.810e+013 0.000 0.0 !ref:analogy with ch3choh --> ch3cho+h. !ref:natarajan & bhaskaran symp. intl. shock 13 ch3coch3+h<=>tc3h6oh 8.000e+012 0.000 9500.0 !ref:based on ic4h8+h<=>ic4h9 ic3h5oh+h<=>tc3h6oh 6.250e+011 0.510 4020.0 !ref:reverse by analogy hco+oh --> products c3h5-t+oh<=>ic3h5oh 5.000e+013 0.000 0.0 !ref: 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 !ref:reverse analogy ic4h8+ch3 --> neoc5h11. !ref:slagle et al. j. phys. chem. 1991, 95 ic3h5cho+ho2<=>ic3h5o2hcho 2.230e+011 0.000 10600.0 !ref: tc3h6o2hco=>ch3coch3+co+oh 4.244e+018 -1.430 4800.0 ! !mani remove following reaction and put in propanol sub-mech mech !ref:!miyoshi, a; matsui, h; washida, n.; j. phys. chem. 1990, 94, 3016 !tc3h6oh+o2<=>ch3coch3+ho2 2.230e+013 0.000 0.0 !ref:curran estimate ic3h6co+oh<=>tc3h6oh+co 2.000e+012 0.000 -1010.0 !ref:!lohdi, z.h.; walker, r.w.; j. chem. soc. farad. 1991 87, 2361 (c3h5-a+ho2) (x 0.5) tc3h6cho+ho2<=>ic3h7cho+o2 3.675e+012 0.000 1310.0 !ref:curran estimate tc3h6cho+ch3<=>ic3h5cho+ch4 3.010e+012 -0.320 -131.0 !ref:reverse addn. across double bond. forward from thermrxn. curran 95 tc4h8cho<=>ic3h5cho+ch3 1.000e+013 0.000 26290.0 tc4h8cho<=>ic4h8+hco 8.520e+012 0.000 20090.0 !ref:curran estimate 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 !ref:pitz estimate ic4h7o+ic4h8<=>ic4h7oh+ic4h7 2.700e+011 0.000 4000.0 !ref: ic4h6oh+ho2=>ch2cch2oh+ch2o+oh 1.446e+013 0.000 0.0 !ref:curran estimate 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 !ref:curran estimate 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 ! End AramcoMech 1.3 ! !Begin propanols mech ! propanol and iso-propanol sub mechanism nc3h7oh(+m)<=>c3h6+h2o(+m) 3.520e+13 0.000 6.726e+04 low / 1.9880e+81 -1.8590e+01 7.8190e+04 / troe / 1.3000e-01 1.0000e+00 8.9380e+09 9.3300e+09 / !troe fall-off reaction nc3h7oh(+m)<=>ch3+pc2h4oh(+m) 8.806e+23 -2.119 8.982e+04 low / 2.2040e+64 -1.3390e+01 9.5330e+04 / troe / 3.0700e-01 1.1098e+03 9.3300e+09 9.3300e+09 / !troe fall-off reaction nc3h7oh(+m)<=>c2h5+ch2oh(+m) 1.7280e+026 -2.720 8.6207e+04 low /1.6771e+089 -20.364 9.9453e+04 / troe /5.5845e-03 3.5820e+02 4.9325e+07 2.4761e+03 / nc3h7oh(+m)<=>nc3h7+oh(+m) 5.257e+20 -1.339 9.463e+04 low / 8.9200e+57 -1.1780e+01 9.9410e+04 / troe / 3.5500e-01 9.4195e+02 9.9200e+09 9.9200e+09 / !troe fall-off reaction ! nc3h7oh<=>c3h6oh-3+h 1.837e+17 -0.356 1.012e+05 nc3h7oh<=>c3h6oh-2+h 3.520e+18 -0.728 1.004e+05 nc3h7oh<=>c3h6oh-1+h 1.778e+16 -0.173 9.531e+04 nc3h7oh<=>nc3h7o+h 7.029e+14 0.074 1.049e+05 ! nc3h7oh+o2<=>c3h6oh-3+ho2 3.000e+13 0.000 5.229e+04 nc3h7oh+o2<=>c3h6oh-2+ho2 2.440e+12 0.220 4.976e+04 nc3h7oh+o2<=>c3h6oh-1+ho2 2.000e+13 0.000 4.946e+04 nc3h7oh+o2<=>nc3h7o+ho2 1.000e+13 0.000 4.820e+04 ! nc3h7oh+h<=>c3h6oh-3+h2 6.660e+05 2.540 6.756e+03 nc3h7oh+h<=>c3h6oh-2+h2 1.113e+05 2.400 2.010e+03 nc3h7oh+h<=>c3h6oh-1+h2 1.790e+05 2.530 3.420e+03 nc3h7oh+h<=>nc3h7o+h2 5.360e+04 2.530 4.405e+03 ! nc3h7oh+oh<=>c3h6oh-3+h2o 5.280E+09 0.970 1.586e+03 nc3h7oh+oh<=>c3h6oh-2+h2o 1.540e+00 3.700 -3.736e+03 nc3h7oh+oh<=>c3h6oh-1+h2o 3.610e+03 2.890 -2.291e+03 nc3h7oh+oh<=>nc3h7o+h2o 5.880e+02 2.820 -5.850e+02 ! nc3h7oh+o<=>c3h6oh-3+oh 9.810e+05 2.430 4.750e+03 nc3h7oh+o<=>c3h6oh-2+oh 1.440e+05 2.610 3.029e+03 nc3h7oh+o<=>c3h6oh-1+oh 1.450e+05 2.470 8.760e+02 nc3h7oh+o<=>nc3h7o+oh 1.580e+07 2.000 4.448e+03 ! nc3h7oh+ho2<=>c3h6oh-3+h2o2 8.800E-02 4.310 1.727e+04 nc3h7oh+ho2<=>c3h6oh-2+h2o2 7.510E-03 4.520 1.471e+04 nc3h7oh+ho2<=>c3h6oh-1+h2o2 3.50E-05 5.260 8.268e+03 nc3h7oh+ho2<=>nc3h7o+h2o2 2.500e+12 0.000 2.400e+04 ! nc3h7oh+ch3o2<=>c3h6oh-3+ch3o2h 2.380e+04 2.550 1.649e+04 nc3h7oh+ch3o2<=>c3h6oh-2+ch3o2h 1.560e+03 2.810 1.428e+04 nc3h7oh+ch3o2<=>c3h6oh-1+ch3o2h 6.000e+12 0.000 1.600e+04 nc3h7oh+ch3o2<=>nc3h7o+ch3o2h 2.500e+12 0.000 2.400e+04 ! nc3h7oh+ch3<=>c3h6oh-3+ch4 4.530e-01 3.650 7.154e+03 nc3h7oh+ch3<=>c3h6oh-2+ch4 8.020e+00 3.230 6.461e+03 nc3h7oh+ch3<=>c3h6oh-1+ch4 1.993e+01 3.370 7.634e+03 nc3h7oh+ch3<=>nc3h7o+ch4 2.040e+00 3.570 7.721e+03 ! nc3h7oh+c2h5<=>c3h6oh-3+c2h6 4.620e-01 3.650 9.142e+03 nc3h7oh+c2h5<=>c3h6oh-2+c2h6 7.660e+00 3.110 1.221e+04 nc3h7oh+c2h5<=>c3h6oh-1+c2h6 2.000e+11 0.000 1.100e+04 nc3h7oh+c2h5<=>nc3h7o+c2h6 1.000e+11 0.000 9.200e+03 ! nc3h7oh+hco<=>c3h6oh-3+ch2o 1.020e+05 2.500 1.844e+04 nc3h7oh+hco<=>c3h6oh-2+ch2o 5.160e+05 2.250 1.676e+04 nc3h7oh+hco<=>c3h6oh-1+ch2o 1.000e+07 1.900 1.700e+04 nc3h7oh+hco<=>nc3h7o+ch2o 3.400e+04 2.500 1.350e+04 ! nc3h7oh+ch2oh<=>c3h6oh-3+ch3oh 1.010e+02 2.950 1.397e+04 nc3h7oh+ch2oh<=>c3h6oh-2+ch3oh 1.530e+01 3.110 1.221e+04 nc3h7oh+ch2oh<=>c3h6oh-1+ch3oh 6.000e+01 2.950 1.200e+04 nc3h7oh+ch2oh<=>nc3h7o+ch3oh 1.200e+02 2.760 1.080e+04 ! nc3h7oh+ch3o<=>c3h6oh-3+ch3oh 2.170e+11 0.000 6.458e+03 nc3h7oh+ch3o<=>c3h6oh-2+ch3oh 3.020e+00 0.180 4.703e+03 nc3h7oh+ch3o<=>c3h6oh-1+ch3oh 1.500e+11 0.000 4.500e+03 nc3h7oh+ch3o<=>nc3h7o+ch3oh 2.300e+10 0.000 2.900e+03 ! !! !! Class 3 for propenols !********** propanol radical reactions********* c3h6+oh<=>ic3h6oh 9.93e+11 0.00 -9.60e+02 !ref henry oh addition to 1c4h8 c2h3oh+ch3<=>ic3h6oh 1.89e+03 2.67 6.85e+03 !ref ch3 addition to c3h6 to produce ic4h9 ic3h5oh+h<=>ic3h6oh 6.25e+11 0.51 2.62e+03 !ref h addition to ic4h8 to produce ic4h9 ! !c3h6oh-1 c2h5cho+h<=>c3h6oh-1 4.24e11 0.51 1.23e+03 !ref h addition to c3h6 to produce ic3h7 ch3chchoh+h<=>c3h6oh-1 2.50e11 0.51 2.62e+03 !ref h addition to c3h6 to produce nc3h7 ch3+c2h3oh<=>c3h6oh-1 1.76e04 2.48 6.130e+03 !ref ch3 addition to c3h6 to produce sC4H9 ! !c3h6oh-2 c3h6+oh<=>c3h6oh-2 4.95e+11 0.00 -9.600e+02 !ref Johnson et al. propanol 2009 c3h6+oh h+ch3chchoh<=>c3h6oh-2 2.50e11 0.51 2.62e+03 !ref h addition to c3h6 to produce nc3h7 h+c3h5oh<=>c3h6oh-2 4.24e11 0.51 1.23e+03 !ref h addition to c3h6 to produce ic3h7 ! ! !c3h6oh-3 c2h4+ch2oh<=>c3h6oh-3 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 h+c3h5oh<=>c3h6oh-3 4.24e11 0.51 1.23e+03 !ref h addition to c3h6 to produce ic3h7 c3h6oh<=>nc3h7o 5.32e-10 6.204 6.710e+03 !5m ! ! ! mani add low T pathways o2+c3h6oh-1<=>ho2+c2h5cho 3.780E+20 -2.429 3090. !same as sc2h4oh+o2<=>ch3cho+ho2 PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! ! O2 addition c3h6oh-1+o2<=>c3h6oh-1o2 1.00E+12 0.000 0.000E+00 !alpha c3h6oh-2+o2<=>c3h6oh-2o2 7.54E+12 0.000 0.000E+00 !secondary c3h6oh-3+o2<=>c3h6oh-3o2 4.52E+12 0.000 0.000E+00 !primary ! ! RO2=QOOH and Waddington c3h6oh-2o2=>oh+ch2o+ch3cho 3.125e+009 0.000 18900.0 ! ! c3h6oh-3o2<=>c3h6oh-3ooh-1 2.500e+10 0.000 1.845e+04 !6s, alpha -2kcal ! c3h6oh-1o2<=>c3h6oh-1ooh-3 3.750e+10 0.000 2.400E+04 !6p ! !RO2=enol+HO2 ! c3h6oh-2o2=ch3chchoh+ho2 4.308e+36 -7.50 3.951e+04 c3h6oh-3o2=c3h5oh+ho2 4.308e+36 -7.50 3.951e+04 c3h6oh-1o2=ch3chchoh+ho2 4.308e+36 -7.50 3.951e+04 ! !QOOH+O2 c3h6oh-3ooh-1+o2<=>c3ket12+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! c3h6oh-3ooh-1+o2<=>c3h6oh-3ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha c3h6oh-1ooh-3+o2<=>c3h6oh-1ooh-3o2 4.52E+12 0.000 0.000E+00 !primary ! !O2QOOH isomerization ! c3h6oh-3ooh-1o2<=>c3ohket3-1+oh 2.500e+10 0.000 2.100e+04 !6p c3h6oh-1ooh-3o2<=>c3ohket1-3+oh 1.250e+10 0.000 1.545e+04 !6s, alpha -2kcal ! !ketohydroperoxide decomposition ! c3ohket3-1<=>oh+hocho+ch3co 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c3ohket1-3<=>oh+ocho+ch3cho 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ! ! ! ic3h7oh(+m)<=>c3h6+h2o(+m) 5.00e+013 0.000 6.7960e+04 low /4.8206e+094 -22.464 8.3529e+04 / troe /2.8246e-04 3.6197e+02 1.2873e+04 4.4910e+03 / ic3h7oh(+m)<=>ch3+sc2h4oh(+m) 1.345e+24 -2.274 8.696e+04 low / 2.8520e+69 -1.4890e+01 9.4650e+04 / troe / 3.3600e-01 7.7450e+02 9.6840e+09 8.2140e+09 / !troe fall-off reaction ic3h7oh(+m)<=>ic3h7+oh(+m) 6.4300e+022 -1.865 9.6229e+04 low /1.9022e+078 -17.503 1.0835e+05 / troe /8.6766e-05 2.9341e+02 1.9749e+04 1.6746e+03 / ! ic3h7oh+o2<=>ic3h6oh+ho2 4.200e+13 0.000 5.200e+04 ic3h7oh+o2<=>tc3h6oh+ho2 7.000e+12 0.000 4.370e+04 ic3h7oh+o2<=>ic3h7o+ho2 1.000e+13 0.000 4.820e+04 ! ic3h7oh+oh<=>ic3h6oh+h2o 4.620e+00 3.700 -2.946e+03 ic3h7oh+oh<=>tc3h6oh+h2o 1.805e+03 2.890 -2.611e+03 ic3h7oh+oh<=>ic3h7o+h2o 5.880e+02 2.820 -5.850e+02 ! ic3h7oh+h<=>ic3h6oh+h2 1.440e+07 2.000 6.530e+03 !Frassoldati 2011 ic3h7oh+h<=>tc3h6oh+h2 3.610e+06 2.000 2.660e+03 ic3h7oh+h<=>ic3h7o+h2 9.450e+02 3.140 8.701e+03 ! ic3h7oh+o<=>ic3h6oh+oh 1.960e+06 2.430 4.750e+03 ic3h7oh+o<=>tc3h6oh+oh 5.130e+11 0.210 4.890e+03 ic3h7oh+o<=>ic3h7o+oh 1.580e+07 2.000 4.448e+03 ! ic3h7oh+ch3<=>ic3h6oh+ch4 9.040e-01 3.650 7.154e+03 ic3h7oh+ch3<=>tc3h6oh+ch4 9.560e-04 4.970 5.710e+03 ic3h7oh+ch3<=>ic3h7o+ch4 2.040e+00 3.570 7.721e+03 ! ic3h7oh+ch3o<=>ic3h6oh+ch3oh 3.000e+11 0.000 7.000e+03 ic3h7oh+ch3o<=>tc3h6oh+ch3oh 4.340e+11 0.000 6.460e+03 ic3h7oh+ch3o<=>ic3h7o+ch3oh 2.300e+10 0.000 2.900e+03 ! ic3h7oh+ho2<=>ic3h6oh+h2o2 2.260E-02 4.520 1.385E+04 ic3h7oh+ho2<=>tc3h6oh+h2o2 1.250E-05 5.260 7.468E+03 ic3h7oh+ho2<=>ic3h7o+h2o2 2.500e+12 0.000 2.400e+04 ! ic3h7oh+ch3o2<=>ic3h6oh+ch3o2h 1.680e+13 0.000 2.044e+04 ic3h7oh+ch3o2<=>tc3h6oh+ch3o2h 2.800e+12 0.000 1.486e+04 ic3h7oh+ch3o2<=>ic3h7o+ch3o2h 2.500e+12 0.000 2.400e+04 ! tc3h6oh+o2<=>ch3coch3+ho2 3.780E+20 -2.429 3090. !same as sc2h4oh+o2<=>ch3cho+ho2 PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! ic3h6oh+o2<=>ic3h6oho2 4.52E+12 0.000 0.000E+00 !primary ic3h6oho2=>oh+ch2o+ch3cho 3.125e+09 0.000 18900.0 !waddington ! !end propanols mech. Some components are in butanols sections. ! Begin Sarathy Butanols Mech ! n-butanol sub mechanism ! ! class 1 Unimol Decomposition with TRoE fits nc4h9oh<=>ch3+c3h6oh 2.500e+16 0.000 8.4269e+04 !Rosado-Reyes and Tsang ! nc4h9oh<=>c2h5+pc2h4oh 2.500e+16 0.000 8.1765e+04 !Rosado-Reyes and Tsang ! nc4h9oh<=>nc3h7+ch2oh 2.500e+16 0.000 8.1765e+04 !Rosado-Reyes and Tsang ! nc4h9oh<=>oh+pc4h9 6.330e+20 -1.370 9.493e+04 ! nc4h9oh<=>h+pc4h9o 6.040e+14 0.100 1.038e+05 ! nc4h9oh<=>c4h8-1+h2o 9.900e+13 0.000 6.9662e+04 !Rosado-Reyes and Tsang ! ! ! Unimolecular decomposition of h atoms h+c4h8oh-1 = nc4h9oh 4.00e+13 0.0 0.000 h+c4h8oh-2 = nc4h9oh 4.00e+13 0.0 0.000 h+c4h8oh-3 = nc4h9oh 4.00e+13 0.0 0.000 h+c4h8oh-4 = nc4h9oh 4.00e+13 0.0 0.000 ! ! ! class 2 h atom abstraction rxns ! ! ! nc4h9oh+h<=>c4h8oh-4+h2 6.660e+05 2.540 6.756e+03 nc4h9oh+h<=>c4h8oh-3+h2 1.300e+06 2.400 4.471e+03 nc4h9oh+h<=>c4h8oh-2+h2 1.080e+05 2.690 4.440e+03 nc4h9oh+h<=>c4h8oh-1+h2 8.789e+04 2.680 2.915e+03 nc4h9oh+h<=>pc4h9o+h2 9.450e+02 3.140 8.701e+03 ! ! nc4h9oh+oh<=>c4h8oh-4+h2o 5.280E+09 0.970 1.586e+03 nc4h9oh+oh<=>c4h8oh-3+h2o 1.141E+03 2.87 -2.926e+03 nc4h9oh+oh<=>c4h8oh-2+h2o 1.540e+00 3.700 -3.736e+03 nc4h9oh+oh<=>c4h8oh-1+h2o 3.610e+03 2.890 -2.291e+03 nc4h9oh+oh<=>pc4h9o+h2o 5.880e+02 2.820 -5.850e+02 ! nc4h9oh+o<=>c4h8oh-4+oh 9.810e+05 2.430 4.750e+03 nc4h9oh+o<=>c4h8oh-3+oh 5.520e+05 2.450 2.830e+03 nc4h9oh+o<=>c4h8oh-2+oh 1.440e+05 2.610 3.029e+03 nc4h9oh+o<=>c4h8oh-1+oh 1.450e+05 2.470 8.760e+02 nc4h9oh+o<=>pc4h9o+oh 1.460e-03 4.730 1.727e+03 ! nc4h9oh+o2 = ho2+c4h8oh-4 3.000e+13 0.000 5.234e+04 nc4h9oh+o2 = ho2+c4h8oh-3 2.000e+13 0.000 4.980e+04 nc4h9oh+o2 = ho2+c4h8oh-2 2.000e+13 0.000 4.980e+04 nc4h9oh+o2 = ho2+c4h8oh-1 2.000e+13 0.000 4.680e+04 nc4h9oh+o2 = ho2+pc4h9o 1.000e+13 0.000 5.634e+04 ! nc4h9oh+ho2<=>c4h8oh-4+h2o2 8.800E-02 4.310 1.727e+04 nc4h9oh+ho2<=>c4h8oh-3+h2o2 2.760E-04 4.760 1.185e+04 nc4h9oh+ho2<=>c4h8oh-2+h2o2 7.510E-03 4.520 1.471e+04 nc4h9oh+ho2<=>c4h8oh-1+h2o2 3.50E-05 5.260 8.268e+03 nc4h9oh+ho2<=>pc4h9o+h2o2 6.470E-07 5.300 1.053e+04 nc4h9oh+ch3<=>c4h8oh-4+ch4 4.530e-01 3.650 7.154e+03 nc4h9oh+ch3<=>c4h8oh-3+ch4 1.510e+00 3.460 5.481e+03 nc4h9oh+ch3<=>c4h8oh-2+ch4 8.020e+00 3.230 6.461e+03 nc4h9oh+ch3<=>c4h8oh-1+ch4 1.993e+01 3.370 7.634e+03 nc4h9oh+ch3<=>pc4h9o+ch4 1.020e+00 3.570 8.221e+03 ! nc4h9oh+hco<=>c4h8oh-4+ch2o 1.020e+05 2.500 1.844e+04 nc4h9oh+hco<=>c4h8oh-3+ch2o 1.090e+07 1.900 1.701e+04 nc4h9oh+hco<=>c4h8oh-2+ch2o 5.160e+05 2.250 1.676e+04 nc4h9oh+hco<=>c4h8oh-1+ch2o 1.000e+07 1.900 1.700e+04 nc4h9oh+hco<=>pc4h9o+ch2o 3.400e+04 2.500 1.350e+04 ! nc4h9oh+ch2oh<=>c4h8oh-4+ch3oh 1.010e+02 2.950 1.397e+04 nc4h9oh+ch2oh<=>c4h8oh-3+ch3oh 6.020e+01 2.950 1.198e+04 nc4h9oh+ch2oh<=>c4h8oh-2+ch3oh 1.530e+01 3.110 1.221e+04 nc4h9oh+ch2oh<=>c4h8oh-1+ch3oh 6.000e+01 2.950 1.200e+04 nc4h9oh+ch2oh<=>pc4h9o+ch3oh 1.200e+02 2.760 1.080e+04 ! nc4h9oh+ch3o<=>c4h8oh-4+ch3oh 2.170e+11 0.000 6.458e+03 nc4h9oh+ch3o<=>c4h8oh-3+ch3oh 1.450e+11 0.000 4.571e+03 nc4h9oh+ch3o<=>c4h8oh-2+ch3oh 3.020e+10 0.180 4.703e+03 nc4h9oh+ch3o<=>c4h8oh-1+ch3oh 1.500e+11 0.000 4.500e+03 nc4h9oh+ch3o<=>pc4h9o+ch3oh 2.300e+10 0.000 2.900e+03 ! ! nc4h9oh+ch3o2<=>c4h8oh-4+ch3o2h 2.380e+04 2.550 1.649e+04 nc4h9oh+ch3o2<=>c4h8oh-3+ch3o2h 9.640e+03 2.600 1.391e+04 nc4h9oh+ch3o2<=>c4h8oh-2+ch3o2h 1.580e+03 2.810 1.405e+04 nc4h9oh+ch3o2<=>c4h8oh-1+ch3o2h 3.000e+12 0.000 1.750e+04 nc4h9oh+ch3o2<=>pc4h9o+ch3o2h 1.500e+12 0.000 1.500e+04 ! nc4h9oh+c2h5<=>c4h8oh-4+c2h6 5.010e+10 0.00 1.340e+04 nc4h9oh+c2h5<=>c4h8oh-3+c2h6 5.010e+10 0.00 1.040e+04 nc4h9oh+c2h5<=>c4h8oh-2+c2h6 5.010e+10 0.00 1.040e+04 nc4h9oh+c2h5<=>c4h8oh-1+c2h6 2.010e+11 0.00 7.900e+03 nc4h9oh+c2h5<=>pc4h9o+c2h6 1.670e10 0.00 1.340e+04 ! ! class 3beta scission rxns ! !c4h8oh-1 c2h3oh+c2h5<=>c4h8oh-1 8.80e+03 2.48 6.13e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 nc3h7cho+h<=>c4h8oh-1 8.000e+12 0.000 9.500e+03 !!ref:analogy with ch3choh --> ch3cho + h. Natarajan & Bhaskaran Symp. Intl. Shock 13 c4h7oh1-1+h<=>c4h8oh-1 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! !c4h8oh-2 c4h8-1+oh<=>c4h8oh-2 9.93e+11 0.00 -9.60e+02 !ref Black oh addition to 1c4h8 c3h5oh+ch3<=>c4h8oh-2 1.76E+04 2.48 6.13E+03 !ref henry ch3 addition to c3h6 to produce 2c4h9 h+c4h7oh2-1<=>c4h8oh-2 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7 h+c4h7oh1-1<=>c4h8oh-2 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7 ! !c4h8oh-3 c3h6+ch2oh<=>c4h8oh-3 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 c4h7oh1-4+h<=>c4h8oh-3 4.24e+11 0.51 1.23e+03 !ref henry h addition to c3h6 to produce ic3h7 c4h7oh2-1+h<=>c4h8oh-3 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! !c4h8oh-4 c2h4+pc2h4oh<=>c4h8oh-4 8.8e+03 2.480 6.13e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 h+c4h7oh1-4<=>c4h8oh-4 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! ! the rxn pc4h9o = ch2o+nc3h7 is included above. h+nc3h7cho = pc4h9o 1.000E+12 0.00 5.860E+03 ! !class 4 Isomerization rxns ! ! pc4h9o<=>c4h8oh-4 1.32e-01 3.632 2.689e+03 !6m pc4h9o<=>c4h8oh-3 5.32e-10 6.204 6.710e+03 !5m c4h8oh-4<=>c4h8oh-1 3.30e-19 8.638 5.268e+03 !5m ! ! Class 5 h atom asbtraction from butenols ! abstract h from allylic site only c4h7oh1-3+h<=>c4h6oh1-32+h2 3.376e+05 2.360 2.070e+02 c4h7oh1-3+o<=>c4h6oh1-32+oh 9.590e+12 0.000 1.967e+03 c4h7oh1-3+oh<=>c4h6oh1-32+h2o 2.764e+04 2.640 -1.919e+03 c4h7oh1-3+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-3+ho2<=>c4h6oh1-32+h2o2 4.820e+03 2.550 1.053e+04 c4h7oh1-3+ch3o2<=>c4h6oh1-32+ch3o2h 4.820e+03 2.550 1.053e+04 c4h7oh1-3+ch3o<=>c4h6oh1-32+ch3oh 4.000e+01 2.900 8.609e+03 ! ! h atom asbtraction from butenols ! abstract h from allylic site only and leads to a lumped radical c4h7oh2-1+h<=>c4h6oh1-32+h2 1.730e+05 2.500 2.492e+03 c4h7oh2-1+o<=>c4h6oh1-32+oh 5.240e+11 0.700 5.884e+03 c4h7oh2-1+oh<=>c4h6oh1-32+h2o 3.120e+06 2.000 -2.980e+02 c4h7oh2-1+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh2-1+ho2<=>c4h6oh1-32+h2o2 2.700e+04 2.500 1.234e+04 c4h7oh2-1+ch3o2<=>c4h6oh1-32+ch3o2h 2.700e+04 2.500 1.234e+04 ! !h atom asbtraction from butenols ! abstract h from allylic site only and leads to a lumped radical c4h7oh1-4+h<=>c4h6oh1-32+h2 3.376e+05 2.360 2.070e+02 c4h7oh1-4+o<=>c4h6oh1-32+oh 9.590e+12 0.000 1.967e+03 c4h7oh1-4+oh<=>c4h6oh1-32+h2o 2.764e+04 2.640 -1.919e+03 c4h7oh1-4+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-4+ho2<=>c4h6oh1-32+h2o2 4.820e+03 2.550 1.053e+04 c4h7oh1-4+ch3o2<=>c4h6oh1-32+ch3o2h 4.820e+03 2.550 1.053e+04 c4h7oh1-4+ch3o<=>c4h6oh1-32+ch3oh 4.000e+01 2.900 8.609e+03 ! !h atom asbtraction from butenols ! abstract h from allylic site only and leads to a lumped radical c4h7oh2-2+h<=>c4h6oh1-32+h2 1.730e+05 2.500 2.492e+03 c4h7oh2-2+o<=>c4h6oh1-32+oh 5.240e+11 0.700 5.884e+03 c4h7oh2-2+oh<=>c4h6oh1-32+h2o 3.120e+06 2.000 -2.980e+02 c4h7oh2-2+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh2-2+ho2<=>c4h6oh1-32+h2o2 2.700e+04 2.500 1.234e+04 c4h7oh2-2+ch3o2<=>c4h6oh1-32+ch3o2h 2.700e+04 2.500 1.234e+04 ! ! !h atom asbtraction from butenols ! abstract h from allylic site only c4h7oh1-2+h<=>c4h6oh1-32+h2 1.730e+05 2.500 2.492e+03 c4h7oh1-2+o<=>c4h6oh1-32+oh 5.240e+11 0.700 5.884e+03 c4h7oh1-2+oh<=>c4h6oh1-32+h2o 3.120e+06 2.000 -2.980e+02 c4h7oh1-2+ch3<=>c4h6oh1-32+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-2+ho2<=>c4h6oh1-32+h2o2 2.700e+04 2.500 1.234e+04 c4h7oh1-2+ch3o2<=>c4h6oh1-32+ch3o2h 2.700e+04 2.500 1.234e+04 ! !h atom asbtraction from butenols ! abstract h from allylic site only c4h7oh1-1+h<=>c4h6oh1-13+h2 3.376e+05 2.360 2.070e+02 c4h7oh1-1+o<=>c4h6oh1-13+oh 9.590e+12 0.000 1.967e+03 c4h7oh1-1+oh<=>c4h6oh1-13+h2o 2.764e+04 2.640 -1.919e+03 c4h7oh1-1+ch3<=>c4h6oh1-13+ch4 3.690e+00 3.310 4.002e+03 c4h7oh1-1+ho2<=>c4h6oh1-13+h2o2 4.820e+03 2.550 1.053e+04 c4h7oh1-1+ch3o2<=>c4h6oh1-13+ch3o2h 4.820e+03 2.550 1.053e+04 c4h7oh1-1+ch3o<=>c4h6oh1-13+ch3oh 4.000e+01 2.900 8.609e+03 ! ! Class 6 keto-enol isomerizations ! ! rxns for propenols and butenols c4h7oh1-1+ho2<=>nc3h7cho+ho2 1.490e+05 1.67 6.810e+03 c4h7oh1-2+ho2<=>c2h5coch3 +ho2 1.490e+05 1.67 6.810e+03 c4h7oh2-2+ho2<=>c2h5coch3+ho2 1.490e+05 1.67 6.810e+03 ! ch3chchoh+ho2<=>c2h5cho+ho2 1.490e+05 1.67 6.810e+03 ic3h5oh+ho2<=>ch3coch3+ho2 1.490e+05 1.67 6.810e+03 ! ! formic acid catalyzed keto-enol isomerization c2h3oh+hocho=ch3cho+hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / c4h7oh1-1+ hocho <=>nc3h7cho+ hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / c4h7oh1-2+ hocho <=>c2h5coch3 + hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / c4h7oh2-2+ hocho <=>c2h5coch3+ hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / ! ch3chchoh+ hocho <=>c2h5cho+ hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / ic3h5oh+ hocho <=>ch3coch3+ hocho 2.81E-02 3.286 -4509 rev / 7.04E+04 1.209 556 / ! ! ! Tautomerization of 1-propenol (ch3chchoh) to propanal (c2h5cho) ! ch3chchoh<=>c2h5cho 8.59e+11 0.318 5.59e4 ! ic3h5oh<=>ch3coch3 8.59e+11 0.318 5.59e+04 ! ! Tautomerization of 1-butenol (c4h7oh-1) to propanal (nc3h7cho) ! c4h7oh1-1<=>nc3h7cho 8.59e+11 0.318 5.59e+04 ! ! Tautomerization of c4h7oh1-2 to ethylmethylketone (c2h5coch3) ! c4h7oh2-1<=>c2h5coch3 8.59e+11 0.318 5.59e4 ! ! Tautomerization of c4h7oh2-2 to ethylmethylketone (c2h5coch3) ! c4h7oh2-2<=>c2h5coch3 8.59e+11 0.318 5.59e4 ! ! Tautomerization of ic3h6choh to ibutanal (ic3h7cho) ! ic3h6choh<=>ic3h7cho 8.59e+11 0.318 5.59e4 ! ! Class 7 o2 and h addition to butenols c4h7oh1-3+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition to butenols c4h7oh2-1+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition to butenols c4h7oh1-4+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition to butenols c4h7oh2-2+o2<=>c4h6oh1-32+ho2 6.000e+12 0.000 3.719e+04 ! ! o2 addition rxn c4h7oh1-2+o2<=>c4h6oh1-32+ho2 4.000e+12 0.000 3.990e+04 ! ! o2 addition rxn c4h7oh1-1+o2<=>c4h6oh1-13+ho2 4.000e+12 0.000 3.719e+04 ! !Hydrogen atom addition to double bond ! c3h5oh+h<=>c2h4+ch2oh 6.26e+13 0.0 4.50e3 ic3h5oh+h<=>c2h3oh+ch3 6.26e+13 0.0 4.50e3 ic3h5oh+h<=>c3h6+oh 6.26e+13 0.0 4.50e3 ch3chchoh+h<=>c2h3oh+ch3 6.26e+13 0.0 4.50e3 ch3chchoh+h<=>c3h6+oh 6.26e+13 0.0 4.50e3 ic3h6choh+h<=>ch3chchoh+ch3 6.26e+13 0.0 4.50e3 ic3h6choh+h<=>ic4h8+oh 6.26e+13 0.0 4.50e3 c4h7oh1-1+h<=>c4h8-1+oh 6.26e+13 0.0 4.50e3 c4h7oh1-1+h<=>c2h3oh+c2h5 6.26e+13 0.0 4.50e3 c4h7oh1-2+h<=>c4h8-1+oh 6.26e+13 0.0 4.50e3 c4h7oh1-2+h<=>c2h3oh+c2h5 6.26e+13 0.0 4.50e3 c4h7oh2-2+h<=>ic3h5oh+ch3 6.26e+13 0.0 4.50e3 c4h7oh2-2+h<=>c4h8-2+oh 6.26e+13 0.0 4.50e3 c4h7oh2-2+h<=>ch3chchoh+ch3 6.26e+13 0.0 4.50e3 ic3h5ch2oh+h<=>ch3+c3h5oh 6.26e+13 0.0 4.50e3 c4h7oh1-3+h<=>c2h4+sc2h4oh 6.26e+13 0.0 4.50e3 c4h7oh1-4+h<=>c2h4+pc2h4oh 6.26e+13 0.0 4.50e3 c4h7oh2-1+h<=>c3h6+ch2oh 6.26e+13 0.0 4.50e3 c4h7oh2-1+h<=>c4h8-2+oh 6.26e+13 0.0 4.50e3 c4h7oh2-1+h<=>ch3chchoh+ch3 6.26e+13 0.0 4.50e3 ! ! ! class 8 ! decomposition of butenol radicals c4h6oh1-32<=>c4h6+oh 7.035e+16 -1.012 3.607e+04 ! c4h6oh1-13<=>c4h5oh-13+h 7.722e+12 0.488 4.394e+04 ! ! Class 9 Unimolecular decomposition of butenols. ! c4h7oh1-3<=>c4h71-3+oh 2.367e+20 -1.189 9.434e+04 c4h7oh1-3<=>c2h3+sc2h4oh 6.644e+19 -1.132 7.459e+04 ! !Unimolecular decomposition of butenols. ! c4h7oh2-1<=>c4h71-3+oh 2.367e+20 -1.189 9.434e+04 c4h7oh2-1<=>c3h5-a+ch2oh 6.644e+19 -1.132 7.459e+04 ! ! Unimolecular decomposition of butenols. ! c4h7oh1-4<=>c4h71-4+oh 2.367e+20 -1.189 9.434e+04 c4h7oh1-4<=>c2h3+pc2h4oh 6.644e+19 -1.132 7.459e+04 ! ! Unimolecular decomposition of butenols. ! c4h7oh2-2<=>c4h72-2+oh 2.367e+20 -1.189 9.434e+04 ! !Unimolecular decomposition of butenols. ! c4h7oh1-2<=>c4h71-2+oh 5.887e+19 -0.956 9.595e+04 c4h7oh1-2<=>c2h5+ch2cho 2.214e+22 -1.576 9.752e+04 ! !Unimolecular decomposition of butenols. ! c4h7oh1-1<=>c2h5+ch2cho 2.214e+22 -1.576 9.752e+04 c4h7oh1-1<=>c4h71-1+oh 5.887e+19 -0.956 9.595e+04 ! ! ! reactions of di-butenols c4h5oh-13<=>c4h5-n+oh 5.610e+21 -1.612 1.060e+05 c4h5oh-13<=>c2h3+ch2cho 2.816e+24 -2.381 9.013e+04 ! ! ! ! ! end of n-butanol sub-mechanism ! !all other isomers ! ! ! Class 1 Unimolecular decompositions ! ! tc4h9oh tc4h9oh(+m)<=>ch3+tc3h6oh(+m) 6.3100e+016 0.000 8.1277e+04 low /9.8207e+074 -16.121 9.2918e+04 / troe /4.0865e-01 1.1043e+03 4.9000e+02 2.8519e+03 / tc4h9oh(+m)<=>oh+tc4h9(+m) 1.2000e+024 -2.130 9.7281e+04 low /4.5291e+074 -16.275 1.0781e+05 / troe /3.6787e-01 4.6909e+02 2.9117e+12 3.6728e+03 / tc4h9oh(+m)<=>h+tc4h9o(+m) 1.1000e+015 0.028 1.0515e+05 low /5.4443e+061 -13.089 1.1469e+05/ troe /3.0333e-01 5.1566e+02 3.9578e+07 2.3865e+03/ tc4h9oh(+m)<=>h+tc4h8oh(+m) 1.3000e+018 -0.449 1.0446e+05 low /1.5420e+065 -13.668 1.1411e+05/ troe /3.2112e-01 5.0726e+02 7.9992e+06 2.5351e+03/ !troe fall-off reaction tc4h9oh(+m)<=>h2o+ic4h8(+m) 1.480e+014 0.000 6.4200e+04 low /5.8705e+095 -22.630 7.9171e+04/ troe /3.2677e-05 3.3260e+02 1.4141e+10 3.8238e+03/ ! !! Class 1 Unimolecular decompositions ! sc4h9oh sc4h9oh<=>ch3+ic3h6oh 2.79e+14 0.000 7.3056e+04 !Rosado-Reyes and Tsang sc4h9oh<=>c2h5+sc2h4oh 7.40e+15 0.000 7.7993e+04 !Rosado-Reyes and Tsang sc4h9oh<=>ch3+c3h6oh-1 1.05e+13 0.000 6.8118e+04 !Rosado-Reyes and Tsang sc4h9oh(+m)<=>oh+sc4h9(+m) 6.4300e+022 -1.865 9.6229e+04 low /1.9022e+078 -17.503 1.0835e+05 / troe /8.6766e-05 2.9341e+02 1.9749e+04 1.6746e+03 / ! sc4h9oh(+m)<=>h+sc4h8ohm(+m) 1.3300e+016 0.017 1.0243e+05 low /5.2180e+066 -14.289 1.1384e+05 / troe /8.9358e-02 3.3651e+02 7.8352e+09 1.6632e+03 / sc4h9oh(+m)<=>h+sc4h8oh-1(+m) 8.8600e+018 -0.818 9.4238e+04 low /6.4242e+075 -16.831 1.0646e+05 / troe /1.0896e-01 8.6767e+01 5.7087e+09 2.4392e+03 / sc4h9oh(+m)<=>h+sc4h8oh-2(+m) 3.6300e+020 -1.323 1.0210e+05 low /2.7063e+071 -15.706 1.1357e+05 / troe /1.8033e-01 2.7439e+02 1.0791e+07 2.1480e+03 / sc4h9oh(+m)<=>h+sc4h8oh-3(+m) 1.3100e+016 0.018 1.0183e+05 low /1.7414e+067 -14.434 1.1335e+05 / troe /1.6051e-01 2.8587e+02 1.5444e+06 2.0576e+03 / sc4h9oh(+m)<=>h+sc4h9o(+m) 2.2000e+014 0.245 1.0485e+05 low /8.5970e+062 -13.509 1.1589e+05 / troe /4.8822e-01 2.7191e+01 2.1032e+10 2.2461e+06 / ! ! sc4h9oh<=>h2o+c4h8-1 3.50e+13 0.000 6.5574e+04 !Rosado-Reyes and Tsang sc4h9oh<=>h2o+c4h8-2 1.42e+13 0.000 6.6393e+04 !Rosado-Reyes and Tsang cis dup sc4h9oh<=>h2o+c4h8-2 2.90e+13 0.000 6.7200e+04 !Rosado-Reyes and Tsang trans dup ! ! ! ! !! Class 1 Unimolecular decompositions ! ! ic4h9oh ic4h9oh<=>ic3h7+ch2oh 4.46E+27 -11.19 52044.0 !Zhou et al PROCI 2013 PLOG / 0.0013 4.08E+100 -25.18 120782.3 / PLOG / 0.0132 1.55E+97 -23.84 122240.9 / PLOG / 0.1316 6.06E+87 -20.84 119681.4 / PLOG / 1.0 1.44E+74 -16.73 113491.2 / PLOG / 10.0 2.17E+55 -11.19 103422.1 / PLOG / 100.0 1.07E+39 -6.45 94008.7 / ! ic4h9oh<=>c3h6oh-2+ch3 7.73E+28 -12.40 55684.0 !Zhou et al PROCI 2013 PLOG / 0.0013 3.98E+101 -25.67 124238.0 / PLOG / 0.0132 1.25E+100 -24.82 127202.9 / PLOG / 0.1316 2.19E+92 -22.23 126199.4 / PLOG / 1.0 1.81E+79 -18.23 120824.0 / PLOG / 10.0 3.70E+59 -12.4 110655.5 / PLOG / 100.0 1.75E+41 -7.06 100224.6 / ! ic4h9oh(+m)<=>oh+ic4h9(+m) 1.400e+021 -1.481 9.4894e+04 low /2.0872e+055 -11.191 9.0431e+04 / troe /5.4471e-04 1.1254e+03 1.6818e+10 3.6352e+03 / ! ! ic4h9oh(+m)<=>ic4h8oh-1+h(+m) 5.680e+016 -0.297 9.5908e+04 low /1.8895e+049 -9.561 9.0472e+04 / troe /2.0948e-05 1.1642e+03 1.6818e+10 3.7049e+03 / ic4h9oh(+m)<=>ic4h8oh-2+h(+m) 1.700e+017 -0.467 9.8199e+04 low /2.4779e+046 -8.823 9.0945e+04 / troe /1.4595e-01 1.0340e+03 1.0695e+11 5.1292e+03 / ic4h9oh(+m)<=>ic4h8oh-3+h(+m) 5.000e+017 -0.462 1.0249e+05 low /3.3167e+041 -7.365 9.2821e+04 / troe /2.7069e-01 2.7419e+03 1.2872e+2 9.6562e+03 / ic4h9oh(+m)<=>ic4h9o+h(+m) 1.2000e+015 0.016 1.0518e+05 low /1.4939e+036 -6.144 9.4567e+04 / troe /4.9994e-01 6.2096e+03 6.6550e+02 2.9000e+06 / ! ! ic4h9oh<=>h2o+ic4h8 7.200e+13 0.000 7.0141e+04 !Rosado-Reyes and Tsang ! ! ! Class 2 h atom abstractions ! tc4h9oh tc4h9oh+h<=>tc4h9o+h2 9.450e+02 3.140 8.701e+03 tc4h9oh+h<=>tc4h8oh+h2 1.998e+06 2.540 6.756e+03 ! tc4h9oh+oh<=>tc4h9o+h2o 5.880e+02 2.820 -5.850e+02 tc4h9oh+oh<=>tc4h8oh+h2o 6.930e+00 3.700 -2.416E+03 ! tc4h9oh+o<=>tc4h9o+oh 1.460e-03 4.730 1.727e+03 tc4h9oh+o<=>tc4h8oh+oh 2.943e+06 2.430 4.750e+03 ! tc4h9oh+ho2<=>tc4h9o+h2o2 6.470E-07 5.300 1.053e+04 tc4h9oh+ho2<=>tc4h8oh+h2o2 7.140e+04 2.550 1.649e+04 ! ! tc4h9oh+ch3<=>tc4h9o+ch4 1.020e+00 3.570 8.221e+03 tc4h9oh+ch3<=>tc4h8oh+ch4 1.359e-00 3.650 9.154e+03 ! tc4h9oh+ch3o<=>tc4h9o+ch3oh 2.300e+10 0.000 2.900e+03 tc4h9oh+ch3o<=>tc4h8oh+ch3oh 6.510e+11 0.000 8.458e+03 tc4h9oh+hco<=>tc4h9o+ch2o 3.400e+04 2.500 1.350e+04 tc4h9oh+hco<=>tc4h8oh+ch2o 3.060e+05 2.500 1.844e+04 tc4h9oh+ch2oh<=>tc4h9o+ch3oh 1.200e+02 2.760 1.080e+04 tc4h9oh+ch2oh<=>tc4h8oh+ch3oh 3.030e+02 2.950 1.397e+04 ! tc4h9oh+ch3o2<=>tc4h9o+ch3o2h 1.680e-02 4.120 1.673e+04 tc4h9oh+ch3o2<=>tc4h8oh+ch3o2h 7.140e+04 2.550 1.649e+04 ! tc4h9oh+c2h5<=>tc4h9o+c2h6 1.670e10 0.00 1.340e+04 tc4h9oh+c2h5<=>tc4h8oh+c2h6 1.503e+11 0.00 1.340e+04 ! tc4h9oh+o2 = ho2+tc4h8oh 6.000e+13 0.00 5.234e+04 tc4h9oh+o2 = ho2+tc4h9o 1.000e+13 0.00 5.634e+04 ! !! Class 2 h atom abstractions sc4h9oh+h<=>sc4h9o+h2 9.450e+02 3.140 8.701e+03 sc4h9oh+h<=>sc4h8ohm+h2 6.660e+05 2.540 6.756e+03 sc4h9oh+h<=>sc4h8oh-3+h2 6.660e+05 2.540 6.756e+03 sc4h9oh+h<=>sc4h8oh-2+h2 1.080e+05 2.690 4.440e+03 sc4h9oh+h<=>sc4h8oh-1+h2 4.395e+04 2.680 2.915e+03 ! sc4h9oh+oh<=>sc4h9o+h2o 5.880e+02 2.820 -5.850e+02 sc4h9oh+oh<=>sc4h8ohm+h2o 2.310e+00 3.700 -2.946e+03 sc4h9oh+oh<=>sc4h8oh-3+h2o 5.170e+06 1.806 1.248e+01 sc4h9oh+oh<=>sc4h8oh-2+h2o 1.540e+00 3.700 -3.736e+03 sc4h9oh+oh<=>sc4h8oh-1+h2o 1.805e+03 2.890 -2.611e+03 ! sc4h9oh+o<=>sc4h9o+oh 1.460e-03 4.730 1.727e+03 sc4h9oh+o<=>sc4h8ohm+oh 9.810e+05 2.430 4.750e+03 sc4h9oh+o<=>sc4h8oh-3+oh 9.810e+05 2.430 4.750e+03 sc4h9oh+o<=>sc4h8oh-2+oh 1.440e+05 2.610 3.029e+03 sc4h9oh+o<=>sc4h8oh-1+oh 7.250e+04 2.470 8.760e+02 ! sc4h9oh+ho2<=>sc4h9o+h2o2 6.470E-07 5.300 1.053e+04 sc4h9oh+ho2<=>sc4h8ohm+h2o2 1.130E-02 4.520 1.385E+04 sc4h9oh+ho2<=>sc4h8oh-3+h2o2 4.140E-04 4.760 1.505E+04 sc4h9oh+ho2<=>sc4h8oh-2+h2o2 7.510E-03 4.520 1.471e+04 sc4h9oh+ho2<=>sc4h8oh-1+h2o2 1.250E-05 5.260 7.468E+03 ! sc4h9oh+ch3<=>sc4h9o+ch4 1.020e+00 3.570 8.221e+03 sc4h9oh+ch3<=>sc4h8ohm+ch4 4.530e-01 3.650 7.154e+03 sc4h9oh+ch3<=>sc4h8oh-3+ch4 4.530e-01 3.650 7.154e+03 sc4h9oh+ch3<=>sc4h8oh-2+ch4 8.020e+00 3.230 6.461e+03 sc4h9oh+ch3<=>sc4h8oh-1+ch4 9.965e+00 3.370 7.634e+03 ! sc4h9oh+hco<=>sc4h9o+ch2o 3.400e+04 2.500 1.350e+04 sc4h9oh+hco<=>sc4h8ohm+ch2o 1.020e+05 2.500 1.844e+04 sc4h9oh+hco<=>sc4h8oh-3+ch2o 1.020e+05 2.500 1.844e+04 sc4h9oh+hco<=>sc4h8oh-2+ch2o 5.160e+05 2.250 1.676e+04 sc4h9oh+hco<=>sc4h8oh-1+ch2o 5.000e+06 1.900 1.700e+04 ! sc4h9oh+ch2oh<=>sc4h9o+ch3oh 1.200e+02 2.760 1.080e+04 sc4h9oh+ch2oh<=>sc4h8ohm+ch3oh 1.010e+01 2.950 1.397e+04 sc4h9oh+ch2oh<=>sc4h8oh-3+ch3oh 1.010e+01 2.950 1.397e+04 sc4h9oh+ch2oh<=>sc4h8oh-2+ch3oh 1.530e+01 3.110 1.221e+04 sc4h9oh+ch2oh<=>sc4h8oh-1+ch3oh 3.000e+01 2.950 1.200e+04 ! sc4h9oh+ch3o<=>sc4h9o+ch3oh 2.300e+10 0.000 2.900e+03 sc4h9oh+ch3o<=>sc4h8ohm+ch3oh 2.170e+11 0.000 6.458e+03 sc4h9oh+ch3o<=>sc4h8oh-3+ch3oh 2.170e+11 0.000 6.458e+03 sc4h9oh+ch3o<=>sc4h8oh-2+ch3oh 3.020e+10 0.180 4.703e+03 sc4h9oh+ch3o<=>sc4h8oh-1+ch3oh 7.500e+10 0.000 4.500e+03 ! sc4h9oh+ch3o2<=>sc4h9o+ch3o2h 1.500e+12 0.000 1.500e+04 sc4h9oh+ch3o2<=>sc4h8ohm+ch3o2h 2.380e+04 2.550 1.649e+04 sc4h9oh+ch3o2<=>sc4h8oh-3+ch3o2h 2.380e+04 2.550 1.649e+04 sc4h9oh+ch3o2<=>sc4h8oh-2+ch3o2h 1.580e+03 2.810 1.405e+04 sc4h9oh+ch3o2<=>sc4h8oh-1+ch3o2h 1.500e+12 0.000 1.750e+04 ! sc4h9oh+c2h5<=>sc4h9o+c2h6 1.670e10 0.00 1.340e+04 sc4h9oh+c2h5<=>sc4h8ohm+c2h6 5.010e+10 0.00 1.340e+04 sc4h9oh+c2h5<=>sc4h8oh-3+c2h6 5.010e+10 0.00 1.340e+04 sc4h9oh+c2h5<=>sc4h8oh-2+c2h6 5.010e+10 0.00 1.040e+04 sc4h9oh+c2h5<=>sc4h8oh-1+c2h6 1.010e+11 0.00 7.900e+03 ! sc4h9oh+o2 = ho2+sc4h8ohm 3.000e+13 0.000 5.234e+04 sc4h9oh+o2 = ho2+sc4h8oh-3 3.000e+13 0.000 5.234e+04 sc4h9oh+o2 = ho2+sc4h8oh-2 2.000e+13 0.000 4.980e+04 sc4h9oh+o2 = ho2+sc4h8oh-1 1.000e+13 0.000 4.680e+04 sc4h9oh+o2 = ho2+sc4h9o 1.000e+13 0.000 5.634e+04 ! !! Class 2 h atom abstractions ! ! ic4h9oh ic4h9oh+h<=>ic4h9o+h2 9.450e+02 3.140 8.701e+03 ic4h9oh+h<=>ic4h8oh-3+h2 1.332E+06 2.540 6.756E+03 ic4h9oh+h<=>ic4h8oh-2+h2 6.500E+05 2.400 4.471E+03 ic4h9oh+h<=>ic4h8oh-1+h2 8.789e+04 2.680 2.915e+03 ! ic4h9oh+oh<=>ic4h9o+h2o 5.880e+02 2.820 -5.850e+02 ic4h9oh+oh<=>ic4h8oh-3+h2o 7.67E+06 1.843 -1.477E+02 ic4h9oh+oh<=>ic4h8oh-2+h2o 0.770e+00 3.700 -4.94E+03 ic4h9oh+oh<=>ic4h8oh-1+h2o 3.610e+03 2.890 -2.331e+03 ! ic4h9oh+o<=>ic4h9o+oh 1.460e-03 4.730 1.727e+03 ic4h9oh+o<=>ic4h8oh-3+oh 1.962e+06 2.430 4.750e+03 ic4h9oh+o<=>ic4h8oh-2+oh 2.760e+05 2.450 2.830e+03 ic4h9oh+o<=>ic4h8oh-1+oh 7.250e+04 2.470 8.760e+02 ! ic4h9oh+ho2<=>ic4h9o+h2o2 6.470E-07 5.300 1.053e+04 ic4h9oh+ho2<=>ic4h8oh-3+h2o2 4.14E-04 4.760 1.485e+04 ic4h9oh+ho2<=>ic4h8oh-2+h2o2 3.760E-03 4.520 1.171e+04 ic4h9oh+ho2<=>ic4h8oh-1+h2o2 3.50E-05 5.260 8.668E+03 ! ! ic4h9oh+ch3<=>ic4h9o+ch4 1.020e+00 3.570 8.221e+03 ic4h9oh+ch3<=>ic4h8oh-3+ch4 9.060e-01 3.650 7.154e+03 ic4h9oh+ch3<=>ic4h8oh-2+ch4 7.550e-01 3.460 5.481e+03 ic4h9oh+ch3<=>ic4h8oh-1+ch4 1.993e+01 3.370 7.634e+03 ! ic4h9oh+hco<=>ic4h9o+ch2o 3.400e+04 2.500 1.350e+04 ic4h9oh+hco<=>ic4h8oh-3+ch2o 2.040e+05 2.500 1.844e+04 ic4h9oh+hco<=>ic4h8oh-2+ch2o 5.450e+06 1.900 1.701e+04 ic4h9oh+hco<=>ic4h8oh-1+ch2o 1.000e+07 1.900 1.700e+04 ! ic4h9oh+ch2oh<=>ic4h9o+ch3oh 1.200e+02 2.760 1.080e+04 ic4h9oh+ch2oh<=>ic4h8oh-3+ch3oh 2.020e+02 2.950 1.397e+04 ic4h9oh+ch2oh<=>ic4h8oh-2+ch3oh 3.010e+01 2.950 1.198e+04 ic4h9oh+ch2oh<=>ic4h8oh-1+ch3oh 6.000e+01 2.950 1.200e+04 ! ic4h9oh+ch3o<=>ic4h9o+ch3oh 2.300e+10 0.000 2.900e+03 ic4h9oh+ch3o<=>ic4h8oh-3+ch3oh 4.340e+11 0.000 6.458e+03 ic4h9oh+ch3o<=>ic4h8oh-2+ch3oh 7.250e+10 0.000 4.571e+03 ic4h9oh+ch3o<=>ic4h8oh-1+ch3oh 7.500e+10 0.000 4.500e+03 ! ic4h9oh+ch3o2<=>ic4h9o+ch3o2h 1.500e+12 0.000 1.500e+04 ic4h9oh+ch3o2<=>ic4h8oh-3+ch3o2h 4.760e+04 2.550 1.649e+04 ic4h9oh+ch3o2<=>ic4h8oh-2+ch3o2h 4.820e+03 2.600 1.391e+04 ic4h9oh+ch3o2<=>ic4h8oh-1+ch3o2h 1.500e+12 0.000 1.750e+04 ! ic4h9oh+c2h5<=>ic4h9o+c2h6 1.670e10 0.00 1.340e+04 ic4h9oh+c2h5<=>ic4h8oh-3+c2h6 1.000e+11 0.00 1.340e+04 ic4h9oh+c2h5<=>ic4h8oh-2+c2h6 1.010e+11 0.00 7.900e+03 ic4h9oh+c2h5<=>ic4h8oh-1+c2h6 2.010e+11 0.00 7.900e+03 ! ic4h9oh+o2 = ho2+ic4h8oh-3 6.000e+13 0.000 5.234e+04 ic4h9oh+o2 = ho2+ic4h8oh-2 2.000e+13 0.000 4.820e+04 ic4h9oh+o2 = ho2+ic4h8oh-1 2.000e+13 0.000 4.680e+04 ic4h9oh+o2 = ho2+ic4h9o 1.000e+13 0.000 5.634e+04 ! ! ! Class 3 Beta Scission of radicals ! ! ! t-butanol ! ! this rxn is included above in the base mech tc4h9o<=>ch3coch3+ch3 ic4h8+oh<=>tc4h8oh 9.93e+11 0.00 -9.60e+02 !ref Black oh addition to 1c4h8 ic3h5oh+ch3<=>tc4h8oh 1.30e+03 2.48 8.52e+03 !ref henry ch3 addition to ic4h8 to produce neoc5h11 ! ! ! Class 3 Beta Scission of radicals !iso-butanol ! ! ! ic4h9o decomposition already included above ! !ic4h8oh-1 ch3chchoh+ch3<=>ic4h8oh-1 1.89e+03 2.67 6.85e+03 !ref henry ch3 addition to c3h6 to produce ic4h9 ic3h6choh+h<=>ic4h8oh-1 6.25e+11 0.51 2.62e+03 !ref henry h addition to ic4h8 to produce ic4h9 ic3h7cho+h<=>ic4h8oh-1 8.000e+12 0.000 9.500e+03 !!ref:analogy with ch3choh --> ch3cho + h. Natarajan & Bhaskaran Symp. Intl. Shock 13 ! !ic4h8oh-2 ic3h5ch2oh+h<=>ic4h8oh-2 1.06e+12 0.51 1.23e+03 !ref henry h addition to ic4h8 to produce tc4h9 ic3h6choh+h<=>ic4h8oh-2 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ic4h8+oh<=>ic4h8oh-2 9.93e+11 0.00 -9.60e+02 !ref Black et al. oh addition to 1c4h8 ! !ic4h8oh-3 ch2oh+c3h6<=>ic4h8oh-3 9.45e+02 2.67 6.85e+03 !ref henry ch3 addition to c3h6 to produce ic4h9 ;half the value of pre-exponential factor of methyl addition to propene ch3+c3h5oh<=>ic4h8oh-3 1.89e+03 2.67 6.85e+03 !ref henry methyl addition to c3h6 to produce ic4h9 ic3h5ch2oh+h<=>ic4h8oh-3 6.25e+11 0.51 2.62e+03 !ref henry h addition to ic4h8 to produce ic4h9 ! !! Class 3 Beta Scission of radicals ! s-butanol ! !sc4h8ohm h+c4h7oh1-2<=>sc4h8ohm 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 oh+c4h8-1<=>sc4h8ohm 9.93e+11 0.00 -9.60e+02 !ref henry oh addition to 1c4h8 c2h3oh+c2h5<=>sc4h8ohm 8.80e+03 2.48 6.13e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 ! !sc4h8oh-1 c4h7oh1-2+h<=>sc4h8oh-1 4.24e+11 0.51 1.23e+03 !ref henry h addition to c3h6 to produce ic3h7 c2h5coch3+h<=>sc4h8oh-1 8.000e+12 0.000 9.500e+03 !!ref:analogy with ch3choh --> ch3cho + h. Natarajan & Bhaskaran Symp. Intl. Shock 13 c4h7oh2-2+h<=>sc4h8oh-1 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ch3+ic3h5oh<=>sc4h8oh-1 1.76e+04 2.48 6.13e+03 !ref henry ch3 addition to c3h6 to produce sc4h9 ! !sc4h8oh-2 ch3chchoh+ch3<=>sc4h8oh-2 1.89e+03 2.67 6.85e+03 !ref henry ch3 addition to c3h6 to produce ic4h9 c4h7oh2-2+h<=>sc4h8oh-2 2.50e+11 0.51 2.62e+03 !ref henry h addition to propyne to produce nc3h7 c4h8-2+oh<=>sc4h8oh-2 9.93e+11 0.00 -9.60e+02 !ref Black et al. oh addition to 1c4h8 c4h7oh1-3+h<=>sc4h8oh-2 4.24e+11 0.51 1.23e+03 !ref henry h addition to c3h6 to produce ic3h7 ! !sc4h8oh-3 c4h7oh1-3+h<=>sc4h8oh-3 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 sc2h4oh+c2h4<=>sc4h8oh-3 9.45e+02 2.67 6.85e+03 !ref ch3 addition to c3h6 to produce ic4h9 ;half the value of pre-exponential factor of methyl addition to propene ! ! !! ! ! Class 4 Isomerization ! sc4h9o<=>sc4h8oh-3 2.30e-16 8.112 4.449e+03 !5m ! ! ! ic4h9o<=>ic4h8oh-3 1.59e-15 7.838 4.655e+03 !5m ! ! no isomerizations for tert-butanol ! ! ! Classed 5-9 for enols are included above in butanol sub-mech ! ! class 10 1-hydroxybutyl + O2 reactions to be included in high T mech c4h8oh-1+o2<=>nc3h7cho+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ic4h8oh-1+o2<=>ic3h7cho+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / sc4h8oh-1+o2<=>c2h5coch3+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! ! ! low T mech LLNL rules ! ! n-butanol ! Class 11 R+O2 ! c4h8oh-1+o2<=>c4h8oh-1o2 1.00E+12 0.000 0.000E+00 !alpha c4h8oh-2+o2<=>c4h8oh-2o2 7.54E+12 0.000 0.000E+00 !secondary c4h8oh-3+o2<=>c4h8oh-3o2 7.54E+12 0.000 0.000E+00 !secondary c4h8oh-4+o2<=>c4h8oh-4o2 4.52E+12 0.000 0.000E+00 !primary ! ! Class 12 ! ! r + ro2 = ro + ro ! c4h8oh-1+c4h8oh-1o2 = c4h8oh-1o+c4h8oh-1o 7.000E+12 0.00 -1.000E+03 c4h8oh-1+c4h8oh-2o2 = c4h8oh-1o+c4h8oh-2o 7.000E+12 0.00 -1.000E+03 c4h8oh-1+c4h8oh-3o2 = c4h8oh-1o+c4h8oh-3o 7.000E+12 0.00 -1.000E+03 c4h8oh-1+c4h8oh-4o2 = c4h8oh-1o+c4h8oh-4o 7.000E+12 0.00 -1.000E+03 ! c4h8oh-2+c4h8oh-1o2 = c4h8oh-2o+c4h8oh-1o 7.000E+12 0.00 -1.000E+03 c4h8oh-2+c4h8oh-2o2 = c4h8oh-2o+c4h8oh-2o 7.000E+12 0.00 -1.000E+03 c4h8oh-2+c4h8oh-3o2 = c4h8oh-2o+c4h8oh-3o 7.000E+12 0.00 -1.000E+03 c4h8oh-2+c4h8oh-4o2 = c4h8oh-2o+c4h8oh-4o 7.000E+12 0.00 -1.000E+03 ! c4h8oh-3+c4h8oh-1o2 = c4h8oh-3o+c4h8oh-1o 7.000E+12 0.00 -1.000E+03 c4h8oh-3+c4h8oh-2o2 = c4h8oh-3o+c4h8oh-2o 7.000E+12 0.00 -1.000E+03 c4h8oh-3+c4h8oh-3o2 = c4h8oh-3o+c4h8oh-3o 7.000E+12 0.00 -1.000E+03 c4h8oh-3+c4h8oh-4o2 = c4h8oh-3o+c4h8oh-4o 7.000E+12 0.00 -1.000E+03 ! c4h8oh-4+c4h8oh-1o2 = c4h8oh-4o+c4h8oh-1o 7.000E+12 0.00 -1.000E+03 c4h8oh-4+c4h8oh-2o2 = c4h8oh-4o+c4h8oh-2o 7.000E+12 0.00 -1.000E+03 c4h8oh-4+c4h8oh-3o2 = c4h8oh-4o+c4h8oh-3o 7.000E+12 0.00 -1.000E+03 c4h8oh-4+c4h8oh-4o2 = c4h8oh-4o+c4h8oh-4o 7.000E+12 0.00 -1.000E+03 ! !Class 13 R + HO2 = RO + OH ! c4h8oh-1+ho2 = c4h8oh-1o+oh 7.000E+12 0.00 -1.000E+03 c4h8oh-2+ho2 = c4h8oh-2o+oh 7.000E+12 0.00 -1.000E+03 c4h8oh-3+ho2 = c4h8oh-3o+oh 7.000E+12 0.00 -1.000E+03 c4h8oh-4+ho2 = c4h8oh-4o+oh 7.000E+12 0.00 -1.000E+03 ! ! !Class 14 R + CH3O2 = RO + OH ! c4h8oh-1+ch3o2 = c4h8oh-1o+ch3o 7.000E+12 0.00 -1.000E+03 c4h8oh-2+ch3o2 = c4h8oh-2o+ch3o 7.000E+12 0.00 -1.000E+03 c4h8oh-3+ch3o2 = c4h8oh-3o+ch3o 7.000E+12 0.00 -1.000E+03 c4h8oh-4+ch3o2 = c4h8oh-4o+ch3o 7.000E+12 0.00 -1.000E+03 ! ! Class 15 RO2=QOOH isomerization c4h8oh-1o2<=>c4h7oh-1ooh-2 2.000e+11 0.000 2.845e+04 !5s beta, +2kcal c4h8oh-1o2<=>c4h7oh-1ooh-3 2.500e+10 0.000 2.045e+04 !6s c4h8oh-1o2<=>c4h7oh-1ooh-4 4.688e+09 0.000 2.195e+04 !7p ! c4h8oh-2o2<=>c2h5cho+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / c4h8oh-2o2<=>c4h7oh-2ooh-4 3.750e+10 0.000 2.400E+04 !6p c4h8oh-2o2<=>c4h7oh-2ooh-3 2.000e+11 0.000 2.645e+04 !5s c4h8oh-2o2<=>c4h7oh-2ooh-1 2.000e+11 0.000 2.445e+04 !5s, alpha -2kcal ! ! c4h8oh-3o2<=>c4h7oh-3ooh-1 2.500e+10 0.000 1.845e+04 !6s, alpha -2kcal c4h8oh-3o2<=>c4h7oh-3ooh-4 3.000e+11 0.000 2.900e+04 !5p c4h8oh-3o2<=>c4h7oh-3ooh-2 2.000e+11 0.000 2.845e+04 !5s beta, +2kcal ! c4h8oh-4o2<=>c4h7oh-4ooh-3 2.000e+11 0.000 2.645e+04 !5s c4h8oh-4o2<=>c4h7oh-4ooh-2 2.500e+10 0.000 2.245e+04 !6s beta, +2kcal c4h8oh-4o2<=>c4h7oh-4ooh-1 3.120e+09 0.000 1.665e+04 !7s, alpha -2kcal ! ! Class 16 RO2=HO2+alkene c4h8oh-1o2=c4h7oh1-1+ho2 4.308e+36 -7.50 3.951e+04 c4h8oh-2o2=c4h7oh1-1+ho2 4.308e+36 -7.50 3.951e+04 c4h8oh-2o2=c4h7oh2-1+ho2 4.308e+36 -7.50 3.951e+04 c4h8oh-3o2=ho2+c4h7oh2-1 4.308e+36 -7.50 3.951e+04 c4h8oh-3o2=c4h7oh1-4+ho2 4.308e+36 -7.50 3.951e+04 c4h8oh-4o2=ho2+c4h7oh1-4 4.308e+36 -7.50 3.951e+04 ! ! !Class 17 R+R=ROOH+RH c4h8oh-1o2 + ho2 = c4h8oh-1o2h + o2 1.75e+10 0 -3275 c4h8oh-2o2 + ho2 = c4h8oh-2o2h + o2 1.75e+10 0 -3275 c4h8oh-3o2 + ho2 = c4h8oh-3o2h + o2 1.75e+10 0 -3275 c4h8oh-4o2 + ho2 = c4h8oh-4o2h + o2 1.75e+10 0 -3275 ! !Class 18 c4h8oh-1o2 + h2o2 = c4h8oh-1o2h + ho2 2.40e+12 0 1.00e+04 c4h8oh-2o2 + h2o2 = c4h8oh-2o2h + ho2 2.40e+12 0 1.00e+04 c4h8oh-3o2 + h2o2 = c4h8oh-3o2h + ho2 2.40e+12 0 1.00e+04 c4h8oh-4o2 + h2o2 = c4h8oh-4o2h + ho2 2.40e+12 0 1.00e+04 ! ! Class 19 c4h8oh-1o2 + ch3o2 = c4h8oh-1o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-2o2 + ch3o2 = c4h8oh-2o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-3o2 + ch3o2 = c4h8oh-3o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-4o2 + ch3o2 = c4h8oh-4o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! Class 20 c4h8oh-1o2 + c4h8oh-1o2 = c4h8oh-1o + c4h8oh-1o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-1o2 + c4h8oh-2o2 = c4h8oh-1o + c4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-1o2 + c4h8oh-3o2 = c4h8oh-1o + c4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-1o2 + c4h8oh-4o2 = c4h8oh-1o + c4h8oh-4o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! c4h8oh-2o2 + c4h8oh-2o2 = c4h8oh-2o + c4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-2o2 + c4h8oh-3o2 = c4h8oh-2o + c4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-2o2 + c4h8oh-4o2 = c4h8oh-2o + c4h8oh-4o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! c4h8oh-3o2 + c4h8oh-3o2 = c4h8oh-3o + c4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-3o2 + c4h8oh-4o2 = c4h8oh-3o + c4h8oh-4o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! c4h8oh-4o2 + c4h8oh-4o2 = c4h8oh-4o + c4h8oh-4o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 21 ROOH=RO+OH c4h8oh-1o2h = c4h8oh-1o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-2o2h = c4h8oh-2o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-3o2h = c4h8oh-3o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h8oh-4o2h = c4h8oh-4o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 22 hocho + nc3h7= c4h8oh-1o 1.00e+11 0.00 11900 c2h5cho + ch2oh= c4h8oh-2o 1.00e+11 0.00 11900 ch3cho + pc2h4oh= c4h8oh-3o 1.00e+11 0.00 11900 ch2o + c3h6oh-1= c4h8oh-4o 1.00e+11 0.00 11900 ! !Class 23 cyclic ether formation c4h7oh-1ooh-2 = c4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c4h7oh-1ooh-3 = c4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c4h7oh-1ooh-4 = c4h7oho1-4 + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / ! c4h7oh-2ooh-1 = c4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c4h7oh-2ooh-3 = c4h7oho2-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c4h7oh-2ooh-4 = c4h7oho2-4 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! c4h7oh-3ooh-1 = c4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c4h7oh-3ooh-2 = c4h7oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c4h7oh-3ooh-4 = c4h7oho3-4 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ! c4h7oh-4ooh-1 = c4h7oho1-4 + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / c4h7oh-4ooh-2 = c4h7oho2-4 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c4h7oh-4ooh-3 = c4h7oho3-4 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ! ! class 24: qooh = olefin + ho2 ! c4h7oh1-1+ho2 = c4h7oh-1ooh-2 1.00e+11 0.00 1.19e+04 c4h7oh1-1+ho2 = c4h7oh-2ooh-1 1.00e+11 0.00 1.19e+04 c4h7oh2-1+ho2 = c4h7oh-2ooh-3 1.00e+11 0.00 1.19e+04 c4h7oh2-1+ho2 = c4h7oh-3ooh-2 1.00e+11 0.00 1.19e+04 c4h7oh1-4+ho2 = c4h7oh-3ooh-4 1.00e+11 0.00 1.19e+04 c4h7oh1-4+ho2 = c4h7oh-4ooh-3 1.00e+11 0.00 1.19e+04 ! ! Class 25 beta decomposition of qooh ! c4h7oh-1ooh-3 = oh+hocho+c3h6 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh-2ooh-4 = oh+hoch2cho+c2h4 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh-3ooh-1 = oh+ch3cho+c2h3oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh-4ooh-2 = oh+ch2o+c3h5oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 26 QOOH + O2 O2QOOH ! c4h7oh-2ooh-1+o2<=>nc4ket12+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / c4h7oh-3ooh-1+o2<=>nc4ket13+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / c4h7oh-4ooh-1+o2<=>nc4ket14+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! c4h7oh-1ooh-2+o2<=>c4h7oh-1ooh-2o2 7.54E+12 0.000 0.000E+00 !secondary c4h7oh-1ooh-3+o2<=>c4h7oh-1ooh-3o2 7.54E+12 0.000 0.000E+00 !secondary c4h7oh-1ooh-4+o2<=>c4h7oh-1ooh-4o2 4.52E+12 0.000 0.000E+00 !primary ! c4h7oh-2ooh-1+o2<=>c4h7oh-2ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha c4h7oh-2ooh-3+o2<=>c4h7oh-2ooh-3o2 7.54E+12 0.000 0.000E+00 !secondary c4h7oh-2ooh-4+o2<=>c4h7oh-2ooh-4o2 4.52E+12 0.000 0.000E+00 !primary ! c4h7oh-3ooh-1+o2<=>c4h7oh-3ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha c4h7oh-3ooh-2+o2<=>c4h7oh-3ooh-2o2 7.54E+12 0.000 0.000E+00 !secondary c4h7oh-3ooh-4+o2<=>c4h7oh-3ooh-4o2 4.52E+12 0.000 0.000E+00 !primary ! c4h7oh-4ooh-1+o2<=>c4h7oh-4ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha c4h7oh-4ooh-2+o2<=>c4h7oh-4ooh-2o2 7.54E+12 0.000 0.000E+00 !secondary c4h7oh-4ooh-3+o2<=>c4h7oh-4ooh-3o2 7.54E+12 0.000 0.000E+00 !secondary ! ! !Class 27 O2QOOH=ketohydroperoxide+oh and other products ! ! c4h7oh-1ooh-2o2<=>c2h5cho+ho2cho+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / c4h7oh-3ooh-2o2<=>c3ket12+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / c4h7oh-4ooh-2o2<=>c3ket13+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ! ! c4h7oh-1ooh-2o2<=>c4ohket1-2+oh 1.000e+11 0.000 2.145e+04 !5s, alpha -2kcal c4h7oh-1ooh-3o2<=>c4ohket1-3+oh 1.250e+10 0.000 1.545e+04 !6s, alpha -2kcal c4h7oh-1ooh-4o2<=>c4ohket1-4+oh 1.560e+09 0.000 1.365e+04 !7s, alpha -2kcal c4h7oh-2ooh-1o2<=>c4ohket2-1+oh 1.000e+11 0.000 2.545e+04 !5s beta, +2kcal c4h7oh-2ooh-3o2<=>c4ohket2-3+oh 1.000e+11 0.000 2.545e+04 !5s beta, +2kcal c4h7oh-2ooh-4o2<=>c4ohket2-4+oh 1.250e+10 0.000 1.945e+04 !6s beta, +2kcal c4h7oh-3ooh-1o2<=>c4ohket3-1+oh 1.250e+10 0.000 1.745e+04 !6s c4h7oh-3ooh-2o2<=>c4ohket3-2+oh 1.000e+11 0.000 2.345e+04 !5s c4h7oh-3ooh-4o2<=>c4ohket3-4+oh 1.000e+11 0.000 2.345e+04 !5s c4h7oh-4ooh-1o2<=>c4ohket4-1+oh 3.120e+09 0.000 1.895e+04 !7p c4h7oh-4ooh-2o2<=>c4ohket4-2+oh 2.500e+10 0.000 2.100e+04 !6p c4h7oh-4ooh-3o2<=>c4ohket4-3+oh 2.000e+11 0.000 2.600e+04 !5p ! ! !class 28 ketohydroperoxide decomposition c4ohket1-2<=>oh+ocho+c2h5cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket1-3<=>oh+ch2ocho+ch3cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket1-4<=>oh+c2h4+ocho+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket2-1<=>oh+hocho+c2h5co 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket2-3<=>oh+hoch2co+ch3cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket2-4<=>oh+ch2co+ch2oh+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket3-1<=>oh+hocho+ch3coch2 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket3-2<=>oh+hoch2cho+ch3co 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket3-4<=>oh+hoc2h4co+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket4-1<=>oh+hocho+ch2ch2cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket4-2<=>oh+hoch2cho+ch2cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / c4ohket4-3<=>oh+hoc2h4cho+hco 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! ! Class 29 c4h7oho1-2 + oh = c3h5-s + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c4h7oho1-3 + oh = c3h5-a + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c4h7oho1-4 + oh = c3h5-a + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c4h7oho2-3 + oh = c2h3cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c4h7oho2-4 + oh = c2h3cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c4h7oho3-4 + oh = pc2h4oh + ch2co + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ! c4h7oho1-2 + ho2 = c3h5-s + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c4h7oho1-3 + ho2 = c3h5-a + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c4h7oho1-4 + ho2 = c3h5-a + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c4h7oho2-3 + ho2 = c2h3cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c4h7oho2-4 + ho2 = c2h3cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c4h7oho3-4 + ho2 = pc2h4oh + ch2co + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ! ! !Class 30 miscellaneous reactions hoch2cho + o2 = hoch2co+ho2 2.000e+13 0.50 4.220e+04 hoch2cho + oh = hoch2co+h2o 2.690e+10 0.76 -3.400e+02 hoch2cho+h = hoch2co+h2 4.000e+13 0.00 4.200e+03 hoch2cho+o = hoch2co + oh 5.000e+12 0.00 1.790e+03 hoch2cho+ho2 = hoch2co+h2o2 2.800e+12 0.00 1.360e+04 hoch2cho+ch3 = hoch2co+ch4 1.700e+12 0.00 8.440e+03 hoch2cho+ch3o = hoch2co+ch3oh 1.150e+11 0.00 1.280e+03 hoch2cho+ch3o2 = hoch2co+ch3o2h 1.000e+12 0.00 9.500e+03 hoch2co = ch2oh+co 1.000e+11 0.00 9.600e+03 ! hoc2h4cho + o2 = hoc2h4co+ho2 2.000e+13 0.50 4.220e+04 hoc2h4cho + oh = hoc2h4co+h2o 2.690e+10 0.76 -3.400e+02 hoc2h4cho+h = hoc2h4co+h2 4.000e+13 0.00 4.200e+03 hoc2h4cho+o = hoc2h4co + oh 5.000e+12 0.00 1.790e+03 hoc2h4cho+ho2 = hoc2h4co+h2o2 2.800e+12 0.00 1.360e+04 hoc2h4cho+ch3 = hoc2h4co+ch4 1.700e+12 0.00 8.440e+03 hoc2h4cho+ch3o = hoc2h4co+ch3oh 1.150e+11 0.00 1.280e+03 hoc2h4cho+ch3o2 = hoc2h4co+ch3o2h 1.000e+12 0.00 9.500e+03 hoc2h4co = pc2h4oh+co 1.000e+11 0.00 9.600e+03 ! ! ! ! low T mech LLNL rules !isobutanol low T ! Class 11 R+O2 ! ic4h8oh-1+o2<=>ic4h8oh-1o2 1.00E+12 0.000 0.000E+00 !alpha ic4h8oh-2+o2<=>ic4h8oh-2o2 1.410e+13 0.000 0.000e+00 !tertiary ic4h8oh-3+o2<=>ic4h8oh-3o2 4.52E+12 0.000 0.000E+00 !primary ! ! !Class 12 ! ! r + ro2 = ro + ro ! ic4h8oh-1+ic4h8oh-1o2 = ic4h8oh-1o+ic4h8oh-1o 7.000E+12 0.00 -1.000E+03 ic4h8oh-1+ic4h8oh-2o2 = ic4h8oh-1o+ic4h8oh-2o 7.000E+12 0.00 -1.000E+03 ic4h8oh-1+ic4h8oh-3o2 = ic4h8oh-1o+ic4h8oh-3o 7.000E+12 0.00 -1.000E+03 ! ic4h8oh-2+ic4h8oh-1o2 = ic4h8oh-2o+ic4h8oh-1o 7.000E+12 0.00 -1.000E+03 ic4h8oh-2+ic4h8oh-2o2 = ic4h8oh-2o+ic4h8oh-2o 7.000E+12 0.00 -1.000E+03 ic4h8oh-2+ic4h8oh-3o2 = ic4h8oh-2o+ic4h8oh-3o 7.000E+12 0.00 -1.000E+03 ! ic4h8oh-3+ic4h8oh-1o2 = ic4h8oh-3o+ic4h8oh-1o 7.000E+12 0.00 -1.000E+03 ic4h8oh-3+ic4h8oh-2o2 = ic4h8oh-3o+ic4h8oh-2o 7.000E+12 0.00 -1.000E+03 ic4h8oh-3+ic4h8oh-3o2 = ic4h8oh-3o+ic4h8oh-3o 7.000E+12 0.00 -1.000E+03 ! !Class 13 R + HO2 = RO + OH ! ic4h8oh-1+ho2 = ic4h8oh-1o+oh 7.000E+12 0.00 -1.000E+03 ic4h8oh-2+ho2 = ic4h8oh-2o+oh 7.000E+12 0.00 -1.000E+03 ic4h8oh-3+ho2 = ic4h8oh-3o+oh 7.000E+12 0.00 -1.000E+03 ! ! !Class 14 R + CH3O2 = RO + OH ! ic4h8oh-1+ch3o2 = ic4h8oh-1o+ch3o 7.000E+12 0.00 -1.000E+03 ic4h8oh-2+ch3o2 = ic4h8oh-2o+ch3o 7.000E+12 0.00 -1.000E+03 ic4h8oh-3+ch3o2 = ic4h8oh-3o+ch3o 7.000E+12 0.00 -1.000E+03 ! ! Class 15 RO2=QOOH isomerization ! ic4h8oh-1o2<=>ic4h7oh-1ooh-2 1.000e+11 0.000 2.570e+04 !5t, +2kcal ic4h8oh-1o2<=>ic4h7oh-1ooh-3 7.500e+10 0.000 2.400E+04 !6p ! ic4h8oh-2o2<=>ch3coch3+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ic4h8oh-2o2<=>ic4h7oh-2ooh-3 6.000e+11 0.000 2.900e+04 !5p ic4h8oh-2o2<=>ic4h7oh-2ooh-1 2.000e+11 0.000 2.545e+04 !5s, -1kcal ! ic4h8oh-3o2<=>ic4h7oh-3ooh-1 2.500e+10 0.000 1.945e+04 !6s, -1kcal ic4h8oh-3o2<=>ic4h7oh-3ooh-3 3.750e+10 0.000 2.400E+04 !6p ic4h8oh-3o2<=>ic4h7oh-3ooh-2 1.000e+11 0.000 2.570e+04 !5t, +2kcal ! ! ! Class 16 RO2=HO2+alkene ic4h8oh-1o2<=>ic3h6choh+ho2 4.308e+36 -7.50 3.951e+04 ic4h8oh-2o2<=>ic3h6choh+ho2 4.308e+36 -7.50 3.951e+04 ic4h8oh-2o2<=>ic3h5ch2oh+ho2 8.308e+36 -7.50 3.951e+04 !Ax2 since two primaries ic4h8oh-3o2<=>ic3h5ch2oh +ho2 4.308e+36 -7.50 3.951e+04 ! ! ! ! !Class 17 R+R=ROOH+RH ic4h8oh-1o2 + ho2 = ic4h8oh-1o2h + o2 1.75e+10 0 -3275 ic4h8oh-2o2 + ho2 = ic4h8oh-2o2h + o2 1.75e+10 0 -3275 ic4h8oh-3o2 + ho2 = ic4h8oh-3o2h + o2 1.75e+10 0 -3275 !Class 18 ic4h8oh-1o2 + h2o2 = ic4h8oh-1o2h + ho2 2.40e+12 0 1.00e+04 ic4h8oh-2o2 + h2o2 = ic4h8oh-2o2h + ho2 2.40e+12 0 1.00e+04 ic4h8oh-3o2 + h2o2 = ic4h8oh-3o2h + ho2 2.40e+12 0 1.00e+04 !Class 19 ic4h8oh-1o2 + ch3o2 = ic4h8oh-1o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-2o2 + ch3o2 = ic4h8oh-2o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-3o2 + ch3o2 = ic4h8oh-3o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 20 ROO+ROO=RO+RO+OH ic4h8oh-1o2 + ic4h8oh-1o2 = ic4h8oh-1o + ic4h8oh-1o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-1o2 + ic4h8oh-2o2 = ic4h8oh-1o + ic4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-1o2 + ic4h8oh-3o2 = ic4h8oh-1o + ic4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ic4h8oh-2o2 + ic4h8oh-2o2 = ic4h8oh-2o + ic4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-2o2 + ic4h8oh-3o2 = ic4h8oh-2o + ic4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ic4h8oh-3o2 + ic4h8oh-3o2 = ic4h8oh-3o + ic4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 21 ROOH=RO+OH ic4h8oh-1o2h = ic4h8oh-1o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-2o2h = ic4h8oh-2o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4h8oh-3o2h = ic4h8oh-3o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 22 hocho + ic3h7= ic4h8oh-1o 1.00e+11 0.00 11900 ch3coch3 + ch2oh= ic4h8oh-2o 1.00e+11 0.00 11900 ch2o + c3h6oh-2= ic4h8oh-3o 1.00e+11 0.00 11900 ! ! !Class 23 cyclic ether formation ic4h7oh-1ooh-2 = ic4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ic4h7oh-1ooh-3 = ic4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! ic4h7oh-2ooh-1 = ic4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ic4h7oh-2ooh-3 = ic4h7oho2-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! ic4h7oh-3ooh-1 = ic4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ic4h7oh-3ooh-2 = ic4h7oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ic4h7oh-3ooh-3 = ic4h7oho3-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev/ 0.000e+00 0.000 0.000e+00 / ! ! ! ! class 24: qooh = olefin + ho2 ! ic3h6choh+ho2 = ic4h7oh-1ooh-2 1.00e+11 0.00 1.19e+04 ic3h6choh+ho2 = ic4h7oh-2ooh-1 1.00e+11 0.00 1.19e+04 ic3h5ch2oh+ho2 = ic4h7oh-2ooh-3 1.00e+11 0.00 1.19e+04 ic3h5ch2oh+ho2 = ic4h7oh-3ooh-2 1.00e+11 0.00 1.19e+04 ! ! Class 25 beta decomposition of qooh ! ic4h7oh-1ooh-3 = oh+hocho+c3h6 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4h7oh-3ooh-1 = oh+ch2o+c3h5oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4h7oh-3ooh-3 = oh+ch2o+c3h5oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / !Class 26 QOOH + O2 O2QOOH ! ic4h7oh-1ooh-2+o2<=>ic4h7oh-1ooh-2o2 1.410e+13 0.000 0.000e+00 !tertiary ic4h7oh-1ooh-3+o2<=>ic4h7oh-1ooh-3o2 4.52E+12 0.000 0.000E+00 !primary ! ic4h7oh-2ooh-1+o2<=>ic4h7oh-2ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha ic4h7oh-2ooh-3+o2<=>ic4h7oh-2ooh-3o2 4.52E+12 0.000 0.000E+00 !primary ! ic4h7oh-3ooh-1+o2<=>ic4h7oh-3ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha ic4h7oh-3ooh-2+o2<=>ic4h7oh-3ooh-2o2 1.410e+13 0.000 0.000e+00 !tertiary ic4h7oh-3ooh-3+o2<=>ic4h7oh-3ooh-3o2 4.52E+12 0.000 0.000E+00 !primary ! !Class 27 O2QOOH=ketohydroperoxide+oh and other products !Include only one path for alpha site - 2nd Da Silva mech ! ic4h7oh-2ooh-1+o2<=>ic4ketit+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! ic4h7oh-3ooh-1+o2<=>ic4ketii+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! ic4h7oh-1ooh-2o2<=>ch3coch3+ho2cho+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ic4h7oh-3ooh-2o2<=>c3ket21+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ! ic4h7oh-1ooh-2o2<=>ic4ohket1-2+oh 1.000e+11 0.000 2.245e+04 !5s, -1kcal ic4h7oh-1ooh-3o2<=>ic4ohket1-3+oh 1.250e+10 0.000 1.645e+04 !6s, -1kcal ! ic4h7oh-2ooh-1o2<=>ac3h5ooh+hocho+oh 7.500e+10 0.000 2.400E+04 !6p alternate route from primary rev / 0.000E+00 0.00 0.000E+00 / ic4h7oh-2ooh-3o2<=>c3h4-a+ch2o+oh+oh+ho2 2.500e+10 0.000 1.945e+04 !6s, -1kcal alternate route from alpha rev / 0.000E+00 0.00 0.000E+00 / ! ic4h7oh-3ooh-1o2<=>ic4ohket3-1+oh 2.500e+10 0.000 2.100e+04 !6p ic4h7oh-3ooh-2o2<=>ic4ohket3-2+oh 2.000e+11 0.000 2.600e+04 !5p ic4h7oh-3ooh-3o2<=>ic4ohket3-3+oh 2.500e+10 0.000 2.100e+04 !6p ! ! !class 28 ketohydroperoxide decomposition ! ic4ohket1-2<=>oh+ocho+ch3coch3 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4ohket1-3<=>oh+oh+ch3chco+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4ohket3-1<=>oh+hocho+ch2ch2cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4ohket3-2<=>oh+hoc2h4co+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ic4ohket3-3<=>oh+hoc2h4cho+hco 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! ! Class 29 ic4h7oho1-2 + oh = c3h5-s + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic4h7oho1-3 + oh = c3h5-a + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic4h7oho2-3 + oh = ch2o + ch2cch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic4h7oho3-3 + oh = ch2o + ch2cch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ! ic4h7oho1-2 + ho2 = c3h5-s + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic4h7oho1-3 + ho2 = c3h5-a + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic4h7oho2-3 + ho2 = ch2o + ch2cch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic4h7oho3-3 + ho2 = ch2o + ch2cch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ! ! ! ! ! ! low T mech LLNL rules !tert-butanol low T ! Class 11 R+O2 ! tc4h8oh+o2<=>tc4h8oh-o2 4.52E+12 0.000 0.000E+00 !primary rev / 2.849e+20 -1.642 3.443e+04 / !primary -1.5 kcal ! !Class 12 ! ! r + ro2 = ro + ro ! tc4h8oh+tc4h8oh-o2 = tc4h8oh-o+tc4h8oh-o 7.000E+12 0.00 -1.000E+03 ! ! !Class 13 R + HO2 = RO + OH ! tc4h8oh+ho2 = tc4h8oh-o+oh 7.000E+12 0.00 -1.000E+03 ! ! !Class 14 R + CH3O2 = RO + OH ! tc4h8oh+ch3o2 = tc4h8oh-o+ch3o 7.000E+12 0.00 -1.000E+03 ! ! Class 15 RO2=QOOH isomerization tc4h8oh-o2<=>tc4h7oh-ooh 7.500e+10 0.000 2.700E+04 !6p, +3kcal ! tc4h8oh-o2<=>ch3coch3+ch2o+oh 2.300e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / tc4h8oh-o2<=>c3ket12+ch3 0.200e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ! ! ! ! Class 16 RO2=HO2+alkene ! none exist for tert-butanol ! ! !Class 17 R+R=ROOH+RH tc4h8oh-o2 + ho2 = tc4h8oh-o2h + o2 1.75e+10 0 -3275 ! !Class 18 tc4h8oh-o2 + h2o2 = tc4h8oh-o2h + ho2 2.40e+12 0 1.00e+04 ! !Class 19 tc4h8oh-o2 + ch3o2 = tc4h8oh-o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 20 ROO+ROO=RO+RO+OH tc4h8oh-o2 + tc4h8oh-o2 = tc4h8oh-o + tc4h8oh-o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 21 ROOH=RO+OH tc4h8oh-o2h = tc4h8oh-o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 22 ch2o + ic3h6oh= tc4h8oh-o 1.00e+11 0.00 11900 ! ! !Class 23 cyclic ether formation tc4h7oh-ooh = tc4h7oho + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! ! ! class 24: qooh = olefin + ho2 ! ! none exist for tert-butanol ! ! Class 25 beta decomposition of qooh ! tc4h7oh-ooh = oh+ch2o+ic3h5oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / !Class 26 QOOH + O2 O2QOOH ! tc4h7oh-ooh+o2<=>tc4h7oh-ooh-o2 4.52E+12 0.000 0.000E+00 !primary rev / 2.849e+20 -1.642 3.443e+04 / !primary -1.5 kcal ! !Class 27 O2QOOH=ketohydroperoxide+oh and other products ! ! tc4h7oh-ooh-o2<=>c3ket21+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ! tc4h7oh-ooh-o2<=>tc4ohket+oh 2.500e+10 0.000 2.400e+04 !6p, +3kcal ! !class 28 ketohydroperoxide decomposition, not real products, simplified tc4ohket<=>oh+hoc2h4co+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! ! ! Class 29 not real products, simplified tc4h7oho + oh = ch2o + ch2cch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ! tc4h7oho + ho2 = ch2o + ch2cch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ! ! ! ! low T mech LLNL rules ! ! s-butanol ! Class 11 R+O2 ! sc4h8oh-1+o2<=>sc4h8oh-1o2 1.00E+12 0.000 0.000E+00 !alpha sc4h8oh-2+o2<=>sc4h8oh-2o2 7.54E+12 0.000 0.000E+00 !secondary sc4h8oh-3+o2<=>sc4h8oh-3o2 4.52E+12 0.000 0.000E+00 !primary sc4h8ohm+o2<=>sc4h8oh-mo2 4.52E+12 0.000 0.000E+00 !primary ! ! ! Class 12 ! ! r + ro2 = ro + ro ! sc4h8oh-1+sc4h8oh-1o2 = sc4h8oh-1o+sc4h8oh-1o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1+sc4h8oh-2o2 = sc4h8oh-1o+sc4h8oh-2o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1+sc4h8oh-3o2 = sc4h8oh-1o+sc4h8oh-3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1+sc4h8oh-mo2 = sc4h8oh-1o+sc4h8oh-mo 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8oh-2+sc4h8oh-1o2 = sc4h8oh-2o+sc4h8oh-1o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2+sc4h8oh-2o2 = sc4h8oh-2o+sc4h8oh-2o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2+sc4h8oh-3o2 = sc4h8oh-2o+sc4h8oh-3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2+sc4h8oh-mo2 = sc4h8oh-2o+sc4h8oh-mo 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8oh-3+sc4h8oh-1o2 = sc4h8oh-3o+sc4h8oh-1o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3+sc4h8oh-2o2 = sc4h8oh-3o+sc4h8oh-2o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3+sc4h8oh-3o2 = sc4h8oh-3o+sc4h8oh-3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3+sc4h8oh-mo2 = sc4h8oh-3o+sc4h8oh-mo 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8ohm+sc4h8oh-1o2 = sc4h8oh-mo+sc4h8oh-1o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8ohm+sc4h8oh-2o2 = sc4h8oh-mo+sc4h8oh-2o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8ohm+sc4h8oh-3o2 = sc4h8oh-mo+sc4h8oh-3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8ohm+sc4h8oh-mo2 = sc4h8oh-mo+sc4h8oh-mo 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 13 R + HO2 = RO + OH ! sc4h8oh-1+ho2 = sc4h8oh-1o+oh 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2+ho2 = sc4h8oh-2o+oh 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3+ho2 = sc4h8oh-3o+oh 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8ohm+ho2 = sc4h8oh-mo+oh 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 14 R + CH3O2 = RO + OH ! sc4h8oh-1+ch3o2 = sc4h8oh-1o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2+ch3o2 = sc4h8oh-2o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3+ch3o2 = sc4h8oh-3o+ch3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8ohm+ch3o2 = sc4h8oh-mo+ch3o 7.000E+12 0.00 -1.000E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! Class 15 RO2=QOOH isomerization sc4h8oh-1o2<=>sc4h7oh-1ooh-2 2.000e+11 0.000 2.845e+04 !5s +2 kcal sc4h8oh-1o2<=>sc4h7oh-1ooh-3 3.750e+10 0.000 2.400E+04 !6p sc4h8oh-1o2<=>sc4h7oh-1ooh-m 3.000e+11 0.000 3.000e+04 !5p +1 kcal ! sc4h8oh-2o2<=>ch3cho+ch3cho+oh 2.300e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / sc4h8oh-2o2<=>c3ket12+ch3 0.200e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / sc4h8oh-2o2<=>sc4h7oh-2ooh-m 3.750e+10 0.000 2.500E+04 !6p +1 kcal sc4h8oh-2o2<=>sc4h7oh-2ooh-3 3.000e+11 0.000 2.900e+04 !5p sc4h8oh-2o2<=>sc4h7oh-2ooh-1 1.000e+11 0.000 2.445e+04 !5s, alpha -2kcal ! sc4h8oh-3o2<=>sc4h7oh-3ooh-1 1.2500e+10 0.000 1.845e+04 !6s, alpha -2kcal sc4h8oh-3o2<=>sc4h7oh-3ooh-m 4.688e+09 0.000 2.295E+04 !7p, +1 kcal sc4h8oh-3o2<=>sc4h7oh-3ooh-2 2.000e+11 0.000 2.845e+04 !5s +2 kcal ! sc4h8oh-mo2<=>c2h5cho+ch2o+oh 2.300e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / sc4h8oh-mo2<=>ch2o+hco+c2h5+oh 0.200e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / sc4h8oh-mo2<=>sc4h7oh-mooh-3 4.688e+09 0.000 2.195e+04 !7p sc4h8oh-mo2<=>sc4h7oh-mooh-2 2.500e+10 0.000 2.245e+04 !6s, +2kcal from normal secondary sc4h8oh-mo2<=>sc4h7oh-mooh-1 1.000e+11 0.000 2.445e+04 !5s, alpha -2kcal ! ! Class 16 RO2=HO2+alkene sc4h8oh-1o2=c4h7oh1-2+ho2 4.308e+36 -7.50 3.951e+04 sc4h8oh-1o2=c4h7oh2-2+ho2 4.308e+36 -7.50 3.951e+04 sc4h8oh-2o2=c4h7oh2-2+ho2 4.308e+36 -7.50 3.951e+04 sc4h8oh-2o2=c4h7oh1-3+ho2 4.308e+36 -7.50 3.951e+04 sc4h8oh-3o2=ho2+c4h7oh1-3 4.308e+36 -7.50 3.951e+04 sc4h8oh-mo2=ho2+c4h7oh1-2 4.308e+36 -7.50 3.951e+04 ! ! !Class 17 R+R=ROOH+RH sc4h8oh-1o2 + ho2 = sc4h8oh-1o2h + o2 1.75e+10 0 -3275 sc4h8oh-2o2 + ho2 = sc4h8oh-2o2h + o2 1.75e+10 0 -3275 sc4h8oh-3o2 + ho2 = sc4h8oh-3o2h + o2 1.75e+10 0 -3275 sc4h8oh-mo2 + ho2 = sc4h8oh-mo2h + o2 1.75e+10 0 -3275 ! !Class 18 sc4h8oh-1o2 + h2o2 = sc4h8oh-1o2h + ho2 2.40e+12 0 1.00e+04 sc4h8oh-2o2 + h2o2 = sc4h8oh-2o2h + ho2 2.40e+12 0 1.00e+04 sc4h8oh-3o2 + h2o2 = sc4h8oh-3o2h + ho2 2.40e+12 0 1.00e+04 sc4h8oh-mo2 + h2o2 = sc4h8oh-mo2h + ho2 2.40e+12 0 1.00e+04 ! ! Class 19 sc4h8oh-1o2 + ch3o2 = sc4h8oh-1o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2o2 + ch3o2 = sc4h8oh-2o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3o2 + ch3o2 = sc4h8oh-3o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-mo2 + ch3o2 = sc4h8oh-mo + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! Class 20 sc4h8oh-1o2 + sc4h8oh-1o2 = sc4h8oh-1o + sc4h8oh-1o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1o2 + sc4h8oh-2o2 = sc4h8oh-1o + sc4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1o2 + sc4h8oh-3o2 = sc4h8oh-1o + sc4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-1o2 + sc4h8oh-mo2 = sc4h8oh-1o + sc4h8oh-mo + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8oh-2o2 + sc4h8oh-2o2 = sc4h8oh-2o + sc4h8oh-2o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2o2 + sc4h8oh-3o2 = sc4h8oh-2o + sc4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2o2 + sc4h8oh-mo2 = sc4h8oh-2o + sc4h8oh-mo + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8oh-3o2 + sc4h8oh-3o2 = sc4h8oh-3o + sc4h8oh-3o + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3o2 + sc4h8oh-mo2 = sc4h8oh-3o + sc4h8oh-mo + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! sc4h8oh-mo2 + sc4h8oh-mo2 = sc4h8oh-mo + sc4h8oh-mo + o2 1.400E+16 -1.61 1.860E+03 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 21 ROOH=RO+OH sc4h8oh-1o2h = sc4h8oh-1o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-2o2h = sc4h8oh-2o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-3o2h = sc4h8oh-3o + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h8oh-mo2h = sc4h8oh-mo + oh 1.000e+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! !Class 22 ch3ocho + c2h5 = sc4h8oh-1o 1.00e+11 0.00 11900 ch3cho + sc2h4oh = sc4h8oh-2o 1.00e+11 0.00 11900 ch2o + ic3h6oh = sc4h8oh-3o 1.00e+11 0.00 11900 ch2o + c3h6oh-1= sc4h8oh-mo 1.00e+11 0.00 11900 ! !Class 23 cyclic ether formation sc4h7oh-1ooh-2 = sc4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / sc4h7oh-1ooh-3 = sc4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / sc4h7oh-1ooh-m = sc4h7oho1-m + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ! sc4h7oh-2ooh-1 = sc4h7oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / sc4h7oh-2ooh-3 = sc4h7oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / sc4h7oh-2ooh-m = sc4h7oho2-m + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! sc4h7oh-3ooh-1 = sc4h7oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / sc4h7oh-3ooh-2 = sc4h7oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / sc4h7oh-3ooh-m = sc4h7oho3-m + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / ! sc4h7oh-mooh-1 = sc4h7oho1-m + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / sc4h7oh-mooh-2 = sc4h7oho2-m + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / sc4h7oh-mooh-3 = sc4h7oho3-m + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / ! ! class 24: qooh = olefin + ho2 ! c4h7oh2-2+ho2 = sc4h7oh-1ooh-2 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh1-2+ho2 = sc4h7oh-1ooh-m 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh2-2+ho2 = sc4h7oh-2ooh-1 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh1-3+ho2 = sc4h7oh-2ooh-3 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh1-3+ho2 = sc4h7oh-3ooh-2 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / c4h7oh2-2+ho2 = sc4h7oh-mooh-1 1.00e+11 0.00 1.19e+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! Class 25 beta decomposition of qooh ! sc4h7oh-1ooh-3 = oh+ch3ocho+c2h4 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h7oh-2ooh-m = oh+ch3cho+c2h3oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h7oh-3ooh-1 = oh+ch2o+ic3h5oh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4h7oh-mooh-2 = oh+ch2o+ch3chchoh 1.00E+13 0.00 3.0E+04 rev / 0.000E+00 0.00 0.000E+00 / ! !Class 26 QOOH + O2 O2QOOH ! sc4h7oh-2ooh-1+o2<=>nc4ket23+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! sc4h7oh-3ooh-1+o2<=>nc4ket24+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! sc4h7oh-mooh-1+o2<=>nc4ket21+ho2 3.780E+20 -2.429 3090. PLOG / 0.001 5.260E+17 -1.637 838. / PLOG / 0.01 5.260E+17 -1.637 838. / PLOG / 0.1 5.260E+17 -1.637 838. / PLOG / 1.0 5.280E+17 -1.638 839. / PLOG / 10.0 1.540E+18 -1.771 1120. / PLOG / 100.0 3.780E+20 -2.429 3090. / ! sc4h7oh-1ooh-2+o2<=>sc4h7oh-1ooh-2o2 7.54E+12 0.000 0.000E+00 !secondary sc4h7oh-1ooh-3+o2<=>sc4h7oh-1ooh-3o2 4.52E+12 0.000 0.000E+00 !primary sc4h7oh-1ooh-m+o2<=>sc4h7oh-1ooh-mo2 4.52E+12 0.000 0.000E+00 !primary ! sc4h7oh-2ooh-1+o2<=>sc4h7oh-2ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha sc4h7oh-2ooh-3+o2<=>sc4h7oh-2ooh-3o2 4.52E+12 0.000 0.000E+00 !primary sc4h7oh-2ooh-m+o2<=>sc4h7oh-2ooh-mo2 4.52E+12 0.000 0.000E+00 !primary ! sc4h7oh-3ooh-1+o2<=>sc4h7oh-3ooh-1o2 1.00E+12 0.000 0.000E+00 !alpha sc4h7oh-3ooh-2+o2<=>sc4h7oh-3ooh-2o2 7.54E+12 0.000 0.000E+00 !secondary sc4h7oh-3ooh-m+o2<=>sc4h7oh-3ooh-mo2 4.52E+12 0.000 0.000E+00 !primary ! sc4h7oh-mooh-1+o2<=>sc4h7oh-mooh-1o2 1.00E+12 0.000 0.000E+00 !alpha sc4h7oh-mooh-2+o2<=>sc4h7oh-mooh-2o2 7.54E+12 0.000 0.000E+00 !secondary sc4h7oh-mooh-3+o2<=>sc4h7oh-mooh-3o2 4.52E+12 0.000 0.000E+00 !primary ! ! !Class 27 O2QOOH=ketohydroperoxide+oh and other products !Include only one path for alpha site - 2nd Da Silva mech ! ! sc4h7oh-1ooh-2o2<=>ch3cho+co2+ch3+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate, not real products rev/ 0.000e+00 0.000 0.000e+00 / sc4h7oh-3ooh-2o2<=>ch3cho+ch2o+hco+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate,not real products rev/ 0.000e+00 0.000 0.000e+00 / sc4h7oh-mooh-2o2<=>ch3cho+ch2o+hco+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate, not real products ! sc4h7oh-1ooh-mo2<=>ch3cho+co2+ch3+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate, not real products rev/ 0.000e+00 0.000 0.000e+00 / sc4h7oh-3ooh-mo2<=>ch3cho+ch2o+hco+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate, not real products rev/ 0.000e+00 0.000 0.000e+00 / sc4h7oh-2ooh-mo2<=>ch3cho+ch2o+hco+oh+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate, not real products rev/ 0.000e+00 0.000 0.000e+00 / ! sc4h7oh-2ooh-1o2<=>sc4ohket2-1+oh 1.000e+11 0.000 2.545e+04 !5s, +2 kcal sc4h7oh-2ooh-3o2<=>sc4ohket2-3+oh 1.000e+11 0.000 2.545e+04 !5s, +2 kcal sc4h7oh-2ooh-mo2<=>sc4ohket2-m+oh 1.250e+10 0.000 1.945e+04 !6s, +2kcal ! sc4h7oh-1ooh-2o2<=>sc4ohket2-1+oh 3.750e+10 0.000 2.500e+04 !6p, +1 kcal, alt route from primary, not real products sc4h7oh-1ooh-3o2<=>sc4ohket2-3+oh 4.680+09 0.000 2.295e+04 !7p, +1 kcal, alt route from primary, not real products sc4h7oh-1ooh-mo2<=>sc4ohket2-m+oh 2.500e+10 0.000 2.245e+04 !6s, +2kcal, alt route from secondary, not real products ! sc4h7oh-3ooh-1o2<=>sc4ohket3-1+oh 2.500e+10 0.000 2.100e+04 !6p sc4h7oh-3ooh-2o2<=>sc4ohket3-2+oh 2.000e+11 0.000 2.600e+04 !5p sc4h7oh-3ooh-mo2<=>sc4ohket3-m+oh 3.120e+09 0.000 1.895e+04 !7p sc4h7oh-mooh-1o2<=>sc4ohketm-1+oh 2.000e+11 0.000 2.700e+04 !5p, +1 kcal sc4h7oh-mooh-2o2<=>sc4ohketm-2+oh 2.500e+10 0.000 2.200e+04 !6p, +1 kcal sc4h7oh-mooh-3o2<=>sc4ohketm-3+oh 3.120e+09 0.000 1.995e+04 !7p, +1 kcal ! ! !class 28 ketohydroperoxide decomposition (not real products, simplified) sc4ohket2-1<=>oh+hocho+c2h5co 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohket2-3<=>oh+hoch2co+ch3cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohket2-m<=>oh+ch2co+ch2oh+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohket3-1<=>oh+hocho+ch3coch2 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohket3-2<=>oh+hoch2cho+ch3co 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohket3-m<=>oh+hoc2h4co+ch2o 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohketm-1<=>oh+hocho+ch2ch2cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohketm-2<=>oh+hoch2cho+ch2cho 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / sc4ohketm-3<=>oh+hoc2h4cho+hco 1.000E+16 0.00 3.900E+04 rev / 0.000E+00 0.00 0.000E+00 / ! ! ! Class 29 (not real products, simplified) sc4h7oho1-2 + oh = c3h5-s + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / sc4h7oho1-3 + oh = c3h5-a + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / sc4h7oho1-m + oh = c3h5-a + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / sc4h7oho2-3 + oh = c2h3cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / sc4h7oho2-m + oh = c2h3cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / sc4h7oho3-m + oh = pc2h4oh + ch2co + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ! sc4h7oho1-2 + ho2 = c3h5-s + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / sc4h7oho1-3 + ho2 = c3h5-a + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / sc4h7oho1-m + ho2 = c3h5-a + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / sc4h7oho2-3 + ho2 = c2h3cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / sc4h7oho2-m + ho2 = c2h3cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / sc4h7oho3-m + ho2 = pc2h4oh + ch2co + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ! ! End Sarathy Butanols Mech ! start pentanols mechanism ! ! n-pentanol !! ***************class 1 unimol decomposition with troe fits ***************************** ! nc5h11oh(+m)<=>ch3+c4h8oh-4(+m) 3.790e+24 -2.230 8.807e+04 ! from n-butanol !rev/ 1.582e+13 0.106 9.200e+02 / low /1.7820e+60 -1.2280e+01 8.3980e+04 / troe / 2.3520e-01 7.2400e+02 5.0000e+09 5.0000e+09 / !troe fall-off reaction ! nc5h11oh(+m)<=>c2h5+c3h6oh-3(+m) 3.0820e+24 -2.269 8.8440e+04 ! from n-pentane low / 8.0250e+113 -27.650 9.6450e+04 / troe / 9.7028e-05 2.6840e+02 2.6840e+02 4.7401e+03 / ! nc5h11oh(+m)<=>nc3h7+pc2h4oh(+m) 5.530e+24 -2.230 8.901e+04 ! from n-butanol !rev/ 2.002e+13 0.004 5.140e+02 / low /6.6320e+59 -1.2130e+01 8.4720e+04 / troe / 2.4380e-01 7.4406e+02 5.0000e+09 5.0000e+09 / !troe fall-off reaction ! nc5h11oh(+m)<=>pc4h9+ch2oh(+m) 3.020e+23 -1.880 8.571e+04 ! from n-butanol !rev/ 2.557e+13 -0.024 -2.102e+03 / low /1.4160e+59 -1.1930e+01 8.3980e+04 / troe / 7.6460e-01 8.3440e+09 7.2480e+02 8.2140e+09 / !troe fall-off reaction ! nc5h11oh(+m)<=>oh+c5h11-1(+m) 6.330e+20 -1.370 9.493e+04 ! from n-butanol !rev/ 2.422e+13 -0.003 6.280e+02 / low /6.9020e+51 -1.0210e+01 8.9200e+04 / troe / 7.0300e-01 9.8820e+09 6.3468e+02 1.7860e+09 / !troe fall-off reaction ! nc5h11oh(+m)<=>h+c5h11o-1(+m) 6.040e+14 0.100 1.038e+05 ! from n-butanol !rev/ 9.943e+13 0.004 -1.050e+03 / low /2.4080e+39 -7.0300e+00 9.5960e+04 / troe / 3.8650e-01 5.6491e+02 4.4380e+09 6.7100e+09 / !troe fall-off reaction ! nc5h11oh(+m)<=>c5h10-1+h2o(+m) 3.520e+13 0.000 6.723e+04 ! from n-butanol !rev/ 5.441e+05 1.794 5.830e+04 / low /1.6900e+75 -1.7040e+01 6.4750e+04 / troe / 8.0000e-02 1.0000e+00 9.9240e+09 9.9240e+09 / !troe fall-off reaction ! !********************** unimolecular decomposition of h atoms *********************** h+c5h10oh11 = nc5h11oh 4.00e+13 0.0 0.000 h+c5h10oh12 = nc5h11oh 4.00e+13 0.0 0.000 h+c5h10oh13 = nc5h11oh 4.00e+13 0.0 0.000 h+c5h10oh14 = nc5h11oh 4.00e+13 0.0 0.000 h+c5h10oh15 = nc5h11oh 4.00e+13 0.0 0.000 ! !*********************************************************************************** ! c5h10oh15: c*-c-c-c-c-oh, c5h10oh14: c-c*-c-c-c-oh, c5h10oh13: c-c-c*-c-c-oh, c5h10oh12: c-c-c-c*-c-oh, c5h10oh11: c-c-c-c-c*-oh !*********************************************************************************** !**** h ***** nc5h11oh+h<=>c5h10oh15+h2 1.745e+05 2.690 6.450e+03 nc5h11oh+h<=>c5h10oh14+h2 1.300e+06 2.400 4.471e+03 nc5h11oh+h<=>c5h10oh13+h2 1.300e+06 2.400 4.471e+03 nc5h11oh+h<=>c5h10oh12+h2 1.080e+05 2.690 4.440e+03 nc5h11oh+h<=>c5h10oh11+h2 8.789e+04 2.680 2.915e+03 nc5h11oh+h<=>c5h11o-1+h2 9.450e+02 3.140 8.701e+03 !***** oh ****** nc5h11oh+oh<=>c5h10oh15+h2o 5.280e+09 0.97 1.590e+03 nc5h11oh+oh<=>c5h10oh14+h2o 4.670e+07 1.610 -3.500e+01 nc5h11oh+oh<=>c5h10oh13+h2o 1.141e+03 2.87 -2.926e+03 nc5h11oh+oh<=>c5h10oh12+h2o 1.540e+00 3.700 -3.736e+03 nc5h11oh+oh<=>c5h10oh11+h2o 3.610e+03 2.890 -2.291e+03 nc5h11oh+oh<=>c5h11o-1+h2o 5.880e+02 2.820 -5.850e+02 !****** o ******* nc5h11oh+o<=>c5h10oh15+oh 1.046e+06 2.424 4.766e+03 nc5h11oh+o<=>c5h10oh14+oh 5.946e+05 2.439 2.846e+03 nc5h11oh+o<=>c5h10oh13+oh 5.520e+05 2.450 2.830e+03 nc5h11oh+o<=>c5h10oh12+oh 1.440e+05 2.610 3.029e+03 nc5h11oh+o<=>c5h10oh11+oh 1.45e+05 2.470 8.760e+02 nc5h11oh+o<=>c5h11o-1+oh 1.460e-03 4.730 1.727e+03 !******* o2 ******** nc5h11oh+o2 = ho2+c5h10oh15 3.000e+13 0.000 5.234e+04 nc5h11oh+o2 = ho2+c5h10oh14 2.000e+13 0.000 4.980e+04 nc5h11oh+o2 = ho2+c5h10oh13 2.000e+13 0.000 4.980e+04 nc5h11oh+o2 = ho2+c5h10oh12 2.000e+13 0.000 4.980e+04 nc5h11oh+o2 = ho2+c5h10oh11 2.000e+13 0.000 4.680e+04 nc5h11oh+o2 = ho2+c5h11o-1 1.000e+13 0.000 5.634e+04 !******* ho2 ******** nc5h11oh+ho2<=>c5h10oh15+h2o2 2.040e+01 3.590 1.716e+04 nc5h11oh+ho2<=>c5h10oh14+h2o2 6.320e+01 3.370 1.372e+04 nc5h11oh+ho2<=>c5h10oh13+h2o2 2.76e-04 4.760 1.185e+04 nc5h11oh+ho2<=>c5h10oh12+h2o2 7.510e-03 4.520 1.471e+04 nc5h11oh+ho2<=>c5h10oh11+h2o2 3.50e-05 5.260 8.268e+03 nc5h11oh+ho2<=>c5h11o-1+h2o2 6.470e-07 5.300 1.053e+04 !******* ch3 ******* nc5h11oh+ch3<=>c5h10oh15+ch4 4.520e-01 3.650 7.154e+03 nc5h11oh+ch3<=>c5h10oh14+ch4 8.400e+04 2.133 7.574e+03 nc5h11oh+ch3<=>c5h10oh13+ch4 1.510e+00 3.460 5.481e+03 nc5h11oh+ch3<=>c5h10oh12+ch4 8.020e+00 3.230 6.461e+03 nc5h11oh+ch3<=>c5h10oh11+ch4 1.993e+01 3.370 7.634e+03 nc5h11oh+ch3<=>c5h11o-1+ch4 1.020e+00 3.570 8.221e+03 !******* hco *********** nc5h11oh+hco<=>c5h10oh15+ch2o 1.020e+05 2.500 1.844e+04 nc5h11oh+hco<=>c5h10oh14+ch2o 1.090e+07 1.900 1.701e+04 nc5h11oh+hco<=>c5h10oh13+ch2o 1.090e+07 1.900 1.701e+04 nc5h11oh+hco<=>c5h10oh12+ch2o 5.160e+05 2.250 1.676e+04 nc5h11oh+hco<=>c5h10oh11+ch2o 1.000e+07 1.900 1.700e+04 nc5h11oh+hco<=>c5h11o-1+ch2o 3.400e+04 2.500 1.350e+04 !********* ch2oh ******** nc5h11oh+ch2oh<=>c5h10oh15+ch3oh 1.010e+02 2.950 1.397e+04 nc5h11oh+ch2oh<=>c5h10oh14+ch3oh 6.020e+01 2.950 1.198e+04 nc5h11oh+ch2oh<=>c5h10oh13+ch3oh 6.020e+01 2.950 1.198e+04 nc5h11oh+ch2oh<=>c5h10oh12+ch3oh 1.530e+01 3.110 1.221e+04 nc5h11oh+ch2oh<=>c5h10oh11+ch3oh 6.000e+01 2.950 1.200e+04 nc5h11oh+ch2oh<=>c5h11o-1+ch3oh 1.200e+02 2.760 1.080e+04 !******** ch3o ********** nc5h11oh+ch3o<=>c5h10oh15+ch3oh 1.500e+11 0.000 7.000e+03 nc5h11oh+ch3o<=>c5h10oh14+ch3oh 1.100e+11 0.000 5.000e+03 nc5h11oh+ch3o<=>c5h10oh13+ch3oh 1.450e+11 0.000 4.571e+03 nc5h11oh+ch3o<=>c5h10oh12+ch3oh 3.020e+10 0.180 4.703e+03 nc5h11oh+ch3o<=>c5h10oh11+ch3oh 1.500e+11 0.000 4.500e+03 nc5h11oh+ch3o<=>c5h11o-1+ch3oh 2.300e+10 0.000 2.900e+03 !******* ch3o2 ******** nc5h11oh+ch3o2<=>c5h10oh15+ch3o2h 0.693e+00 3.970 1.828e+04 nc5h11oh+ch3o2<=>c5h10oh14+ch3o2h 1.0185e+01 3.580 1.481e+04 nc5h11oh+ch3o2<=>c5h10oh13+ch3o2h 7.880e-05 4.700 1.147e+04 nc5h11oh+ch3o2<=>c5h10oh12+ch3o2h 5.360e-04 4.660 1.352e+04 nc5h11oh+ch3o2<=>c5h10oh11+ch3o2h 2.550e-02 4.340 9.022e+03 nc5h11oh+ch3o2<=>c5h11o-1+ch3o2h 5.600e-03 4.120 1.673e+04 !******** c2h5 ******** nc5h11oh+c2h5<=>c5h10oh15+c2h6 5.010e+10 0.00 1.340e+04 !4.620e-01 3.650 9.142e+03 nc5h11oh+c2h5<=>c5h10oh14+c2h6 5.010e+10 0.00 1.040e+04 !4.620e-01 3.650 9.142e+03 nc5h11oh+c2h5<=>c5h10oh13+c2h6 5.010e+10 0.00 1.040e+04 !1.210e+00 3.460 7.471e+03 nc5h11oh+c2h5<=>c5h10oh12+c2h6 5.010e+10 0.00 1.040e+04 !7.660e+00 3.110 1.221e+04 nc5h11oh+c2h5<=>c5h10oh11+c2h6 2.010e+11 0.00 7.900e+03 !5.000e+10 0.000 1.040e+04 nc5h11oh+c2h5<=>c5h11o-1+c2h6 1.670e10 0.00 1.340e+04 !1.000e+11 0.000 9.200e+03 ! !*********************** isomerization reactions ********************************************************** ! c5h11o-1<=>c5h10oh14 1.32e-01 3.632 2.689e+03 c5h11o-1<=>c5h10oh13 5.32e-10 6.204 6.710e+03 c5h11o-1<=>c5h10oh15 5.32e-10 6.204 6.710e+03 c5h10oh15<=>c5h10oh11 1.386e+09 0.98 3.376e+04 c5h10oh15<=>c5h10oh12 2.541e+09 0.35 1.976e+04 c5h10oh14<=>c5h10oh11 9.587e+08 1.39 3.970e+04 ! ! ! !************************ class 4 beta scission rxns **************************************************************** ! c5h9oh1-4: c=c-c-c-c-oh, c5h9oh1-3: c-c=c-c-c-oh, c5h9oh1-2: c-c-c=c-c-oh, c5h9oh1-1: c-c-c-c=c-oh, c5h10o: c-c-c-c-c=o ! c2h4+c3h6oh-3<=>c5h10oh15 8.8e+03 2.480 6.13e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 h+c5h9oh1-4<=>c5h10oh15 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7/ c3h6+pc2h4oh<=>c5h10oh14 8.8e+03 2.480 6.13e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 h+c5h9oh1-4<=>c5h10oh14 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7/ h+c5h9oh1-3<=>c5h10oh14 4.24e+11 0.51 1.23e+03 !ref henry h addition to c3h6 to produce ic3h7 ! c4h8-1+ch2oh<=>c5h10oh13 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 c4h7oh1-4+ch3<=>c5h10oh13 1.76e+04 2.48 6.13e+03 !ref henry ch3 addition to c3h6 to produce 2c4h9 h+c5h9oh1-3<=>c5h10oh13 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7 h+c5h9oh1-2<=>c5h10oh13 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7/ ! c5h10-1+oh<=>c5h10oh12 9.93e+11 0.00 -9.60e+02 !ref black oh addition to 1c4h8 c3h5oh+c2h5<=>c5h10oh12 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 h+c5h9oh1-2<=>c5h10oh12 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7/ h+c5h9oh1-1<=>c5h10oh12 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7/ ! c2h3oh+nc3h7<=>c5h10oh11 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 nc4h9cho+h<=>c5h10oh11 8.000e+12 0.000 9.500e+03 !!ref:analogy with ch3choh --> ch3cho + h. natarajan & bhaskaran symp. intl. shock 130.400 3.543e+04 c5h9oh1-1+h<=>c5h10oh11 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! h+nc4h9cho<=>c5h11o-1 1.000e+12 0.00 5.860e+03 pc4h9+ch2o<=>c5h11o-1 5.000e+10 0.00 3.457e+03 ! !********************* pentenol chemistry *********************************************** ! ! !*** class 5 h-abstraction from enols*** ! allylic h-abstraction dominant, taken from pentene ! c5h8oh43: c--c--c-c-c-oh c5h8oh32: c-c--c--c-c-oh c5h8oh21: c-c-c--c--c-oh c5h9oh1-4+h<=>c5h8oh43+h2 3.376e+05 2.360 2.070e+02 c5h9oh1-4+o<=>c5h8oh43+oh 6.600e+05 2.430 1.210e+03 c5h9oh1-4+oh<=>c5h8oh43+h2o 2.764e+04 2.640 -1.919e+03 c5h9oh1-4+ch3<=>c5h8oh43+ch4 3.690e+00 3.310 4.002e+03 c5h9oh1-4+ho2<=>c5h8oh43+h2o2 4.820e+03 2.550 1.053e+04 c5h9oh1-4+ch3o2<=>c5h8oh43+ch3o2h 4.820e+03 2.550 1.053e+04 c5h9oh1-4+ch3o<=>c5h8oh43+ch3oh 4.000e+01 2.900 8.609e+03 c5h9oh1-4+o2<=>c5h8oh43+ho2 2.000e+13 0.000 4.964e+04 ! c5h9oh1-3+h<=>c5h8oh32+h2 3.376e+05 2.360 2.070e+02 c5h9oh1-3+o<=>c5h8oh32+oh 9.900e+05 2.430 1.210e+03 !different from c5h9oh4+o c5h9oh1-3+oh<=>c5h8oh32+h2o 2.764e+04 2.640 -1.919e+03 c5h9oh1-3+ch3<=>c5h8oh32+ch4 3.690e+00 3.310 4.002e+03 c5h9oh1-3+ho2<=>c5h8oh32+h2o2 4.820e+03 2.550 1.053e+04 c5h9oh1-3+ch3o2<=>c5h8oh32+ch3o2h 4.820e+03 2.550 1.053e+04 c5h9oh1-3+ch3o<=>c5h8oh32+ch3oh 4.000e+01 2.900 8.609e+03 c5h9oh1-3+o2<=>c5h8oh32+ho2 2.200e+12 0.000 3.722e+04 !different from c5h9oh4+o ! c5h9oh1-2+h<=>c5h8oh32+h2 3.376e+05 2.360 2.070e+02 c5h9oh1-2+o<=>c5h8oh32+oh 9.900e+05 2.430 1.210e+03 !different from c5h9oh4+o c5h9oh1-2+oh<=>c5h8oh32+h2o 2.764e+04 2.640 -1.919e+03 c5h9oh1-2+ch3<=>c5h8oh32+ch4 3.690e+00 3.310 4.002e+03 c5h9oh1-2+ho2<=>c5h8oh32+h2o2 4.820e+03 2.550 1.053e+04 c5h9oh1-2+ch3o2<=>c5h8oh32+ch3o2h 4.820e+03 2.550 1.053e+04 c5h9oh1-2+ch3o<=>c5h8oh32+ch3oh 4.000e+01 2.900 8.609e+03 c5h9oh1-2+o2<=>c5h8oh32+ho2 2.200e+12 0.000 3.722e+04 !different from c5h9oh4+o ! c5h9oh1-1+h<=>c5h8oh21+h2 3.376e+05 2.360 2.070e+02 c5h9oh1-1+o<=>c5h8oh21+oh 9.900e+05 2.430 1.210e+03 !different from c5h9oh4+o c5h9oh1-1+oh<=>c5h8oh21+h2o 2.764e+04 2.640 -1.919e+03 c5h9oh1-1+ch3<=>c5h8oh21+ch4 3.690e+00 3.310 4.002e+03 c5h9oh1-1+ho2<=>c5h8oh21+h2o2 4.820e+03 2.550 1.053e+04 c5h9oh1-1+ch3o2<=>c5h8oh21+ch3o2h 4.820e+03 2.550 1.053e+04 c5h9oh1-1+ch3o<=>c5h8oh21+ch3oh 4.000e+01 2.900 8.609e+03 c5h9oh1-1+o2<=>c5h8oh21+ho2 2.200e+12 0.000 3.722e+04 !different from c5h9oh4+o ! !*** class 6 keto-enol isomerizations *** ! c5h9oh1-1+ho2<=>nc4h9cho+ho2 1.490e+05 1.67 6.810e+03 ! ! formic acid catalyzed keto-enol isomerization c5h9oh1-1+ hocho<=>nc4h9cho+hocho 2.81e-02 3.286 -4509 rev / 7.04e+04 1.209 556 / ! !**** class 7 h addition to butenols****** ! ! c5h9oh1-1+h<=>c5h10-1+oh 6.26e+13 0.00 4.500e+03 c5h9oh1-1+h<=>c2h3oh+nc3h7 6.26e+13 0.00 4.500e+03 ! c5h9oh1-2+h<=>c5h10-1+oh 6.26e+13 0.00 4.500e+03 c5h9oh1-2+h<=>c4h8-1+ch2oh 6.26e+13 0.00 4.500e+03 ! c5h9oh1-3+h<=>c3h6+pc2h4oh 6.26e+13 0.00 4.500e+03 c5h9oh1-3+h<=>c4h8-1+ch2oh 6.26e+13 0.00 4.500e+03 ! c5h9oh1-4+h<=>c2h4+c3h6oh-1 6.26e+13 0.00 4.500e+03 c5h9oh1-4+h<=>c3h6+pc2h4oh 6.26e+13 0.00 4.500e+03 ! !**** class 8 beta-scission of pentenol radicals ****** ! c5h8oh43<=>c4h6+ch2oh 7.554e+14 -0.520 3.852e+04 !pentene c5h91-3<=>c4h6+ch3 rev/ 1.000e+11 0.000 7.800e+03 / c5h8oh43<=>c5h7oh42+h 4.733e+11 0.636 4.264e+04 !c5h91-3<=>c5h81-3+h rev/ 2.500e+11 0.510 2.620e+03 / ! c5h8oh32<=>c5h7oh42+h 2.015e+15 -0.340 4.603e+04 !c5h92-4<=>c5h81-3+h rev/ 1.000e+13 0.000 1.200e+03 / c5h8oh32<=>c5h81-3+oh 7.035e+16 -1.012 3.607e+04 !butenol c4h6oh1-32<=>c4h6+oh rev/ 9.930e+11 0.000 -9.600e+02 / c5h8oh32<=>c5h7oh13+h 4.733e+11 0.636 4.264e+04 !bond energy of hoc-h closer to secondary than to primary -> c5h91-3<=>c5h81-3+h rev/ 2.500e+11 0.510 2.620e+03 / ! c5h8oh21<=>c5h7oh13+h 4.733e+11 0.636 4.264e+04 !c5h91-3<=>c5h81-3+h rev/ 2.500e+11 0.510 2.620e+03 / c5h8oh21<=>ch3+c4h5oh-13 7.554e+14 -0.520 3.852e+04 !pentene c5h91-3<=>c4h6+ch3 rev/ 1.000e+11 0.000 7.800e+03 / ! ! decomposition of di-pentenols (simplified) c5h7oh42<=>c4h5-n+ch2oh 5.610e+21 -1.612 1.060e+05 !c4h5oh-13<=>c4h5-n+oh rev/ 1.000e+13 0.000 0.000e+00 / c5h7oh13<=>c3h5-s+ch2cho 2.816e+24 -2.381 9.013e+04 !c4h5oh-13<=>c2h3+ch2cho rev/ 1.000e+13 0.000 0.000e+00 / ! *** class 9 decomposition of enols *** ! c5h9oh1-4<=>c5h91-5+oh 2.367e+20 -1.189 9.434e+04 !butenol c4h7oh1-4<=>c4h71-4+oh c5h9oh1-3<=>c5h92-5+oh 2.367e+20 -1.189 9.434e+04 !butenol c4h7oh1-4<=>c4h71-4+oh c5h9oh1-2<=>c5h91-3+oh 2.367e+20 -1.189 9.434e+04 !butenol c4h7oh2-1<=>c4h71-3+oh c5h9oh1-1<=>c5h91-3+oh 5.887e+19 -0.956 9.595e+04 !butenol c4h7oh1-1<=>c4h71-1+oh ! c5h9oh1-1<=>nc3h7+ch2cho 2.214e+22 -1.576 9.752e+04 !butenol c4h7oh1-1<=>c2h5+ch2cho c5h9oh1-2<=>c4h71-1+ch2oh 6.644e+19 -1.132 7.459e+04 !butenol c4h7oh2-1<=>c3h5-a+ch2oh c5h9oh1-3<=>c3h5-a+pc2h4oh 6.644e+19 -1.132 7.459e+04 ! butenol c4h7oh1-4<=>c2h3+pc2h4oh pentane c5h10-1<=> ?? not in the model c5h9oh1-4<=>c3h5-a+pc2h4oh 9.864e+21 -2.086 7.506e+04 ! pentane c5h10-1<=>c2h5+c3h5-a ! ! class 10 1-hydroxypentyl + o2 reactions to be included in high t mech, treat as reversible c5h10oh11+o2<=>nc4h9cho+ho2 3.780E+20 -2.429 3090. !Mani added da Silva ch3choh+o2<=>ch3cho+ho2 PLOG / 0.001 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.01 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.1 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 1.0 1.315E+18 -1.638 839. / !afactor *2.5 PLOG / 10.0 3.850E+18 -1.771 1120. / !afactor *2.5 PLOG / 100.0 1.512E+20 -2.429 3090. / !afactor /2.5 ! !low t mech ! ! n-pentanol ! class 11 r+o2 ! c5h10oh11+o2<=>c5h10oh-1o2 1.00e+12 0.000 0.000e+00 !alpha c5h10oh12+o2<=>c5h10oh-2o2 7.54e+12 0.000 0.000e+00 !secondary c5h10oh13+o2<=>c5h10oh-3o2 7.54e+12 0.000 0.000e+00 !secondary c5h10oh14+o2<=>c5h10oh-4o2 7.54e+12 0.000 0.000e+00 !secondary c5h10oh15+o2<=>c5h10oh-5o2 4.52e+12 0.000 0.000e+00 !primary ! ! class 12 ! ! r + ro2 = ro + ro ! c5h10oh11+c5h10oh-1o2 = c5h10oh-1o+c5h10oh-1o 7.000e+12 0.00 -1.000e+03 c5h10oh11+c5h10oh-2o2 = c5h10oh-1o+c5h10oh-2o 7.000e+12 0.00 -1.000e+03 c5h10oh11+c5h10oh-3o2 = c5h10oh-1o+c5h10oh-3o 7.000e+12 0.00 -1.000e+03 c5h10oh11+c5h10oh-4o2 = c5h10oh-1o+c5h10oh-4o 7.000e+12 0.00 -1.000e+03 c5h10oh11+c5h10oh-5o2 = c5h10oh-1o+c5h10oh-5o 7.000e+12 0.00 -1.000e+03 ! c5h10oh12+c5h10oh-1o2 = c5h10oh-2o+c5h10oh-1o 7.000e+12 0.00 -1.000e+03 c5h10oh12+c5h10oh-2o2 = c5h10oh-2o+c5h10oh-2o 7.000e+12 0.00 -1.000e+03 c5h10oh12+c5h10oh-3o2 = c5h10oh-2o+c5h10oh-3o 7.000e+12 0.00 -1.000e+03 c5h10oh12+c5h10oh-4o2 = c5h10oh-2o+c5h10oh-4o 7.000e+12 0.00 -1.000e+03 c5h10oh12+c5h10oh-5o2 = c5h10oh-2o+c5h10oh-5o 7.000e+12 0.00 -1.000e+03 ! c5h10oh13+c5h10oh-1o2 = c5h10oh-3o+c5h10oh-1o 7.000e+12 0.00 -1.000e+03 c5h10oh13+c5h10oh-2o2 = c5h10oh-3o+c5h10oh-2o 7.000e+12 0.00 -1.000e+03 c5h10oh13+c5h10oh-3o2 = c5h10oh-3o+c5h10oh-3o 7.000e+12 0.00 -1.000e+03 c5h10oh13+c5h10oh-4o2 = c5h10oh-3o+c5h10oh-4o 7.000e+12 0.00 -1.000e+03 c5h10oh13+c5h10oh-5o2 = c5h10oh-3o+c5h10oh-5o 7.000e+12 0.00 -1.000e+03 ! c5h10oh14+c5h10oh-1o2 = c5h10oh-4o+c5h10oh-1o 7.000e+12 0.00 -1.000e+03 c5h10oh14+c5h10oh-2o2 = c5h10oh-4o+c5h10oh-2o 7.000e+12 0.00 -1.000e+03 c5h10oh14+c5h10oh-3o2 = c5h10oh-4o+c5h10oh-3o 7.000e+12 0.00 -1.000e+03 c5h10oh14+c5h10oh-4o2 = c5h10oh-4o+c5h10oh-4o 7.000e+12 0.00 -1.000e+03 c5h10oh14+c5h10oh-5o2 = c5h10oh-4o+c5h10oh-5o 7.000e+12 0.00 -1.000e+03 ! c5h10oh15+c5h10oh-1o2 = c5h10oh-5o+c5h10oh-1o 7.000e+12 0.00 -1.000e+03 c5h10oh15+c5h10oh-2o2 = c5h10oh-5o+c5h10oh-2o 7.000e+12 0.00 -1.000e+03 c5h10oh15+c5h10oh-3o2 = c5h10oh-5o+c5h10oh-3o 7.000e+12 0.00 -1.000e+03 c5h10oh15+c5h10oh-4o2 = c5h10oh-5o+c5h10oh-4o 7.000e+12 0.00 -1.000e+03 c5h10oh15+c5h10oh-5o2 = c5h10oh-5o+c5h10oh-5o 7.000e+12 0.00 -1.000e+03 ! !class 13 r + ho2 = ro + oh ! c5h10oh11+ho2 = c5h10oh-1o+oh 7.000e+12 0.00 -1.000e+03 c5h10oh12+ho2 = c5h10oh-2o+oh 7.000e+12 0.00 -1.000e+03 c5h10oh13+ho2 = c5h10oh-3o+oh 7.000e+12 0.00 -1.000e+03 c5h10oh14+ho2 = c5h10oh-4o+oh 7.000e+12 0.00 -1.000e+03 c5h10oh15+ho2 = c5h10oh-5o+oh 7.000e+12 0.00 -1.000e+03 ! ! !class 14 r + ch3o2 = ro + oh ! c5h10oh11+ch3o2 = c5h10oh-1o+ch3o 7.000e+12 0.00 -1.000e+03 c5h10oh12+ch3o2 = c5h10oh-2o+ch3o 7.000e+12 0.00 -1.000e+03 c5h10oh13+ch3o2 = c5h10oh-3o+ch3o 7.000e+12 0.00 -1.000e+03 c5h10oh14+ch3o2 = c5h10oh-4o+ch3o 7.000e+12 0.00 -1.000e+03 c5h10oh15+ch3o2 = c5h10oh-5o+ch3o 7.000e+12 0.00 -1.000e+03 ! ! class 15 ro2=qooh isomerization c5h10oh-1o2<=>c5h9oh-1ooh-2 2.000e+11 0.000 2.845e+04 !5s beta, +2kcal c5h10oh-1o2<=>c5h9oh-1ooh-3 2.500e+10 0.000 2.045e+04 !6s c5h10oh-1o2<=>c5h9oh-1ooh-4 3.120e+09 0.000 1.865e+04 !7s ! ! c5h10oh-2o2<=>nc3h7cho+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / c5h10oh-2o2<=>c5h9oh-2ooh-5 4.688e+09 0.000 2.195e+04 !7p c5h10oh-2o2<=>c5h9oh-2ooh-4 2.500e+10 0.000 2.045e+04 !6s c5h10oh-2o2<=>c5h9oh-2ooh-3 2.000e+11 0.000 2.645e+04 !5s c5h10oh-2o2<=>c5h9oh-2ooh-1 2.000e+11 0.000 2.445e+04 !5s, alpha -2kcal ! c5h10oh-3o2<=>c5h9oh-3ooh-1 2.500e+10 0.000 1.845e+04 !6s, alpha -2kcal c5h10oh-3o2<=>c5h9oh-3ooh-4 2.000e+11 0.000 2.645e+04 !5s c5h10oh-3o2<=>c5h9oh-3ooh-5 3.750e+10 0.000 2.400e+04 !6p c5h10oh-3o2<=>c5h9oh-3ooh-2 2.000e+11 0.000 2.845e+04 !5s beta, +2kcal ! c5h10oh-4o2<=>c5h9oh-4ooh-5 3.000e+11 0.000 2.900e+04 !5p c5h10oh-4o2<=>c5h9oh-4ooh-3 2.000e+11 0.000 2.645e+04 !5s c5h10oh-4o2<=>c5h9oh-4ooh-2 2.500e+10 0.000 2.245e+04 !6s beta, +2kcal c5h10oh-4o2<=>c5h9oh-4ooh-1 3.120e+09 0.000 1.665e+04 !7s, alpha -2kcal ! c5h10oh-5o2<=>c5h9oh-5ooh-4 2.000e+11 0.000 2.645e+04 !5s c5h10oh-5o2<=>c5h9oh-5ooh-3 2.500e+10 0.000 2.045e+04 !6s c5h10oh-5o2<=>c5h9oh-5ooh-2 3.120e+09 0.000 2.065e+04 !7s beta +2kcal ! ! ! class 16 ro2=ho2+alkene c5h10oh-1o2=c5h9oh1-1+ho2 4.308e+36 -7.50 3.951e+04 c5h10oh-2o2=c5h9oh1-1+ho2 4.308e+36 -7.50 3.951e+04 c5h10oh-2o2=c5h9oh1-2+ho2 4.308e+36 -7.50 3.951e+04 c5h10oh-3o2=ho2+c5h9oh1-2 4.308e+36 -7.50 3.951e+04 c5h10oh-3o2=c5h9oh1-3+ho2 4.308e+36 -7.50 3.951e+04 c5h10oh-4o2=ho2+c5h9oh1-3 4.308e+36 -7.50 3.951e+04 c5h10oh-4o2=ho2+c5h9oh1-4 4.308e+36 -7.50 3.951e+04 c5h10oh-5o2=ho2+c5h9oh1-4 4.308e+36 -7.50 3.951e+04 ! !class 17 r+r=rooh+rh c5h10oh-1o2 + ho2 = c5h10oh-1o2h + o2 1.75e+10 0 -3275 c5h10oh-2o2 + ho2 = c5h10oh-2o2h + o2 1.75e+10 0 -3275 c5h10oh-3o2 + ho2 = c5h10oh-3o2h + o2 1.75e+10 0 -3275 c5h10oh-4o2 + ho2 = c5h10oh-4o2h + o2 1.75e+10 0 -3275 c5h10oh-5o2 + ho2 = c5h10oh-5o2h + o2 1.75e+10 0 -3275 ! !class 18 c5h10oh-1o2 + h2o2 = c5h10oh-1o2h + ho2 2.40e+12 0 1.00e+04 c5h10oh-2o2 + h2o2 = c5h10oh-2o2h + ho2 2.40e+12 0 1.00e+04 c5h10oh-3o2 + h2o2 = c5h10oh-3o2h + ho2 2.40e+12 0 1.00e+04 c5h10oh-4o2 + h2o2 = c5h10oh-4o2h + ho2 2.40e+12 0 1.00e+04 c5h10oh-5o2 + h2o2 = c5h10oh-5o2h + ho2 2.40e+12 0 1.00e+04 ! ! class 19 c5h10oh-1o2 + ch3o2 = c5h10oh-1o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-2o2 + ch3o2 = c5h10oh-2o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-3o2 + ch3o2 = c5h10oh-3o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-4o2 + ch3o2 = c5h10oh-4o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-5o2 + ch3o2 = c5h10oh-5o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ! ! class 20 c5h10oh-1o2 + c5h10oh-1o2 = c5h10oh-1o + c5h10oh-1o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-1o2 + c5h10oh-2o2 = c5h10oh-1o + c5h10oh-2o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-1o2 + c5h10oh-3o2 = c5h10oh-1o + c5h10oh-3o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-1o2 + c5h10oh-4o2 = c5h10oh-1o + c5h10oh-4o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-1o2 + c5h10oh-5o2 = c5h10oh-1o + c5h10oh-5o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ! c5h10oh-2o2 + c5h10oh-2o2 = c5h10oh-2o + c5h10oh-2o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-2o2 + c5h10oh-3o2 = c5h10oh-2o + c5h10oh-3o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-2o2 + c5h10oh-4o2 = c5h10oh-2o + c5h10oh-4o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-2o2 + c5h10oh-5o2 = c5h10oh-2o + c5h10oh-5o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ! c5h10oh-3o2 + c5h10oh-3o2 = c5h10oh-3o + c5h10oh-3o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-3o2 + c5h10oh-4o2 = c5h10oh-3o + c5h10oh-4o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-3o2 + c5h10oh-5o2 = c5h10oh-3o + c5h10oh-5o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ! c5h10oh-4o2 + c5h10oh-4o2 = c5h10oh-4o + c5h10oh-4o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-4o2 + c5h10oh-5o2 = c5h10oh-4o + c5h10oh-5o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ! c5h10oh-5o2 + c5h10oh-5o2 = c5h10oh-5o + c5h10oh-5o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ! ! !class 21 rooh=ro+oh c5h10oh-1o2h = c5h10oh-1o + oh 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-2o2h = c5h10oh-2o + oh 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-3o2h = c5h10oh-3o + oh 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-4o2h = c5h10oh-4o + oh 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5h10oh-5o2h = c5h10oh-5o + oh 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 /! ! !class 22 hocho + pc4h9= c5h10oh-1o 1.00e+11 0.00 11900 nc3h7cho + ch2oh= c5h10oh-2o 1.00e+11 0.00 11900 c2h5cho + pc2h4oh= c5h10oh-3o 1.00e+11 0.00 11900 ch3cho + c3h6oh= c5h10oh-4o 1.00e+11 0.00 11900 ch2o + c4h8oh-4= c5h10oh-5o 1.00e+11 0.00 11900 ! !class 23 cyclic ether formation c5h9oh-1ooh-2 = c5h9oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c5h9oh-1ooh-3 = c5h9oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c5h9oh-1ooh-4 = c5h9oho1-4 + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / ! c5h9oh-2ooh-1 = c5h9oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c5h9oh-2ooh-3 = c5h9oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c5h9oh-2ooh-4 = c5h9oho2-4 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c5h9oh-2ooh-5 = c5h9oho2-5 + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / ! c5h9oh-3ooh-1 = c5h9oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c5h9oh-3ooh-2 = c5h9oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c5h9oh-3ooh-4 = c5h9oho3-4 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c5h9oh-3ooh-5 = c5h9oho3-5 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! c5h9oh-4ooh-1 = c5h9oho1-4 + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / c5h9oh-4ooh-2 = c5h9oho2-4 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c5h9oh-4ooh-3 = c5h9oho3-4 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / c5h9oh-4ooh-5 = c5h9oho4-5 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ! c5h9oh-5ooh-2 = c5h9oho2-5 + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / c5h9oh-5ooh-3 = c5h9oho3-5 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / c5h9oh-5ooh-4 = c5h9oho4-5 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ! ! class 24: qooh = olefin + ho2 ! c5h9oh1-1+ho2 = c5h9oh-1ooh-2 1.00e+11 0.00 1.19e+04 c5h9oh1-1+ho2 = c5h9oh-2ooh-1 1.00e+11 0.00 1.19e+04 c5h9oh1-2+ho2 = c5h9oh-2ooh-3 1.00e+11 0.00 1.19e+04 c5h9oh1-2+ho2 = c5h9oh-3ooh-2 1.00e+11 0.00 1.19e+04 c5h9oh1-3+ho2 = c5h9oh-3ooh-4 1.00e+11 0.00 1.19e+04 c5h9oh1-3+ho2 = c5h9oh-4ooh-3 1.00e+11 0.00 1.19e+04 c5h9oh1-4+ho2 = c5h9oh-4ooh-3 1.00e+11 0.00 1.19e+04 c5h9oh1-4+ho2 = c5h9oh-5ooh-3 1.00e+11 0.00 1.19e+04 ! ! class 25 beta decomposition of qooh c5h9oh-1ooh-3 = oh+hocho+c4h8-1 1.00e+13 0.00 3.0e+04 rev / 0.000e+00 0.00 0.000e+00 / c5h9oh-2ooh-4 = oh+hoch2cho+c3h6 1.00e+13 0.00 3.0e+04 rev / 0.000e+00 0.00 0.000e+00 / c5h9oh-3ooh-1 = oh+c2h5cho+c2h3oh 1.00e+13 0.00 3.0e+04 rev / 0.000e+00 0.00 0.000e+00 / c5h9oh-3ooh-5 = oh+hoc2h4cho+c2h4 1.00e+13 0.00 3.0e+04 rev / 0.000e+00 0.00 0.000e+00 / c5h9oh-4ooh-2 = oh+ch3cho+c3h5oh 1.00e+13 0.00 3.0e+04 rev / 0.000e+00 0.00 0.000e+00 / c5h9oh-5ooh-3 = oh+ch2o+c4h7oh1-4 1.00e+13 0.00 3.0e+04 rev / 0.000e+00 0.00 0.000e+00 / ! !class 26 qooh + o2 o2qooh ! ! c5h9oh-1ooh-2+o2<=>c5h9oh-1ooh-2o2 7.54e+12 0.000 0.000e+00 !secondary c5h9oh-1ooh-3+o2<=>c5h9oh-1ooh-3o2 7.54e+12 0.000 0.000e+00 !secondary c5h9oh-1ooh-4+o2<=>c5h9oh-1ooh-4o2 7.54e+12 0.000 0.000e+00 !secondary ! c5h9oh-2ooh-1+o2<=>c5h9oh-2ooh-1o2 1.00e+12 0.000 0.000e+00 !alpha c5h9oh-2ooh-3+o2<=>c5h9oh-2ooh-3o2 7.54e+12 0.000 0.000e+00 !secondary c5h9oh-2ooh-4+o2<=>c5h9oh-2ooh-4o2 7.54e+12 0.000 0.000e+00 !secondary c5h9oh-2ooh-5+o2<=>c5h9oh-2ooh-5o2 4.52e+12 0.000 0.000e+00 !primary ! c5h9oh-3ooh-1+o2<=>c5h9oh-3ooh-1o2 1.00e+12 0.000 0.000e+00 !alpha c5h9oh-3ooh-2+o2<=>c5h9oh-3ooh-2o2 7.54e+12 0.000 0.000e+00 !secondary c5h9oh-3ooh-4+o2<=>c5h9oh-3ooh-4o2 7.54e+12 0.000 0.000e+00 !secondary c5h9oh-3ooh-5+o2<=>c5h9oh-3ooh-5o2 4.52e+12 0.000 0.000e+00 !primary ! c5h9oh-4ooh-1+o2<=>c5h9oh-4ooh-1o2 1.00e+12 0.000 0.000e+00 !alpha c5h9oh-4ooh-2+o2<=>c5h9oh-4ooh-2o2 7.54e+12 0.000 0.000e+00 !secondary c5h9oh-4ooh-3+o2<=>c5h9oh-4ooh-3o2 7.54e+12 0.000 0.000e+00 !secondary c5h9oh-4ooh-5+o2<=>c5h9oh-4ooh-5o2 4.52e+12 0.000 0.000e+00 !primary ! c5h9oh-5ooh-2+o2<=>c5h9oh-5ooh-2o2 7.54e+12 0.000 0.000e+00 !secondary c5h9oh-5ooh-3+o2<=>c5h9oh-5ooh-3o2 7.54e+12 0.000 0.000e+00 !secondary c5h9oh-5ooh-4+o2<=>c5h9oh-5ooh-4o2 7.54e+12 0.000 0.000e+00 !secondary ! !!class 27 Reaction of O2 with alpha-hydroxypentylhydroperoxide radicals ! c5h9oh-2ooh-1+o2<=>nc5ket12+ho2 3.780e+20 -2.429 3090. PLOG / 0.001 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.01 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.1 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 1.0 1.315E+18 -1.638 839. / !afactor *2.5 PLOG / 10.0 3.850E+18 -1.771 1120. / !afactor *2.5 PLOG / 100.0 1.512E+20 -2.429 3090. / !afactor /2.5 c5h9oh-3ooh-1+o2<=>nc5ket13+ho2 3.780e+20 -2.429 3090. PLOG / 0.001 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.01 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.1 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 1.0 1.315E+18 -1.638 839. / !afactor *2.5 PLOG / 10.0 3.850E+18 -1.771 1120. / !afactor *2.5 PLOG / 100.0 1.512E+20 -2.429 3090. / !afactor /2.5 c5h9oh-4ooh-1+o2<=>nc5ket14+ho2 3.780e+20 -2.429 3090. PLOG / 0.001 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.01 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.1 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 1.0 1.315E+18 -1.638 839. / !afactor *2.5 PLOG / 10.0 3.850E+18 -1.771 1120. / !afactor *2.5 PLOG / 100.0 1.512E+20 -2.429 3090. / !afactor /2.5 ! !class 28 o2qooh=ketohydroperoxide+oh and other products ! ! c5h9oh-1ooh-2o2<=>nc3h7cho+ho2cho+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / c5h9oh-3ooh-2o2<=>nc4ket12+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / c5h9oh-4ooh-2o2<=>nc4ket13+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / c5h9oh-5ooh-2o2<=>nc4ket14+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ! ! c5h9oh-1ooh-2o2<=>c5ohket1-2+oh 1.000e+11 0.000 2.145e+04 !5s, alpha -2kcal c5h9oh-1ooh-3o2<=>c5ohket1-3+oh 1.250e+10 0.000 1.545e+04 !6s, alpha -2kcal c5h9oh-1ooh-4o2<=>c5ohket1-4+oh 3.120e+09 0.000 1.365e+04 !7s, alpha -2kcal ! c5h9oh-2ooh-1o2<=>c5ohket2-1+oh 1.000e+11 0.000 2.545e+04 !5s beta, +2kcal c5h9oh-2ooh-3o2<=>c5ohket2-3+oh 1.000e+11 0.000 2.545e+04 !5s beta, +2kcal c5h9oh-2ooh-4o2<=>c5ohket2-4+oh 1.250e+10 0.000 1.945e+04 !6s beta, +2kcal c5h9oh-2ooh-5o2<=>c5ohket2-5+oh 1.250e+10 0.000 1.945e+04 !6s beta, +2kcal ! c5h9oh-3ooh-1o2<=>c5ohket3-1+oh 1.250e+10 0.000 1.745e+04 !6s c5h9oh-3ooh-2o2<=>c5ohket3-2+oh 1.000e+11 0.000 2.345e+04 !5s c5h9oh-3ooh-4o2<=>c5ohket3-4+oh 1.000e+11 0.000 2.345e+04 !5s c5h9oh-3ooh-5o2<=>c5ohket3-5+oh 1.000e+11 0.000 2.345e+04 !5s ! c5h9oh-4ooh-1o2<=>c5ohket4-1+oh 3.120e+09 0.000 1.565e+04 !7s ! c5h9oh-4ooh-2o2<=>c5ohket4-2+oh 1.250e+10 0.000 1.745e+04 !6s c5h9oh-4ooh-3o2<=>c5ohket4-3+oh 1.000e+11 0.000 2.345e+04 !5s c5h9oh-4ooh-3o2<=>c5ohket4-5+oh 1.000e+11 0.000 2.345e+04 !5s ! c5h9oh-5ooh-2o2<=>c5ohket5-2+oh 3.120e+09 0.000 1.895e+04 !7p c5h9oh-5ooh-3o2<=>c5ohket5-3+oh 2.500e+10 0.000 2.100e+04 !6p c5h9oh-5ooh-4o2<=>c5ohket5-4+oh 2.000e+11 0.000 2.600e+04 !5p ! ! !class 29 ketohydroperoxide decomposition c5ohket1-2<=>oh+ocho+nc3h7cho 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket1-3<=>oh+ch2ocho+c2h5cho 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket1-4<=>oh+c2h4+ocho+ch3cho 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ! c5ohket2-1<=>oh+hocho+nc3h7co 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket2-3<=>oh+hoch2co+c2h5cho 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket2-4<=>oh+ch2co+ch2oh+ch3cho 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket2-5<=>oh+ch2co+pc2h4oh+ch2o 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ! c5ohket3-1<=>oh+hocho+c2h5coch2 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket3-2<=>oh+hoch2cho+c2h5co 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket3-4<=>oh+hoc2h4co+ch3cho 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket3-5<=>oh+hoc3h6co+ch2o 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ! c5ohket4-1<=>oh+hocho+ch2ch2coch3 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket4-2<=>oh+hoch2cho+ch3coch2 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket4-3<=>oh+hoc2h4cho+ch3co 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket4-5<=>oh+hoc3h6co+ch2o 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ! c5ohket5-2<=>oh+hoch2cho+ch2ch2cho 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket5-3<=>oh+hoc2h4cho+ch2cho 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / c5ohket5-4<=>oh+ hoc3h6cho+hco 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ! ! class 30 c5h9oho1-2 + oh = c4h71-1 + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c5h9oho1-3 + oh = c4h71-1 + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c5h9oho1-4 + oh = c4h71-2 + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c5h9oho2-3 + oh = sc3h5cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c5h9oho2-4 + oh = sc3h5cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c5h9oho2-5 + oh = sc3h5cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c5h9oho3-4 + oh = c2h3cho + pc2h4oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c5h9oho3-5 + oh = c2h3cho + pc2h4oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / c5h9oho4-5 + oh = c4h6oh1-32 + ch2o + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ! c5h9oho1-2 + ho2 = c4h71-1 + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c5h9oho1-3 + ho2 = c4h71-1 + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c5h9oho1-4 + ho2 = c4h71-2 + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c5h9oho2-3 + ho2 = sc3h5cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c5h9oho2-4 + ho2 = sc3h5cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c5h9oho2-5 + ho2 = sc3h5cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c5h9oho3-4 + ho2 = c2h3cho + pc2h4oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c5h9oho3-5 + ho2 = c2h3cho + pc2h4oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / c5h9oho4-5 + ho2 = c4h6oh1-32 + ch2o + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ! ! iso-pentanol ! ***************class 1 unimol decomposition with troe fits ***************************** ! ic5h11oh<=>ch3+c4h8oh-3 1.170e+026 -2.457 8.819e+04 !Zhao a*10 PLOG / 0.01 4.12E+114 -28.629 135330. / ! a*10 PLOG / 0.0395 1.43E+106 -26.02 132170. / ! a*10 PLOG / 1.0 1.600E+78 -17.679 118480. / ! a*10 PLOG / 10.0 1.140E+56 -11.204 106110. / ! a*10 PLOG / 100.0 4.250E+38 -6.15 95860. / ! a*10 ! ic5h11oh<=>ic3h7+pc2h4oh 3.440e+025 -2.455 8.805e+04 !from Zhao et al. R2-RC3 PLOG / 0.01 3.89E+109 -27.335 132780. / PLOG / 0.0395 1.78E+102 -25.04 130260. / PLOG / 1.0 1.160E+76 -17.214 117600. / PLOG / 10.0 2.790E+54 -10.895 105530. / PLOG / 100.0 1.960E+37 -5.92 95440. / ic5h11oh<=>ic4h9+ch2oh 6.400e+23 -2.229 8.601e+04 ! from Zhao et al. R1-RC3 PLOG / 0.01 3.050E+91 -22.360 121070. / PLOG / 0.0395 2.690E+86 -20.730 119870. / PLOG / 1.0 2.140E+65 -14.382 110180. / PLOG / 10.0 2.790E+54 -10.895 105530. / PLOG / 100.0 2.860E+32 -4.80 91540. / ! ic5h11oh<=>oh+dc5h11 1.880e+22 -1.689 9.664e+04 ! from Zhao et al. R5-RC3 PLOG / 0.01 3.57E+106 -26.961 137870. / PLOG / 0.0395 3.94E+102 -25.57 138110. / PLOG / 1.0 6.670E+80 -18.858 129720. / PLOG / 10.0 2.000E+58 -12.210 117860. / PLOG / 100.0 9.380E+37 -6.29 106190. / ! ic5h11oh(+m)<=>h+ic5h11o(+m) 6.040e+14 0.100 1.038e+05 ! from n-butanol !rev/ 9.943e+13 0.004 -1.050e+03 / low /2.4080e+39 -7.0300e+00 9.5960e+04 / troe / 3.8650e-01 5.6491e+02 4.4380e+09 6.7100e+09 / !troe fall-off reaction ! ic5h11oh<=>cc5h10+h2o 5.020e+8 1.522 6.619e+04 ! from Zhao et al. PLOG / 0.01 1.610E+87 -21.459 110100. / PLOG / 0.0395 9.430E+77 -18.68 105860. / PLOG / 1.0 1.720E+51 -10.799 91720. / PLOG / 10.0 2.190E+32 -5.303 80850. / PLOG / 100.0 4.440E+18 -1.34 72670. / ! !********************** unimolecular decomposition of h atoms *********************** h+ic5h10oh-1<=>ic5h11oh 4.00e+13 0.0 0.000 h+ic5h10oh-2<=>ic5h11oh 4.00e+13 0.0 0.000 h+ic5h10oh-3<=>ic5h11oh 4.00e+13 0.0 0.000 h+ic5h10oh-4<=>ic5h11oh 4.00e+13 0.0 0.000 ! !*************************h-abstraction********************************************* ! c-4 taken from primary alkanes ! c-3 taken as tertiary alkane, except for oh and ho2 when treated as gamma with bde corrected for tertiary ! everything else taken from butanol model !*********************************************************************************** !**** h ***** ic5h11oh+h<=>ic5h10oh-4+h2 1.330e+06 2.54 6.756e+03 !primary alkane rule Ax2 ic5h11oh+h<=>ic5h10oh-3+h2 6.020e+05 2.40 2.583e+03 !tertiary alkane rule ic5h11oh+h<=>ic5h10oh-2+h2 1.080e+05 2.690 4.440e+03 !butanol beta ic5h11oh+h<=>ic5h10oh-1+h2 8.789e+04 2.680 2.915e+03 !butanol ic5h11oh+h<=>ic5h11o+h2 9.450e+02 3.140 8.701e+03 !butanol !***** oh ****** ic5h11oh+oh<=>ic5h10oh-4+h2o 1.054e+10 0.97 1.586e+03 !primary alkane rule Ax2 ic5h11oh+oh<=>ic5h10oh-3+h2o 0.705e+03 2.87 -4.130e+03 !butanol gamma, -3*.4kcal Ea for BDE and A/2 ic5h11oh+oh<=>ic5h10oh-2+h2o 1.540e+00 3.700 -3.736e+03 !butanol ic5h11oh+oh<=>ic5h10oh-1+h2o 3.610e+03 2.890 -2.291e+03 !butanol ic5h11oh+oh<=>ic5h11o+h2o 5.880e+02 2.820 -5.850e+02 !butanol !****** o ******* ic5h11oh+o<=>ic5h10oh-4+oh 1.962e+06 2.43 4.750e+03 !primary alkane rule Ax2 ic5h11oh+o <=>ic5h10oh-3+oh 3.830e+05 2.410 1.140e+03 !tertiary alkane rule ic5h11oh+o<=>ic5h10oh-2+oh 1.440e+05 2.610 3.029e+03 !butanol ic5h11oh+o<=>ic5h10oh-1+oh 1.45e+05 2.470 8.760e+02 !butanol ic5h11oh+o<=>ic5h11o+oh 1.460e-03 4.730 1.727e+03 !butanol !******* o2 ******** ic5h11oh+o2 <=> ho2+ic5h10oh-4 6.000e+13 0.00 5.280e+04 !primary alkane rule Ax2 ic5h11oh+o2 <=> ho2+ic5h10oh-3 1.000e+13 0.00 4.820e+04 !tertiary alkane rule ic5h11oh+o2 <=> ho2+ic5h10oh-2 2.000e+13 0.000 4.980e+04 !butanol ic5h11oh+o2 <=> ho2+ic5h10oh-1 2.000e+13 0.000 4.680e+04 !butanol ic5h11oh+o2 <=> ho2+ic5h11o 1.000e+13 0.000 5.634e+04 !butanol !******* ho2 ******** ic5h11oh+ho2<=>ic5h10oh-4+h2o2 4.080e+01 3.590 1.716e+04 !primary alkane rule Ax2 ic5h11oh+ho2<=>ic5h10oh-3+h2o2 1.380e-04 4.760 8.850e+03 !butanol gamma, -3 kcal Ea for BDE and A/2 ic5h11oh+ho2<=>ic5h10oh-2+h2o2 7.510e-03 4.520 1.471e+04 !butanol ic5h11oh+ho2<=>ic5h10oh-1+h2o2 3.50e-05 5.260 8.268e+03 !butanol ic5h11oh+ho2<=>ic5h11o+h2o2 6.470e-07 5.300 1.053e+04 !butanol !******* ch3 ******* ic5h11oh+ch3<=>ic5h10oh-4+ch4 9.060e-01 3.650 7.154e+03 !primary alkane rule Ax2 ic5h11oh+ch3<=>ic5h10oh-3+ch4 6.010e-10 6.360 8.930e+02 !tertiary alkane rule ic5h11oh+ch3<=>ic5h10oh-2+ch4 8.020e+00 3.230 6.461e+03 !butanol ic5h11oh+ch3<=>ic5h10oh-1+ch4 1.993e+01 3.370 7.634e+03 !butanol ic5h11oh+ch3<=>ic5h11o+ch4 1.020e+00 3.570 8.221e+03 !butanol !******* hco *********** ic5h11oh+hco<=>ic5h10oh-4+ch2o 2.040e+05 2.500 1.844e+04 !butanol Ax2 ic5h11oh+hco<=>ic5h10oh-3+ch2o 5.450e+06 1.900 1.701e+04 !butanol gamma a/2 ic5h11oh+hco<=>ic5h10oh-2+ch2o 5.160e+05 2.250 1.676e+04 !butanol ic5h11oh+hco<=>ic5h10oh-1+ch2o 1.000e+07 1.900 1.700e+04 !butanol ic5h11oh+hco<=>ic5h11o+ch2o 3.400e+04 2.500 1.350e+04 !butanol !********* ch2oh ******** ic5h11oh+ch2oh<=>ic5h10oh-4+ch3oh 2.020e+02 2.950 1.397e+04 !butanol Ax2 ic5h11oh+ch2oh<=>ic5h10oh-3+ch3oh 3.010e+01 2.950 1.198e+04 !butanol gamma a/2 ic5h11oh+ch2oh<=>ic5h10oh-2+ch3oh 1.530e+01 3.110 1.221e+04 !butanol ic5h11oh+ch2oh<=>ic5h10oh-1+ch3oh 6.000e+01 2.950 1.200e+04 !butanol ic5h11oh+ch2oh<=>ic5h11o+ch3oh 1.200e+02 2.760 1.080e+04 !butanol !******** ch3o ********** ic5h11oh+ch3o<=>ic5h10oh-4+ch3oh 3.000e+11 0.000 7.000e+03 !primary alkane rule Ax2 ic5h11oh+ch3o<=>ic5h10oh-3+ch3oh 1.900e+10 0.000 2.800e+03 !tertiary alkane rule ic5h11oh+ch3o<=>ic5h10oh-2+ch3oh 3.020e+10 0.180 4.703e+03 !butanol ic5h11oh+ch3o<=>ic5h10oh-1+ch3oh 1.500e+11 0.000 4.500e+03 !butanol ic5h11oh+ch3o<=>ic5h11o+ch3oh 2.300e+10 0.000 2.900e+03 !butanol !******* ch3o2 ******** ic5h11oh+ch3o2<=>ic5h10oh-4+ch3o2h 1.386e+00 3.970 1.828e+04 !primary alkane rule Ax2 ic5h11oh+ch3o2<=>ic5h10oh-3+ch3o2h 2.060e+02 3.120 1.319e+04 !tertiary alkane rule ic5h11oh+ch3o2<=>ic5h10oh-2+ch3o2h 5.360e-04 4.660 1.352e+04 !butanol ic5h11oh+ch3o2<=>ic5h10oh-1+ch3o2h 2.550e-02 4.340 9.022e+03 !butanol ic5h11oh+ch3o2<=>ic5h11o+ch3o2h 5.600e-03 4.120 1.673e+04 ! butanol !******** c2h5 ******** ic5h11oh+c2h5<=>ic5h10oh-4+c2h6 1.580e+11 0.000 1.230e+04 !primary alkane rule Ax2 ic5h11oh+c2h5<=>ic5h10oh-3+c2h6 1.000e+11 0.00 7.900e+03 !tertiary alkane rule ic5h11oh+c2h5<=>ic5h10oh-2+c2h6 5.010e+10 0.00 1.040e+04 !butanol ic5h11oh+c2h5<=>ic5h10oh-1+c2h6 2.010e+11 0.00 7.900e+03 !butanol ic5h11oh+c2h5<=>ic5h11o+c2h6 1.670e10 0.00 1.340e+04 !butanol ! !********************** isomerization reactions ********************************************************** ! ic5h11o<=>ic5h10oh-3 2.66e-10 6.204 6.710e+03 !5m, t, butanol sec a/2, ea -3 kcal ic5h11o<=>ic5h10oh-4 2.64e-01 3.632 2.689e+03 !6m, p, from butanol ax2 ! ic5h10oh-4<=>ic5h10oh-1 3.30e-19 8.638 5.268e+03 !5m, butanol ! ! ! !************************ beta scission rxns **************************************************************** ! ! c3h6+pc2h4oh<=>ic5h10oh-4 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 ch3+c4h7oh1-4<=>ic5h10oh-4 1.89e+03 2.67 6.850e+03 !ref henry ch3 addition to c3h6 to produce ic4h9 h+ic5h9oh1-3<=>ic5h10oh-4 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7 ! ic4h8+ch2oh<=>ic5h10oh-3 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 h+ic5h9oh1-3<=>ic5h10oh-3 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7 h+ic5h9oh1-2<=>ic5h10oh-3 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7/ ! cc5h10+oh<=>ic5h10oh-2 9.93e+11 0.00 -9.60e+02 !ref black oh addition to 1c4h8 c4h7oh2-1+ch3<=>ic5h10oh-2 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 h+ic5h9oh1-2<=>ic5h10oh-2 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7/ h+ic5h9oh1-1<=>ic5h10oh-2 2.5e+11 0.510 2.620e+03 !ref henry h addition to c3h6 to produce nc3h7/ ! c2h3oh+ic3h7<=>ic5h10oh-1 8.80e+03 2.48 6.130e+03 !ref henry c2h5 addition to c3h6 to produce 2c5h11 ic4h9cho+h<=>ic5h10oh-1 8.00e+12 0.00 9.500e+03 !ref:analogy with ch3choh --> ch3cho + h. natarajan & bhaskaran symp. intl. shock 130.400 3.543e+04 ic5h9oh1-1+h<=>ic5h10oh-1 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ! h+ic4h9cho<=>ic5h11o 1.000e+12 0.00 5.860e+03 ic4h9+ch2o<=>ic5h11o 5.000e+10 0.00 3.457e+03 ! ! !********************* iso-pentenol chemistry *********************************************** ! ! !*** class 5 h-abstraction from enols*** ! allylic h-abstraction dominant, taken from pentene ! ic5h9oh1-3+h<=>ic5h8oh32+h2 3.376e+05 2.360 2.070e+02 ic5h9oh1-3+o<=>ic5h8oh32+oh 9.900e+05 2.430 1.210e+03 ic5h9oh1-3+oh<=>ic5h8oh32+h2o 2.764e+04 2.640 -1.919e+03 ic5h9oh1-3+ch3<=>ic5h8oh32+ch4 3.690e+00 3.310 4.002e+03 ic5h9oh1-3+ho2<=>ic5h8oh32+h2o2 4.820e+03 2.550 1.053e+04 ic5h9oh1-3+ch3o2<=>ic5h8oh32+ch3o2h 4.820e+03 2.550 1.053e+04 ic5h9oh1-3+ch3o<=>ic5h8oh32+ch3oh 4.000e+01 2.900 8.609e+03 ic5h9oh1-3+o2<=>ic5h8oh32+ho2 6.000e+12 0.000 3.719e+04 ! ic5h9oh1-2+h<=>ic5h8oh32+h2 1.730e+05 2.500 2.492e+03 ic5h9oh1-2+o<=>ic5h8oh32+oh 5.240e+11 0.700 5.884e+03 ic5h9oh1-2+oh<=>ic5h8oh32+h2o 3.120e+06 2.000 -2.980e+02 ic5h9oh1-2+ch3<=>ic5h8oh32+ch4 3.690e+00 3.310 4.002e+03 ic5h9oh1-2+ho2<=>ic5h8oh32+h2o2 2.700e+04 2.500 1.234e+04 ic5h9oh1-2+ch3o2<=>ic5h8oh32+ch3o2h 2.700e+04 2.500 1.234e+04 ic5h9oh1-2+ch3o<=>ic5h8oh32+ch3oh 4.000e+01 2.900 8.609e+03 ic5h9oh1-2+o2<=>ic5h8oh32+ho2 6.000e+12 0.000 3.719e+04 ! ic5h9oh1-1+h<=>ic5h8oh32+h2 1.730e+05 2.500 2.492e+03 ic5h9oh1-1+o<=>ic5h8oh32+oh 5.240e+11 0.700 5.884e+03 ic5h9oh1-1+oh<=>ic5h8oh32+h2o 3.120e+06 2.000 -2.980e+02 ic5h9oh1-1+ch3<=>ic5h8oh32+ch4 3.690e+00 3.310 4.002e+03 ic5h9oh1-1+ho2<=>ic5h8oh32+h2o2 2.700e+04 2.500 1.234e+04 ic5h9oh1-1+ch3o2<=>ic5h8oh32+ch3o2h 2.700e+04 2.500 1.234e+04 ic5h9oh1-1+ch3o<=>ic5h8oh32+ch3oh 4.000e+01 2.900 8.609e+03 ic5h9oh1-1+o2<=>ic5h8oh32+ho2 6.000e+12 0.000 3.719e+04 ! ! !*** class 6 keto-enol isomerizations *** ic5h9oh1-1+ho2<=>ic4h9cho+ho2 1.490e+05 1.67 6.810e+03 ! ! formic acid catalyzed keto-enol isomerization ic5h9oh1-1+hocho<=>ic4h9cho+hocho 2.81e-02 3.286 -4509 rev / 7.04e+04 1.209 556 / ! ! h-catalyzed keto-enol isomerization include rmg rates for low p flame simulations !ic5h9oh1-1+h(+m)=ic4h9cho+h(+m) 1.0e0 0.0 0.0 ! !tcheb / 290.0 3000.0 / pcheb / 0.009869232667160128 98.69232667160128 / !cheb / 5 3 / !cheb / 1.1686000e+01 -8.9255000e-01 -1.8968000e-01 / !cheb / 1.0258000e+00 8.8111000e-01 1.1329000e-01 / !cheb / -1.0827000e-01 1.5423000e-01 1.0637000e-01 / !cheb / -1.1460000e-01 -6.6920000e-02 1.3608000e-02 / !cheb / -4.7884000e-02 -6.4850000e-02 -2.4835000e-02 / ! ! tautomerization of pentenol to iso-pentanal ! ic5h9oh1-1<=>ic4h9cho 8.59e+11 0.318 5.59e+04 ! !**** class 7 o2 and h addition to butenols****** ! ic5h9oh1-1+h<=>cc5h10+oh 6.26e+13 0.00 4.500e+03 ic5h9oh1-1+h<=>c2h3oh+ic3h7 6.26e+13 0.00 4.500e+03 ! ic5h9oh1-2+h<=>cc5h10+oh 6.26e+13 0.00 4.500e+03 ic5h9oh1-2+h<=>ic4h8+ch2oh 6.26e+13 0.00 4.500e+03 ! ic5h9oh1-3+h<=>c3h6+pc2h4oh 6.26e+13 0.00 4.500e+03 ic5h9oh1-3+h<=>ic4h8+ch2oh 6.26e+13 0.00 4.500e+03 ! ! !**** class 8 beta-scission of pentenol radicals ****** ! ic5h8oh32<=>c5h81-3+oh 7.035e+16 -1.012 3.607e+04 !butenol c4h6oh1-32<=>c4h6+oh ic5h8oh32<=>c4h5oh-13+ch3 7.554e+14 -0.520 3.852e+04 !c5h91-3<=>c4h6+ch3 ! ! ! *** class 9 decomposition of enols *** ! ic5h9oh1-3<=>ic5h9+oh 2.367e+20 -1.189 9.434e+04 !butenol c4h7oh1-4<=>c4h71-4+oh ic5h9oh1-2<=>ic5h9+oh 2.367e+20 -1.189 9.434e+04 !butenol c4h7oh2-1<=>c4h71-3+oh ic5h9oh1-1<=>ic5h9+oh 5.887e+19 -0.956 9.595e+04 !butenol c4h7oh1-1<=>c4h71-1+oh ! ic5h9oh1-1<=>ic3h7+ch2cho 2.214e+22 -1.576 9.752e+04 !butenol c4h7oh1-1<=>c2h5+ch2cho ic5h9oh1-2<=>ic4h7+ch2oh 6.644e+19 -1.132 7.459e+04 !butenol c4h7oh2-1<=>c3h5-a+ch2oh ic5h9oh1-3<=>c3h5-t+pc2h4oh 6.644e+19 -1.132 7.459e+04 ! butenol c4h7oh1-4<=>c2h3+pc2h4oh pentane c5h10-1<=> ?? not in the model ! ! class 10 1-hydroxypentyl + o2 reactions to be included in high t mech, treat as reversible ic5h10oh-1+o2<=>ic4h9cho+ho2 3.780e+20 -2.429 3090. !mani added da silva ch3choh+o2<=>ch3cho+ho2 PLOG / 0.001 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.01 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.1 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 1.0 1.315E+18 -1.638 839. / !afactor *2.5 PLOG / 10.0 3.850E+18 -1.771 1120. / !afactor *2.5 PLOG / 100.0 1.512E+20 -2.429 3090. / !afactor /2.5 ! PLOG / 0.01 5.260E+17 -1.637 838. / ! PLOG / 0.1 5.260E+17 -1.637 838. / ! PLOG / 1.0 5.280E+17 -1.638 839. / ! PLOG / 10.0 1.540E+18 -1.771 1120. / ! PLOG / 20.0 1.027E+18 -1.771 1120. / !afactor /1.5 ! PLOG / 40.0 1.890E+20 -2.429 3090. / !afactor /2 ! PLOG / 100.0 1.890E+20 -2.429 3090. / !afactor /2 ! ! ! mani low t mech llnl rules ! ! iso-pentanol ! class 11 r+o2 ! ic5h10oh-1+o2<=>ic5h10oh-1o2 1.00e+12 0.000 0.000e+00 !alpha ic5h10oh-2+o2<=>ic5h10oh-2o2 7.54e+12 0.000 0.000e+00 !secondary ic5h10oh-3+o2<=>ic5h10oh-3o2 1.41e+13 0.000 0.000e+00 !tertiary ic5h10oh-4+o2<=>ic5h10oh-4o2 4.52e+12 0.000 0.000e+00 !primary ! ! class 12 ! ! r + ro2 <=> ro + ro ! ic5h10oh-1+ic5h10oh-1o2<=>ic5h10oh-1o+ic5h10oh-1o 7.000e+12 0.00 -1.000e+03 ic5h10oh-1+ic5h10oh-2o2<=>ic5h10oh-1o+ic5h10oh-2o 7.000e+12 0.00 -1.000e+03 ic5h10oh-1+ic5h10oh-3o2<=>ic5h10oh-1o+ic5h10oh-3o 7.000e+12 0.00 -1.000e+03 ic5h10oh-1+ic5h10oh-4o2<=>ic5h10oh-1o+ic5h10oh-4o 7.000e+12 0.00 -1.000e+03 ! ic5h10oh-2+ic5h10oh-1o2<=>ic5h10oh-2o+ic5h10oh-1o 7.000e+12 0.00 -1.000e+03 ic5h10oh-2+ic5h10oh-2o2<=>ic5h10oh-2o+ic5h10oh-2o 7.000e+12 0.00 -1.000e+03 ic5h10oh-2+ic5h10oh-3o2<=>ic5h10oh-2o+ic5h10oh-3o 7.000e+12 0.00 -1.000e+03 ic5h10oh-2+ic5h10oh-4o2<=>ic5h10oh-2o+ic5h10oh-4o 7.000e+12 0.00 -1.000e+03 ! ic5h10oh-3+ic5h10oh-1o2<=>ic5h10oh-3o+ic5h10oh-1o 7.000e+12 0.00 -1.000e+03 ic5h10oh-3+ic5h10oh-2o2<=>ic5h10oh-3o+ic5h10oh-2o 7.000e+12 0.00 -1.000e+03 ic5h10oh-3+ic5h10oh-3o2<=>ic5h10oh-3o+ic5h10oh-3o 7.000e+12 0.00 -1.000e+03 ic5h10oh-3+ic5h10oh-4o2<=>ic5h10oh-3o+ic5h10oh-4o 7.000e+12 0.00 -1.000e+03 ! ic5h10oh-4+ic5h10oh-1o2<=>ic5h10oh-4o+ic5h10oh-1o 7.000e+12 0.00 -1.000e+03 ic5h10oh-4+ic5h10oh-2o2<=>ic5h10oh-4o+ic5h10oh-2o 7.000e+12 0.00 -1.000e+03 ic5h10oh-4+ic5h10oh-3o2<=>ic5h10oh-4o+ic5h10oh-3o 7.000e+12 0.00 -1.000e+03 ic5h10oh-4+ic5h10oh-4o2<=>ic5h10oh-4o+ic5h10oh-4o 7.000e+12 0.00 -1.000e+03 ! !class 13 r + ho2<=>ro + oh ! ic5h10oh-1+ho2<=>ic5h10oh-1o+oh 7.000e+12 0.00 -1.000e+03 ic5h10oh-2+ho2<=>ic5h10oh-2o+oh 7.000e+12 0.00 -1.000e+03 ic5h10oh-3+ho2<=>ic5h10oh-3o+oh 7.000e+12 0.00 -1.000e+03 ic5h10oh-4+ho2<=>ic5h10oh-4o+oh 7.000e+12 0.00 -1.000e+03 ! ! !class 14 r + ch3o2<=>ro + oh ! ic5h10oh-1+ch3o2<=>ic5h10oh-1o+ch3o 7.000e+12 0.00 -1.000e+03 ic5h10oh-2+ch3o2<=>ic5h10oh-2o+ch3o 7.000e+12 0.00 -1.000e+03 ic5h10oh-3+ch3o2<=>ic5h10oh-3o+ch3o 7.000e+12 0.00 -1.000e+03 ic5h10oh-4+ch3o2<=>ic5h10oh-4o+ch3o 7.000e+12 0.00 -1.000e+03 ! ! class 15 ro2=qooh isomerization ! ic5h10oh-1o2<=>ic5h9oh-1ooh-2 2.000e+11 0.000 2.845e+04 !5s beta, +2kcal ic5h10oh-1o2<=>ic5h9oh-1ooh-3 1.250e+10 0.000 1.870e+04 !6t ic5h10oh-1o2<=>ic5h9oh-1ooh-4 9.380e+09 0.000 2.195e+04 !7p, ax2 ! ! ic5h10oh-2o2<=>ic3h7cho+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ic5h10oh-2o2<=>ic5h9oh-2ooh-4 7.500e+10 0.000 2.400e+04 !6p, ax2 ic5h10oh-2o2<=>ic5h9oh-2ooh-3 1.000e+11 0.000 2.370e+04 !5t ic5h10oh-2o2<=>ic5h9oh-2ooh-1 2.000e+11 0.000 2.445e+04 !5s, alpha -2kcal ! ic5h10oh-3o2<=>ic5h9oh-3ooh-1 2.500e+10 0.000 1.845e+04 !6s, alpha -2kcal ic5h10oh-3o2<=>ic5h9oh-3ooh-4 6.000e+11 0.000 2.900e+04 !5p, ax2 ic5h10oh-3o2<=>ic5h9oh-3ooh-2 2.000e+11 0.000 2.845e+04 !5s beta, +2kcal ic5h10oh-3o2<=>tc4h8o2h-i+ch2o 2.500e+09 0.000 1.8886e+04 ! waddington mech rate 7m, reduce A, Ea -3kcal rev/ 0.000e+00 0.000 0.000e+00 / ! ic5h10oh-4o2<=>ic5h9oh-4ooh-4 3.750e+10 0.000 2.400e+04 !6p ic5h10oh-4o2<=>ic5h9oh-4ooh-3 1.000e+11 0.000 2.370e+04 !5t ic5h10oh-4o2<=>ic5h9oh-4ooh-2 2.500e+10 0.000 2.245e+04 !6s beta, +2kcal ic5h10oh-4o2<=>ic5h9oh-4ooh-1 3.120e+09 0.000 1.665e+04 !7s, alpha -2kcal ic5h10oh-2o2<=>ic4h8o2h-i+ch2o 2.500e+08 0.000 2.1886e+04 ! waddington mech rate 8m, reduce A same Ea rev/ 0.000e+00 0.000 0.000e+00 /! ! ! ! class 16 ro2=ho2+alkene ic5h10oh-1o2<=>ic5h9oh1-1+ho2 4.308e+36 -7.50 3.951e+04 ic5h10oh-2o2<=>ic5h9oh1-1+ho2 4.308e+36 -7.50 3.951e+04 ic5h10oh-2o2<=>ic5h9oh1-2+ho2 4.308e+36 -7.50 3.951e+04 ic5h10oh-3o2<=>ic5h9oh1-2+ho2 4.308e+36 -7.50 3.951e+04 ic5h10oh-3o2<=>ic5h9oh1-3+ho2 4.308e+36 -7.50 3.951e+04 ic5h10oh-4o2<=>ic5h9oh1-3+ho2 4.308e+36 -7.50 3.951e+04 ! !class 17 r+r<=>rooh+rh ic5h10oh-1o2 + ho2<=>ic5h10oh-1ooh + o2 1.75e+10 0 -3275 ic5h10oh-2o2 + ho2<=>ic5h10oh-2ooh + o2 1.75e+10 0 -3275 ic5h10oh-3o2 + ho2<=>ic5h10oh-3ooh + o2 1.75e+10 0 -3275 ic5h10oh-4o2 + ho2<=>ic5h10oh-4ooh + o2 1.75e+10 0 -3275 ! !class 18 ic5h10oh-1o2 + h2o2<=>ic5h10oh-1ooh + ho2 2.40e+12 0 1.00e+04 ic5h10oh-2o2 + h2o2<=>ic5h10oh-2ooh + ho2 2.40e+12 0 1.00e+04 ic5h10oh-3o2 + h2o2<=>ic5h10oh-3ooh + ho2 2.40e+12 0 1.00e+04 ic5h10oh-4o2 + h2o2<=>ic5h10oh-4ooh + ho2 2.40e+12 0 1.00e+04 ! ! class 19 ic5h10oh-1o2 + ch3o2<=>ic5h10oh-1o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-2o2 + ch3o2<=>ic5h10oh-2o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-3o2 + ch3o2<=>ic5h10oh-3o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-4o2 + ch3o2<=>ic5h10oh-4o + ch3o + o2 1.400e+16 -1.610 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ! ! class 20 ic5h10oh-1o2 + ic5h10oh-1o2<=>ic5h10oh-1o + ic5h10oh-1o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-1o2 + ic5h10oh-2o2<=>ic5h10oh-1o + ic5h10oh-2o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-1o2 + ic5h10oh-3o2<=>ic5h10oh-1o + ic5h10oh-3o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-1o2 + ic5h10oh-4o2<=>ic5h10oh-1o + ic5h10oh-4o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ! ic5h10oh-2o2 + ic5h10oh-2o2<=>ic5h10oh-2o + ic5h10oh-2o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-2o2 + ic5h10oh-3o2<=>ic5h10oh-2o + ic5h10oh-3o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-2o2 + ic5h10oh-4o2<=>ic5h10oh-2o + ic5h10oh-4o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ! ic5h10oh-3o2 + ic5h10oh-3o2<=>ic5h10oh-3o + ic5h10oh-3o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-3o2 + ic5h10oh-4o2<=>ic5h10oh-3o + ic5h10oh-4o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ! ic5h10oh-4o2 + ic5h10oh-4o2<=>ic5h10oh-4o + ic5h10oh-4o + o2 1.400e+16 -1.61 1.860e+03 rev / 0.000e+00 0.00 0.000e+00 / ! ! ! !class 21 rooh=ro+oh ic5h10oh-1ooh<=>ic5h10oh-1o + oh 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-2ooh<=>ic5h10oh-2o + oh 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-3ooh<=>ic5h10oh-3o + oh 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5h10oh-4ooh<=>ic5h10oh-4o + oh 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ! !class 22 hocho+ic4h9<=>ic5h10oh-1o 1.00e+11 0.00 11900 ic3h7cho+ch2oh<=>ic5h10oh-2o 1.00e+11 0.00 11900 ch3coch3+pc2h4oh<=>ic5h10oh-3o 1.00e+11 0.00 11900 ch2o+c4h8oh-3<=>ic5h10oh-4o 1.00e+11 0.00 11900 ! !class 23 cyclic ether formation ic5h9oh-1ooh-2<=>ic5h9oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ic5h9oh-1ooh-3<=>ic5h9oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ic5h9oh-1ooh-4<=>ic5h9oho1-4 + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / ! ic5h9oh-2ooh-1<=>ic5h9oho1-2 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ic5h9oh-2ooh-3<=>ic5h9oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ic5h9oh-2ooh-4<=>ic5h9oho2-4 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! ic5h9oh-3ooh-1<=>ic5h9oho1-3 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ic5h9oh-3ooh-2<=>ic5h9oho2-3 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ic5h9oh-3ooh-4<=>ic5h9oho3-4 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ! ic5h9oh-4ooh-1<=>ic5h9oho1-4 + oh 9.38e+09 0.00 7.00e+03 !5m ring rev / 0.00 0.00 0.00 / ic5h9oh-4ooh-2<=>ic5h9oho2-4 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ic5h9oh-4ooh-3<=>ic5h9oho3-4 + oh 6.00e+11 0.00 2.20e+04 !3m ring rev / 0.00 0.00 0.00 / ic5h9oh-4ooh-4<=>ic5h9oho4-4 + oh 7.50e+10 0.00 1.53e+04 !4m ring rev / 0.00 0.00 0.00 / ! ! ! class 24: qooh<=>olefin + ho2 ! ic5h9oh1-1+ho2<=>ic5h9oh-1ooh-2 1.00e+11 0.00 1.19e+04 ic5h9oh1-1+ho2<=>ic5h9oh-2ooh-1 1.00e+11 0.00 1.19e+04 ic5h9oh1-2+ho2<=>ic5h9oh-2ooh-3 1.00e+11 0.00 1.19e+04 ic5h9oh1-2+ho2<=>ic5h9oh-3ooh-2 1.00e+11 0.00 1.19e+04 ic5h9oh1-3+ho2<=>ic5h9oh-3ooh-4 1.00e+11 0.00 1.19e+04 ic5h9oh1-3+ho2<=>ic5h9oh-4ooh-3 1.00e+11 0.00 1.19e+04 ! ! class 25 beta decomposition of qooh ic5h9oh-1ooh-3 <=> oh+hocho+ic4h8 1.00e+13 0.00 3.0e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5h9oh-2ooh-4 <=> oh+hoch2cho+c3h6 1.00e+13 0.00 3.0e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5h9oh-3ooh-1 <=> oh+ch3coch3+c2h3oh 1.00e+13 0.00 3.0e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5h9oh-3ooh-1 <=> ch3coch3+ch2cho+h2o 1.00e+13 0.00 2.0e+04 !rate est. for pathway from Welz 2013 JPCL rev / 0.000e+00 0.00 0.000e+00 / ic5h9oh-4ooh-2 <=> oh+ch2o+c4h7oh2-1 1.00e+13 0.00 3.0e+04 rev / 0.000e+00 0.00 0.000e+00 / ! !class 26 qooh + o2 o2qooh ic5h9oh-1ooh-2+o2<=>ic5h9oh-1ooh-2o2 7.54e+12 0.000 0.000e+00 !secondary ic5h9oh-1ooh-3+o2<=>ic5h9oh-1ooh-3o2 1.41e+13 0.000 0.000e+00 !tertiary ic5h9oh-1ooh-4+o2<=>ic5h9oh-1ooh-4o2 4.52e+12 0.000 0.000e+00 !primary ! ic5h9oh-2ooh-1+o2<=>ic5h9oh-2ooh-1o2 1.00e+12 0.000 0.000e+00 !alpha ic5h9oh-2ooh-3+o2<=>ic5h9oh-2ooh-3o2 7.54e+12 0.000 0.000e+00 !secondary ic5h9oh-2ooh-4+o2<=>ic5h9oh-2ooh-4o2 1.41e+13 0.000 0.000e+00 !tertiary ! ic5h9oh-3ooh-1+o2<=>ic5h9oh-3ooh-1o2 1.00e+12 0.000 0.000e+00 !alpha ic5h9oh-3ooh-2+o2<=>ic5h9oh-3ooh-2o2 7.54e+12 0.000 0.000e+00 !secondary ic5h9oh-3ooh-4+o2<=>ic5h9oh-3ooh-4o2 4.52e+12 0.000 0.000e+00 !primary ! ic5h9oh-4ooh-1+o2<=>ic5h9oh-4ooh-1o2 1.00e+12 0.000 0.000e+00 !alpha ic5h9oh-4ooh-2+o2<=>ic5h9oh-4ooh-2o2 7.54e+12 0.000 0.000e+00 !secondary ic5h9oh-4ooh-3+o2<=>ic5h9oh-4ooh-3o2 1.41e+13 0.000 0.000e+00 !tertiary ic5h9oh-4ooh-4+o2<=>ic5h9oh-4ooh-4o2 4.52e+12 0.000 0.000e+00 !primary ! !class 27 Reaction of O2 with alpha-hydroxypentylhydroperoxide radicals ! ic5h9oh-2ooh-1+o2<=>ic5ketdc+ho2 3.780e+20 -2.429 3090. PLOG / 0.001 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.01 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.1 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 1.0 1.315E+18 -1.638 839. / !afactor *2.5 PLOG / 10.0 3.850E+18 -1.771 1120. / !afactor *2.5 PLOG / 100.0 1.512E+20 -2.429 3090. / !afactor /2.5 ! PLOG / 0.01 5.260E+17 -1.637 838. / ! PLOG / 0.1 5.260E+17 -1.637 838. / ! PLOG / 1.0 5.280E+17 -1.638 839. / ! PLOG / 10.0 1.540E+18 -1.771 1120. / ! PLOG / 20.0 1.027E+18 -1.771 1120. / !afactor /1.5 ! PLOG / 40.0 1.890E+20 -2.429 3090. / !afactor /2 ! PLOG / 100.0 1.890E+20 -2.429 3090. / !afactor /2 ! PLOG / 100.0 3.780E+20 -2.429 3090. / ic5h9oh-3ooh-1+o2<=>ic5ketdb+ho2 3.780e+20 -2.429 3090. PLOG / 0.001 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.01 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.1 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 1.0 1.315E+18 -1.638 839. / !afactor *2.5 PLOG / 10.0 3.850E+18 -1.771 1120. / !afactor *2.5 PLOG / 100.0 1.512E+20 -2.429 3090. / !afactor /2.5 ! PLOG / 0.01 5.260E+17 -1.637 838. / ! PLOG / 0.1 5.260E+17 -1.637 838. / ! PLOG / 1.0 5.280E+17 -1.638 839. / ! PLOG / 10.0 1.540E+18 -1.771 1120. / ! PLOG / 20.0 1.027E+18 -1.771 1120. / !afactor /1.5 ! PLOG / 40.0 1.890E+20 -2.429 3090. / !afactor /2 ! PLOG / 100.0 1.890E+20 -2.429 3090. / !afactor /2 ! PLOG / 100.0 3.780E+20 -2.429 3090. / ic5h9oh-4ooh-1+o2<=>ic5ketda+ho2 3.780e+20 -2.429 3090. PLOG / 0.001 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.01 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 0.1 1.315E+18 -1.637 838. / !afactor *2.5 PLOG / 1.0 1.315E+18 -1.638 839. / !afactor *2.5 PLOG / 10.0 3.850E+18 -1.771 1120. / !afactor *2.5 PLOG / 100.0 1.512E+20 -2.429 3090. / !afactor /2.5 ! PLOG / 0.01 5.260E+17 -1.637 838. / ! PLOG / 0.1 5.260E+17 -1.637 838. / ! PLOG / 1.0 5.280E+17 -1.638 839. / ! PLOG / 10.0 1.540E+18 -1.771 1120. / ! PLOG / 20.0 1.027E+18 -1.771 1120. / !afactor /1.5 ! PLOG / 40.0 1.890E+20 -2.429 3090. / !afactor /2 ! PLOG / 100.0 1.890E+20 -2.429 3090. / !afactor /2 ! PLOG / 100.0 3.780E+20 -2.429 3090. / !class 28 o2qooh=ketohydroperoxide+oh and other products ! ! ic5h9oh-1ooh-2o2<=>ic3h7cho+ho2cho+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ic5h9oh-3ooh-2o2<=>ic4ketit+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ic5h9oh-4ooh-2o2<=>ic4ketii+ch2o+oh 2.500e+10 0.000 2.1886e+04 ! waddington mech rate rev/ 0.000e+00 0.000 0.000e+00 / ! ! ic5h9oh-1ooh-2o2<=>ic5ohket1-2+oh 1.000e+11 0.000 2.145e+04 !5s, alpha -2kcal ic5h9oh-1ooh-3o2<=>ic5ohket1-3+oh 1.250e+10 0.000 1.545e+04 !6s, alpha -2kcal ic5h9oh-1ooh-4o2<=>ic5ohket1-4+oh 3.120e+09 0.000 1.365e+04 !7s, alpha -2kcal ! ic5h9oh-2ooh-1o2<=>ic5ohket2-1+oh 1.000e+11 0.000 2.545e+04 !5s beta, +2kcal ic5h9oh-2ooh-3o2<=>ic5ohket2-3+oh 1.000e+11 0.000 2.545e+04 !5s beta, +2kcal ic5h9oh-2ooh-4o2<=>ic5ohket2-4+oh 1.250e+10 0.000 1.945e+04 !6s beta, +2kcal ! ic5h9oh-3ooh-1o2<=>ac3h5ooh+c2h3ooh+oh 9.380e+09 0.000 2.195e+04 !7p, ax2, alternate route from primary rev / 0.000E+00 0.00 0.000E+00 / ic5h9oh-3ooh-2o2<=>ac3h5ooh+hoch2cho+oh 7.500e+10 0.000 2.400E+04 !6p alternate route from primary rev / 0.000E+00 0.00 0.000E+00 / ic5h9oh-3ooh-4o2<=>hoc3h6co+ch2o+oh+oh 2.500e+10 0.000 2.245e+04 !6s beta, +2kcal, alternate route from secondary rev / 0.000E+00 0.00 0.000E+00 / ! ic5h9oh-4ooh-1o2<=>ic5ohket4-1+oh 3.120e+09 0.000 1.895e+04 !7p ic5h9oh-4ooh-2o2<=>ic5ohket4-2+oh 2.500e+10 0.000 2.100e+04 !6p ic5h9oh-4ooh-3o2<=>ic5ohket4-3+oh 2.000e+11 0.000 2.600e+04 !5p ic5h9oh-4ooh-4o2<=>ic5ohket4-4+oh 2.000e+11 0.000 2.600e+04 !5p ! ! !class 29 ketohydroperoxide decomposition ic5ohket1-2<=>oh+ocho+ic3h7cho 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5ohket1-3<=>oh+ch2ocho+ch3coch3 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5ohket1-4<=>oh+c3h6+ocho+ch2o 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ! ic5ohket2-1<=>oh+hocho+ic3h7co 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5ohket2-3<=>oh+hoch2co+ch3coch3 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5ohket2-4<=>oh+ch3chco+ch2oh+ch2o 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ! ! ic5ohket4-1<=>oh+hocho+ch2ch2coch3 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5ohket4-2<=>oh+hoch2cho+ch3coch2 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5ohket4-3<=>oh+hoc2h4cho+ch3co 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ic5ohket4-4<=>oh+hoc3h6co+ch2o 1.000e+16 0.00 3.900e+04 rev / 0.000e+00 0.00 0.000e+00 / ! ! ! class 30 ic5h9oho1-2 + oh <=> ic4h7 + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic5h9oho1-3 + oh <=> ic4h7 + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic5h9oho1-4 + oh <=> ic4h7 + hocho + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic5h9oho2-3 + oh <=> sc3h5cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic5h9oho2-4 + oh <=> sc3h5cho + ch2oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic5h9oho3-4 + oh <=> c2h3cho + pc2h4oh + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ic5h9oho4-4 + oh <=> c4h6oh1-32 + ch2o + h2o 2.50e+12 0 0 rev / 0.00e+00 0 0 / ! ic5h9oho1-2 + ho2<=> ic4h7 + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic5h9oho1-3 + ho2<=> ic4h7 + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic5h9oho1-4 + ho2<=> ic4h7 + hocho + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic5h9oho2-3 + ho2<=> sc3h5cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic5h9oho2-4 + ho2<=> sc3h5cho + ch2oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic5h9oho3-4 + ho2<=> c2h3cho + pc2h4oh + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ic5h9oho4-4 + ho2<=> c4h6oh1-32 + ch2o + h2o2 5.00e+12 0 17700 rev / 0.00e+00 0 0 / ! !class 31 miscellaneous reactions ! hoc3h6cho + o2 = hoc3h6co+ho2 2.000e+13 0.50 4.220e+04 hoc3h6cho + oh = hoc3h6co+h2o 2.690e+10 0.76 -3.400e+02 hoc3h6cho+h = hoc3h6co+h2 4.000e+13 0.00 4.200e+03 hoc3h6cho+o = hoc3h6co + oh 5.000e+12 0.00 1.790e+03 hoc3h6cho+ho2 = hoc3h6co+h2o2 2.800e+12 0.00 1.360e+04 hoc3h6cho+ch3 = hoc3h6co+ch4 1.700e+12 0.00 8.440e+03 hoc3h6cho+ch3o = hoc3h6co+ch3oh 1.150e+11 0.00 1.280e+03 hoc3h6cho+ch3o2 = hoc3h6co+ch3o2h 1.000e+12 0.00 9.500e+03 hoc3h6co = c3h6oh-3+co 1.000e+11 0.00 9.600e+03 ! ! nc4h9cho+o2<=>nc4h9co+ho2 1.200e+05 2.50 3.756e+04 nc4h9cho+oh<=>nc4h9co+h2o 2.000e+06 1.80 -1.300e+03 nc4h9cho+h<=>nc4h9co+h2 4.140e+09 1.12 2.320e+03 nc4h9cho+o<=>nc4h9co+oh 5.940e+12 0.00 1.868e+03 nc4h9cho+ho2<=>nc4h9co+h2o2 4.090e+04 2.50 1.020e+04 nc4h9cho+ch3<=>nc4h9co+ch4 .890e-03 4.62 3.210e+03 nc4h9cho+ch3o<=>nc4h9co+ch3oh 1.000e+12 0.00 3.300e+03 nc4h9cho+ch3o2<=>nc4h9co+ch3o2h 4.090e+04 2.50 1.020e+04 nc4h9cho+oh<=>c4h8cho-1+h2o 5.270e+09 0.97 1.586e+03 nc4h9cho+oh<=>c4h8cho-2+h2o 4.670e+07 1.61 -3.500e+01 nc4h9cho+oh<=>c4h8cho-3+h2o 4.670e+07 1.61 -3.500e+01 nc4h9cho+oh<=>c4h8cho-4+h2o 5.520e+02 3.12 -1.176e+03 nc4h9cho+ho2<=>c4h8cho-1+h2o2 2.379e+04 2.55 1.649e+04 nc4h9cho+ho2<=>c4h8cho-2+h2o2 9.640e+03 2.60 1.391e+04 nc4h9cho+ho2<=>c4h8cho-3+h2o2 9.640e+03 2.60 1.391e+04 nc4h9cho+ho2<=>c4h8cho-4+h2o2 3.440e+12 0.05 1.788e+04 nc4h9co<=>pc4h9+co 1.000e+11 0.00 9.600e+03 c4h8cho-1<=>c2h4+ch2ch2cho 5.984e+18 -1.60 3.043e+04 c4h8cho-2<=>c3h6+ch2cho 2.984e+14 -0.76 2.332e+04 c4h8cho-3<=>c4h8-1+hco 4.797e+14 -0.72 2.435e+04 c4h8cho-3<=>ac3h5cho+ch3 3.643e+13 -0.36 3.033e+04 c4h8cho-4<=>c2h3cho+c2h5 1.863e+18 -1.30 3.083e+04 ! !iso-pentanal ! ic4h9cho+o2<=>ic4h9co+ho2 1.200e+05 2.50 3.756e+04 ic4h9cho+oh<=>ic4h9co+h2o 2.000e+06 1.80 -1.300e+03 ic4h9cho+h<=>ic4h9co+h2 4.140e+09 1.12 2.320e+03 ic4h9cho+o<=>ic4h9co+oh 5.940e+12 0.00 1.868e+03 ic4h9cho+ho2<=>ic4h9co+h2o2 4.090e+04 2.50 1.020e+04 ic4h9cho+ch3<=>ic4h9co+ch4 2.890e-03 4.62 3.210e+03 ic4h9cho+ch3o<=>ic4h9co+ch3oh 1.000e+12 0.00 3.300e+03 ic4h9cho+ch3o2<=>ic4h9co+ch3o2h 4.090e+04 2.50 1.020e+04 ! ic4h9cho+oh<=>ic4h8cho-1+h2o 5.270e+09 0.97 1.586e+03 ic4h9cho+oh<=>ic4h8cho-2+h2o 4.670e+07 1.61 -3.500e+01 ic4h9cho+oh<=>ic4h8cho-3+h2o 4.670e+07 1.61 -3.500e+01 ! ic4h9cho+ho2<=>ic4h8cho-1+h2o2 2.379e+04 2.55 1.649e+04 ic4h9cho+ho2<=>ic4h8cho-2+h2o2 9.640e+03 2.60 1.391e+04 ic4h9cho+ho2<=>ic4h8cho-3+h2o2 9.640e+03 2.60 1.391e+04 ! ic4h9co<=>ic4h9+co 1.000e+11 0.00 9.600e+03 ! ch3+sc3h5cho<=>ic4h8cho-1 1.230e+11 0.00 7.800e+03 ic4h8+hco<=>ic4h8cho-2 1.000e+11 0.00 6.000e+03 c3h6+ch2cho<=>ic4h8cho-3 1.000e+11 0.00 6.000e+03 ch3+ac3h5cho<=>ic4h8cho-3 1.000e+11 0.00 6.000e+03 ! ac3h5cho<=>c3h5-a+hco 1.813e+19 -1.08 6.848e+04 rev/ 1.000e+13 0.00 0.000e+00 / ac3h5cho+oh<=>ac3h5co+h2o 2.690e+10 0.76 -3.400e+02 rev/ 1.741e+10 0.76 3.120e+04 / ac3h5cho+oh<=>c2h3chcho+h2o 3.120e+06 2.00 -2.980e+02 rev/ 1.246e+08 1.79 3.493e+04 / ac3h5cho+ho2<=>ac3h5co+h2o2 3.000e+12 0.00 1.192e+04 rev/ 1.152e+13 -0.33 1.199e+04 / ac3h5cho+ho2<=>c2h3chcho+h2o2 9.630e+03 2.60 1.391e+04 rev/ 2.283e+06 2.06 1.767e+04 / ac3h5cho+ch3o2<=>ac3h5co+ch3o2h 1.000e+12 0.00 1.192e+04 rev/ 1.579e+13 -0.51 1.127e+04 / ac3h5cho+ch3o2<=>c2h3chcho+ch3o2h 1.990e+12 0.00 1.705e+04 rev/ 1.939e+15 -0.72 2.009e+04 / ac3h5co<=>c3h5-a+co 6.199e+15 -1.09 -3.300e+02 rev/ 1.500e+11 0.00 4.810e+03 / c2h3chcho+ho2=>c2h3cho+hco+oh 8.910e+12 0.00 0.000e+00 ! wjp: reverse rate above collisonal. make reaction one way. reaction occurs in 2 steps ! !! c5 submechanisms cc5h10 + oh <=> ic5h9+h2o 1.000e+12 0.00 1.230e+03 rev / 5.000e+12 0.00 2.650e+04 / cc5h10+h <=> ic5h9+h2 1.000e+12 0.00 3.800e+03 rev / 1.000e+12 0.00 2.500e+04 / cc5h10+ch3 <=> ic5h9+ch4 5.000e+11 0.00 7.300e+03 rev / 6.000e+11 0.00 2.500e+04 / cc5h10+o <=> ic5h9 + oh 3.700e+05 2.56 -1.130e+03 rev / 1.000e+12 0.00 2.500e+04 / ic5h9 <=> c3h4-a+c2h5 1.983e+20 -1.63 5.924e+04 rev / 2.000e+11 0.00 8.300e+03 / cc5h10 <=> ch3+c4h72-2 1.000e+16 0.00 7.100e+04 rev/ 1.000e+13 0.00 0.000e+00 / ! dc5h11 <=> c2h4+ic3h7 1.138e+15 -0.42 2.701e+04 rev / 3.300e+11 0.00 7.200e+03 / dc5h11 <=> cc5h10+h 2.199e+16 -0.90 3.748e+04 rev / 1.000e+13 0.00 2.900e+03 / dc5h11 + o2 <=> cc5h10+ho2 3.000e-19 0.00 3.000e+03 rev / 2.000e-19 0.00 1.750e+04 / ! ! ! !!pentane base mech c4_54.8_release nc5h12<=>c5h11-1+h 1.375e+17 -0.360 1.012e+05 rev/ 3.610e+13 0.000 0.000e+00 / nc5h12<=>c5h11-2+h 3.325e+18 -0.763 9.880e+04 rev/ 3.610e+13 0.000 0.000e+00 / nc5h12<=>c5h11-3+h 1.602e+18 -0.758 9.879e+04 rev/ 3.610e+13 0.000 0.000e+00 / nc5h12<=>ch3+pc4h9 6.101e+22 -1.862 8.943e+04 rev/ 4.000e+12 0.000 -5.960e+02 / nc5h12<=>nc3h7+c2h5 3.082e+24 -2.269 8.844e+04 rev/ 4.000e+12 0.000 -5.960e+02 / nc5h12+h<=>c5h11-1+h2 3.490e+05 2.690 6.450e+03 rev/ 3.662e+01 3.326 8.780e+03 / nc5h12+h<=>c5h11-2+h2 2.600e+06 2.400 4.471e+03 rev/ 1.128e+01 3.439 9.236e+03 / nc5h12+h<=>c5h11-3+h2 1.300e+06 2.400 4.471e+03 rev/ 1.171e+01 3.434 9.244e+03 / nc5h12+oh<=>c5h11-1+h2o 2.570e+07 1.800 9.540e+02 rev/ 2.859e+04 2.330 1.818e+04 / nc5h12+oh<=>c5h11-2+h2o 4.900e+06 2.000 -5.960e+02 rev/ 2.254e+02 2.933 1.906e+04 / nc5h12+oh<=>c5h11-3+h2o 2.450e+06 2.000 -5.960e+02 rev/ 2.339e+02 2.928 1.907e+04 / nc5h12+o<=>c5h11-1+oh 2.092e+06 2.424 4.766e+03 rev/ 1.139e+02 3.041 5.684e+03 / nc5h12+o<=>c5h11-2+oh 1.189e+06 2.439 2.846e+03 rev/ 2.678e+00 3.459 6.199e+03 / nc5h12+o<=>c5h11-3+oh 5.946e+05 2.439 2.846e+03 rev/ 2.779e+00 3.454 6.207e+03 / nc5h12+ch3<=>c5h11-1+ch4 9.040e-01 3.650 7.154e+03 rev/ 8.653e-02 3.840 1.102e+04 / nc5h12+ch3<=>c5h11-2+ch4 1.680e+05 2.133 7.574e+03 rev/ 6.650e+02 2.726 1.388e+04 / nc5h12+ch3<=>c5h11-3+ch4 8.400e+04 2.133 7.574e+03 rev/ 6.901e+02 2.721 1.389e+04 / nc5h12+ho2<=>c5h11-1+h2o2 4.080e+01 3.590 1.716e+04 rev/ 2.477e+00 3.531 3.490e+03 / nc5h12+ho2<=>c5h11-2+h2o2 1.264e+02 3.370 1.372e+04 rev/ 3.173e-01 3.714 2.483e+03 / nc5h12+ho2<=>c5h11-3+h2o2 6.320e+01 3.370 1.372e+04 rev/ 3.293e-01 3.709 2.491e+03 / nc5h12+ch3o2<=>c5h11-1+ch3o2h 1.386e+00 3.970 1.828e+04 rev/ 1.637e+00 3.466 3.016e+03 / nc5h12+ch3o2<=>c5h11-2+ch3o2h 2.037e+01 3.580 1.481e+04 rev/ 9.948e-01 3.479 1.975e+03 / nc5h12+ch3o2<=>c5h11-3+ch3o2h 1.019e+01 3.580 1.481e+04 rev/ 1.032e+00 3.474 1.983e+03 / nc5h12+c2h5<=>c5h11-1+c2h6 1.000e+11 0.000 1.340e+04 rev/ 3.200e+11 0.000 1.230e+04 / nc5h12+c2h5<=>c5h11-2+c2h6 1.000e+11 0.000 1.040e+04 rev/ 1.000e+11 0.000 1.290e+04 / nc5h12+c2h5<=>c5h11-3+c2h6 5.000e+10 0.000 1.040e+04 rev/ 1.000e+11 0.000 1.290e+04 / nc5h12+c2h3<=>c5h11-1+c2h4 1.000e+12 0.000 1.800e+04 rev/ 2.600e+12 0.000 2.540e+04 / nc5h12+c2h3<=>c5h11-2+c2h4 8.000e+11 0.000 1.680e+04 rev/ 2.000e+12 0.000 2.420e+04 / nc5h12+c2h3<=>c5h11-3+c2h4 4.000e+11 0.000 1.680e+04 rev/ 2.000e+12 0.000 2.420e+04 / nc5h12+c5h11-1<=>c5h11-2+nc5h12 1.000e+11 0.000 1.040e+04 rev/ 1.000e+11 0.000 1.290e+04 / nc5h12+c5h11-1<=>c5h11-3+nc5h12 5.000e+10 0.000 1.040e+04 rev/ 1.000e+11 0.000 1.290e+04 / nc5h12+c5h11-2<=>c5h11-3+nc5h12 5.000e+10 0.000 1.230e+04 rev/ 1.000e+11 0.000 1.230e+04 / nc5h12+o2cho<=>c5h11-1+ho2cho 1.680e+13 0.000 2.044e+04 rev/ 1.368e+00 3.110 2.295e+03 / nc5h12+o2cho<=>c5h11-2+ho2cho 1.120e+13 0.000 1.769e+04 rev/ 4.306e+03 2.130 4.147e+03 / nc5h12+o2cho<=>c5h11-3+ho2cho 5.600e+12 0.000 1.769e+04 rev/ 4.318e+03 2.130 4.149e+03 / nc5h12+ch3o<=>c5h11-1+ch3oh 3.000e+11 0.000 7.000e+03 rev/ 1.200e+10 0.000 9.200e+03 / nc5h12+ch3o<=>c5h11-2+ch3oh 2.200e+11 0.000 5.000e+03 rev/ 9.000e+09 0.000 7.200e+03 / nc5h12+ch3o<=>c5h11-3+ch3oh 1.100e+11 0.000 5.000e+03 rev/ 9.000e+09 0.000 7.200e+03 / nc5h12+o2<=>c5h11-1+ho2 4.200e+13 0.000 5.280e+04 rev/ 2.311e+10 0.288 4.460e+02 / nc5h12+o2<=>c5h11-2+ho2 2.800e+13 0.000 5.016e+04 rev/ 6.370e+08 0.691 2.310e+02 / nc5h12+o2<=>c5h11-3+ho2 1.400e+13 0.000 5.016e+04 rev/ 6.611e+08 0.686 2.390e+02 / c5h11-1<=>c2h4+nc3h7 2.094e+12 0.451 2.943e+04 rev/ 5.750e+03 2.480 6.130e+03 / c5h11-1<=>h+c5h10-1 3.354e+11 0.608 3.564e+04 rev/ 2.500e+11 0.510 2.620e+03 / c5h11-1<=>c5h11-2 3.875e+09 0.353 1.976e+04 rev/ 1.602e+08 0.756 2.220e+04 / c5h11-1<=>c5h11-3 3.800e+10 0.670 3.660e+04 rev/ 3.262e+09 1.068 3.904e+04 / c5h11-2<=>c5h11-3 3.560e+10 0.880 3.910e+04 rev/ 7.389e+10 0.875 3.911e+04 / c5h11-2<=>c3h6+c2h5 7.990e+11 0.635 2.936e+04 rev/ 5.750e+03 2.480 6.130e+03 / c5h11-2<=>c5h10-1+h 2.353e+10 1.011 3.668e+04 rev/ 4.240e+11 0.510 1.230e+03 / c5h11-2<=>c5h10-2+h 3.988e+11 0.410 3.522e+04 rev/ 2.500e+11 0.510 2.620e+03 / c5h11-3<=>c4h8-1+ch3 2.072e+10 1.119 3.046e+04 rev/ 5.750e+03 2.480 6.130e+03 / c5h11-3<=>c5h10-2+h 8.277e+11 0.405 3.523e+04 rev/ 2.500e+11 0.510 2.620e+03 / c5h10-1<=>c2h5+c3h5-a 9.864e+21 -2.086 7.506e+04 rev/ 4.000e+12 0.000 -5.960e+02 / c5h10-1+h<=>c5h91-3+h2 3.376e+05 2.360 2.070e+02 rev/ 3.096e+05 2.530 2.032e+04 / c5h10-1+h<=>c5h91-4+h2 1.300e+06 2.400 4.471e+03 rev/ 2.777e+02 3.170 1.124e+04 / c5h10-1+h<=>c5h91-5+h2 6.650e+05 2.540 6.756e+03 rev/ 2.193e+03 2.960 1.102e+04 / c5h10-1+o<=>c5h91-3+oh 6.600e+05 2.430 1.210e+03 rev/ 2.658e+05 2.600 1.923e+04 / c5h10-1+o<=>c5h91-4+oh 5.510e+05 2.450 2.830e+03 rev/ 5.169e+01 3.220 7.505e+03 / c5h10-1+o<=>c5h91-5+oh 9.800e+05 2.430 4.750e+03 rev/ 1.419e+03 2.850 6.915e+03 / c5h10-1+oh<=>c5h91-3+h2o 2.764e+04 2.640 -1.919e+03 rev/ 1.097e+05 2.810 3.335e+04 / c5h10-1+oh<=>c5h91-4+h2o 4.670e+07 1.610 -3.500e+01 rev/ 4.319e+04 2.380 2.189e+04 / c5h10-1+oh<=>c5h91-5+h2o 5.270e+09 0.970 1.586e+03 rev/ 7.524e+07 1.390 2.100e+04 / c5h10-1+ch3<=>c5h91-3+ch4 3.690e+00 3.310 4.002e+03 rev/ 8.840e+01 3.480 2.459e+04 / c5h10-1+ch3<=>c5h91-4+ch4 1.510e+00 3.460 5.481e+03 rev/ 8.426e-03 4.230 1.273e+04 / c5h10-1+ch3<=>c5h91-5+ch4 4.521e-01 3.650 7.154e+03 rev/ 3.895e-02 4.070 1.189e+04 / c5h10-1+o2<=>c5h91-3+ho2 2.200e+12 0.000 3.722e+04 rev/ 3.665e+10 0.490 -1.520e+02 / c5h10-1+o2<=>c5h91-4+ho2 2.000e+13 0.000 4.964e+04 rev/ 7.760e+07 1.090 -1.072e+03 / c5h10-1+o2<=>c5h91-5+ho2 3.000e+13 0.000 5.229e+04 rev/ 1.797e+09 0.750 -9.320e+02 / c5h10-1+ho2<=>c5h91-3+h2o2 4.820e+03 2.550 1.053e+04 rev/ 1.136e+05 2.390 1.433e+04 / c5h10-1+ho2<=>c5h91-4+h2o2 9.640e+03 2.600 1.391e+04 rev/ 5.292e+01 3.040 4.372e+03 / c5h10-1+ho2<=>c5h91-5+h2o2 2.380e+04 2.550 1.649e+04 rev/ 2.017e+03 2.640 4.446e+03 / c5h10-1+ch3o2<=>c5h91-3+ch3o2h 4.820e+03 2.550 1.053e+04 rev/ 2.366e+05 2.210 1.131e+04 / c5h10-1+ch3o2<=>c5h91-4+ch3o2h 9.640e+03 2.600 1.391e+04 rev/ 1.102e+02 2.860 1.352e+03 / c5h10-1+ch3o2<=>c5h91-5+ch3o2h 2.380e+04 2.550 1.649e+04 rev/ 4.200e+03 2.470 1.426e+03 / c5h10-1+ch3o<=>c5h91-3+ch3oh 4.000e+01 2.900 8.609e+03 rev/ 1.769e+01 3.090 2.699e+04 / c5h10-1+ch3o<=>c5h91-4+ch3oh 1.450e+11 0.000 4.571e+03 rev/ 1.493e+07 0.790 9.611e+03 / c5h10-1+ch3o<=>c5h91-5+ch3oh 2.170e+11 0.000 6.458e+03 rev/ 3.450e+08 0.450 8.988e+03 / c5h10-2+h<=>c5h91-3+h2 1.730e+05 2.500 2.492e+03 rev/ 4.561e+06 2.060 1.975e+04 / c5h10-2+h<=>c5h92-4+h2 3.376e+05 2.360 2.070e+02 rev/ 4.361e+06 2.100 2.033e+04 / c5h10-2+h<=>c5h92-5+h2 6.651e+05 2.540 6.756e+03 rev/ 3.085e+04 2.540 1.103e+04 / c5h10-2+o<=>c5h91-3+oh 4.410e+05 2.420 3.150e+03 rev/ 5.107e+06 1.980 1.831e+04 / c5h10-2+o<=>c5h92-4+oh 9.900e+05 2.430 1.210e+03 rev/ 5.617e+06 2.170 1.924e+04 / c5h10-2+o<=>c5h92-5+oh 9.800e+05 2.430 4.750e+03 rev/ 1.996e+04 2.420 6.931e+03 / c5h10-2+oh<=>c5h91-3+h2o 3.120e+06 2.000 -2.980e+02 rev/ 3.562e+08 1.560 3.211e+04 / c5h10-2+oh<=>c5h92-4+h2o 2.764e+04 2.640 -1.919e+03 rev/ 1.546e+06 2.380 3.336e+04 / c5h10-2+oh<=>c5h92-5+h2o 5.270e+09 0.970 1.586e+03 rev/ 1.058e+09 0.960 2.102e+04 / c5h10-2+ch3<=>c5h91-3+ch4 2.210e+00 3.500 5.675e+03 rev/ 1.522e+03 3.060 2.341e+04 / c5h10-2+ch3<=>c5h92-4+ch4 3.690e+00 3.310 4.002e+03 rev/ 1.245e+03 3.050 2.461e+04 / c5h10-2+ch3<=>c5h92-5+ch4 4.521e-01 3.650 7.154e+03 rev/ 5.478e-01 3.640 1.191e+04 / c5h10-2+o2<=>c5h91-3+ho2 3.300e+12 0.000 3.990e+04 rev/ 1.581e+12 -0.110 -3.260e+02 / c5h10-2+o2<=>c5h92-4+ho2 2.200e+12 0.000 3.722e+04 rev/ 5.163e+11 0.070 -1.360e+02 / c5h10-2+o2<=>c5h92-5+ho2 3.000e+13 0.000 5.229e+04 rev/ 2.528e+10 0.320 -9.160e+02 / c5h10-2+ho2<=>c5h91-3+h2o2 9.639e+03 2.600 1.391e+04 rev/ 6.532e+06 1.840 1.486e+04 / c5h10-2+ho2<=>c5h92-4+h2o2 4.820e+03 2.550 1.053e+04 rev/ 1.600e+06 1.960 1.435e+04 / c5h10-2+ho2<=>c5h92-5+h2o2 2.380e+04 2.550 1.649e+04 rev/ 2.837e+04 2.220 4.462e+03 / c5h10-2+ch3o2<=>c5h91-3+ch3o2h 9.639e+03 2.600 1.391e+04 rev/ 1.360e+07 1.660 1.184e+04 / c5h10-2+ch3o2<=>c5h92-4+ch3o2h 4.820e+03 2.550 1.053e+04 rev/ 3.332e+06 1.790 1.133e+04 / c5h10-2+ch3o2<=>c5h92-5+ch3o2h 2.380e+04 2.550 1.649e+04 rev/ 5.908e+04 2.040 1.442e+03 / c5h10-2+ch3o<=>c5h91-3+ch3oh 9.000e+01 2.950 1.199e+04 rev/ 1.144e+03 2.540 2.751e+04 / c5h10-2+ch3o<=>c5h92-4+ch3oh 4.000e+01 2.900 8.609e+03 rev/ 2.491e+02 2.670 2.701e+04 / c5h10-2+ch3o<=>c5h92-5+ch3oh 2.170e+11 0.000 6.458e+03 rev/ 4.853e+09 0.020 9.004e+03 / c5h91-3+ho2<=>c5h9o1-3+oh 9.640e+12 0.000 0.000e+00 rev/ 6.088e+15 -1.070 1.572e+04 / c5h91-3+ch3o2<=>c5h9o1-3+ch3o 9.640e+12 0.000 0.000e+00 rev/ 5.946e+17 -1.650 2.048e+04 / c5h91-3+c2h5o2<=>c5h9o1-3+c2h5o 9.640e+12 0.000 0.000e+00 rev/ 3.893e+14 -0.720 1.833e+04 / c5h92-4+ho2<=>c5h9o2-4+oh 9.640e+12 0.000 0.000e+00 rev/ 7.027e+15 -1.240 1.589e+04 / c5h92-4+ch3o2<=>c5h9o2-4+ch3o 9.640e+12 0.000 0.000e+00 rev/ 6.863e+17 -1.820 2.065e+04 / c5h92-4+c2h5o2<=>c5h9o2-4+c2h5o 9.640e+12 0.000 0.000e+00 rev/ 4.493e+14 -0.890 1.849e+04 / c5h91-3<=>c4h6+ch3 7.554e+14 -0.520 3.852e+04 rev/ 1.000e+11 0.000 7.800e+03 / c5h91-3<=>c5h81-3+h 4.733e+11 0.636 4.264e+04 rev/ 2.500e+11 0.510 2.620e+03 / c5h91-4<=>c3h6+c2h3 5.814e+11 0.170 3.585e+04 rev/ 1.000e+11 0.000 7.800e+03 / c5h91-5<=>c2h4+c3h5-a 7.157e+16 -1.420 1.775e+04 rev/ 1.000e+11 0.000 7.800e+03 / c5h92-4<=>c5h81-3+h 2.015e+15 -0.340 4.603e+04 rev/ 1.000e+13 0.000 1.200e+03 / c5h92-5<=>c2h4+c3h5-s 8.899e+16 -1.180 4.218e+04 rev/ 2.000e+11 0.000 7.800e+03 / c5h9o1-3<=>c2h3cho+c2h5 3.131e+19 -1.850 1.067e+04 rev/ 1.000e+11 0.000 9.600e+03 / c5h9o1-3<=>c2h5cho+c2h3 1.417e+18 -1.560 2.334e+04 rev/ 1.000e+11 0.000 9.600e+03 / c5h81-3+oh<=>ch2o+c4h71-3 1.000e+12 0.000 0.000e+00 rev/ 1.000e+11 0.000 1.500e+04 / c5h81-3+oh<=>c2h3cho+c2h5 1.000e+12 0.000 0.000e+00 rev/ 1.000e+11 0.000 1.500e+04 / c5h81-3+oh<=>ch3cho+c3h5-s 1.000e+12 0.000 0.000e+00 rev/ 1.000e+11 0.000 1.500e+04 / c5h9o2-4<=>sc3h5cho+ch3 5.983e+15 -1.130 9.941e+03 rev/ 1.000e+11 0.000 9.600e+03 / c5h9o2-4<=>ch3cho+c3h5-s 1.073e+22 -2.660 2.965e+04 rev/ 1.000e+11 0.000 9.600e+03 / c5h10-2(+m)<=>ch3+c4h71-3(+m) 6.486e+19 -1.367 7.632e+04 !rev/ 8.000e+12 0.000 -5.960e+02 / low / 1.5270+104 -2.4826e+01 9.4800e+04 / troe / 5.3010e-03 1.4370e+02 1.6770e+13 3.6710e+03 / !troe fall-off reaction c5h11-1+o2<=>c5h10-1+ho2 8.370e-01 3.590 1.196e+04 rev/ 1.307e+00 3.420 2.781e+04 / c5h11-2+o2<=>c5h10-1+ho2 5.350e-01 3.710 9.322e+03 rev/ 2.021e+01 3.137 2.274e+04 / c5h11-2+o2<=>c5h10-2+ho2 1.070e+00 3.710 9.322e+03 rev/ 1.406e+00 3.738 2.559e+04 / c5h11-3+o2<=>c5h10-2+ho2 2.140e+00 3.710 9.322e+03 rev/ 1.355e+00 3.743 2.558e+04 / c5h11-1+ho2<=>c5h11o-1+oh 9.000e+12 0.000 -1.000e+03 rev/ 1.944e+15 -0.479 2.621e+04 / c5h11-2+ho2<=>c5h11o-2+oh 9.000e+12 0.000 -1.000e+03 rev/ 3.143e+17 -1.132 2.822e+04 / c5h11-3+ho2<=>c5h11o-3+oh 9.000e+12 0.000 -1.000e+03 rev/ 3.019e+17 -1.127 2.821e+04 / c5h11-1+ch3o2<=>c5h11o-1+ch3o 9.000e+12 0.000 -1.000e+03 rev/ 1.216e+14 -0.180 3.045e+04 / c5h11-2+ch3o2<=>c5h11o-2+ch3o 9.000e+12 0.000 -1.000e+03 rev/ 1.966e+16 -0.833 3.246e+04 / c5h11-3+ch3o2<=>c5h11o-3+ch3o 9.000e+12 0.000 -1.000e+03 rev/ 1.889e+16 -0.828 3.245e+04 / c5h11o2-1+nc5h12<=>c5h11o2h-1+c5h11-1 1.210e+13 0.000 2.043e+04 rev/ 1.440e+10 0.000 1.500e+04 / c5h11o2-2+nc5h12<=>c5h11o2h-2+c5h11-1 1.210e+13 0.000 2.043e+04 rev/ 1.440e+10 0.000 1.500e+04 / c5h11o2-3+nc5h12<=>c5h11o2h-3+c5h11-1 1.210e+13 0.000 2.043e+04 rev/ 1.440e+10 0.000 1.500e+04 / c5h11o2-1+nc5h12<=>c5h11o2h-1+c5h11-2 8.064e+12 0.000 1.770e+04 rev/ 1.440e+10 0.000 1.500e+04 / c5h11o2-2+nc5h12<=>c5h11o2h-2+c5h11-2 8.064e+12 0.000 1.770e+04 rev/ 1.440e+10 0.000 1.500e+04 / c5h11o2-3+nc5h12<=>c5h11o2h-3+c5h11-2 8.064e+12 0.000 1.770e+04 rev/ 1.440e+10 0.000 1.500e+04 / c5h11o2-1+nc5h12<=>c5h11o2h-1+c5h11-3 4.032e+12 0.000 1.770e+04 rev/ 1.440e+10 0.000 1.500e+04 / c5h11o2-2+nc5h12<=>c5h11o2h-2+c5h11-3 4.032e+12 0.000 1.770e+04 rev/ 1.440e+10 0.000 1.500e+04 / c5h11o2-3+nc5h12<=>c5h11o2h-3+c5h11-3 4.032e+12 0.000 1.770e+04 rev/ 1.440e+10 0.000 1.500e+04 / c5h11-1+c5h11o2-1<=>c5h11o-1+c5h11o-1 9.000e+12 0.000 -1.000e+03 rev/ 5.940e+13 -0.130 2.991e+04 / c5h11-1+c5h11o2-2<=>c5h11o-1+c5h11o-2 9.000e+12 0.000 -1.000e+03 rev/ 5.285e+13 -0.116 2.960e+04 / c5h11-1+c5h11o2-3<=>c5h11o-1+c5h11o-3 9.000e+12 0.000 -1.000e+03 rev/ 1.053e+14 -0.116 2.960e+04 / c5h11-2+c5h11o2-1<=>c5h11o-2+c5h11o-1 9.000e+12 0.000 -1.000e+03 rev/ 9.604e+15 -0.783 3.192e+04 / c5h11-2+c5h11o2-2<=>c5h11o-2+c5h11o-2 9.000e+12 0.000 -1.000e+03 rev/ 8.544e+15 -0.769 3.162e+04 / c5h11-2+c5h11o2-3<=>c5h11o-2+c5h11o-3 9.000e+12 0.000 -1.000e+03 rev/ 1.703e+16 -0.769 3.162e+04 / c5h11-3+c5h11o2-1<=>c5h11o-3+c5h11o-1 9.000e+12 0.000 -1.000e+03 rev/ 9.225e+15 -0.778 3.192e+04 / c5h11-3+c5h11o2-2<=>c5h11o-3+c5h11o-2 9.000e+12 0.000 -1.000e+03 rev/ 8.206e+15 -0.764 3.161e+04 / c5h11-3+c5h11o2-3<=>c5h11o-3+c5h11o-3 9.000e+12 0.000 -1.000e+03 rev/ 1.636e+16 -0.764 3.161e+04 / c5h11o2-1+c5h11o2-2<=>o2+c5h11o-1+c5h11o-2 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / c5h11o2-1+c5h11o2-3<=>o2+c5h11o-1+c5h11o-3 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / c5h11o2-1+ch3o2<=>o2+c5h11o-1+ch3o 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / c5h11o2-1+c5h11o2-1<=>o2+c5h11o-1+c5h11o-1 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / h2o2+c5h11o2-1<=>ho2+c5h11o2h-1 2.400e+12 0.000 1.000e+04 rev/ 2.400e+12 0.000 1.000e+04 / c5h11o2-1+ho2<=>c5h11o2h-1+o2 1.750e+10 0.000 -3.275e+03 rev/ 3.746e+13 -0.791 3.362e+04 / c5h11o2-2+ch3o2<=>o2+c5h11o-2+ch3o 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / c5h11o2-2+c5h11o2-3<=>c5h11o-2+c5h11o-3+o2 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / c5h11o2-2+c5h11o2-2<=>o2+c5h11o-2+c5h11o-2 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / h2o2+c5h11o2-2<=>ho2+c5h11o2h-2 2.400e+12 0.000 1.000e+04 rev/ 2.400e+12 0.000 1.000e+04 / c5h11o2-2+ho2<=>c5h11o2h-2+o2 1.750e+10 0.000 -3.275e+03 rev/ 4.380e+13 -0.812 3.364e+04 / c5h11o2-3+ch3o2<=>o2+c5h11o-3+ch3o 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / c5h11o2-3+c5h11o2-3<=>o2+c5h11o-3+c5h11o-3 1.400e+16 -1.610 1.860e+03 rev/ 0.000e+00 0.000 0.000e+00 / h2o2+c5h11o2-3<=>ho2+c5h11o2h-3 2.400e+12 0.000 1.000e+04 rev/ 2.400e+12 0.000 1.000e+04 / c5h11o2-3+ho2<=>c5h11o2h-3+o2 1.750e+10 0.000 -3.275e+03 rev/ 4.380e+13 -0.812 3.364e+04 / c5h11o2h-1<=>c5h11o-1+oh 1.000e+16 0.000 3.900e+04 rev/ 1.951e+07 1.932 -6.522e+03 / c5h11o2h-2<=>c5h11o-2+oh 1.000e+16 0.000 3.900e+04 rev/ 1.485e+07 1.968 -6.852e+03 / c5h11o2h-3<=>c5h11o-3+oh 1.000e+16 0.000 3.900e+04 rev/ 2.960e+07 1.968 -6.852e+03 / !c5h11o-1<=>ch2o+pc4h9 5.661e+20 -2.247 2.496e+04 !rev/ 6.250e+10 0.000 1.190e+04 / c5h11o-2<=>ch3cho+nc3h7 1.689e+22 -2.601 1.955e+04 rev/ 7.500e+10 0.000 1.190e+04 / c5h11o-3<=>c2h5+c2h5cho 1.239e+18 -1.199 1.859e+04 rev/ 8.500e+10 0.000 1.190e+04 / c5h11o2-1<=>c5h11-1+o2 2.338e+20 -1.620 3.583e+04 rev/ 4.520e+12 0.000 0.000e+00 / c5h11o2-2<=>c5h11-2+o2 7.087e+22 -2.287 3.815e+04 rev/ 7.540e+12 0.000 0.000e+00 / c5h11o2-3<=>c5h11-3+o2 3.415e+22 -2.282 3.815e+04 rev/ 7.540e+12 0.000 0.000e+00 / c5h11o2-1<=>c5h10ooh1-2 2.000e+11 0.000 2.645e+04 rev/ 2.083e+10 -0.106 1.345e+04 / c5h11o2-1<=>c5h10ooh1-3 2.500e+10 0.000 2.045e+04 rev/ 2.604e+09 -0.106 7.450e+03 / c5h11o2-1<=>c5h10ooh1-4 3.125e+09 0.000 1.865e+04 rev/ 3.255e+08 -0.106 5.650e+03 / c5h11o2-1<=>c5h10ooh1-5 5.860e+08 0.000 2.515e+04 rev/ 1.379e+09 -0.503 9.693e+03 / c5h11o2-2<=>c5h10ooh2-1 3.000e+11 0.000 2.900e+04 rev/ 7.790e+11 -0.517 1.356e+04 / c5h11o2-2<=>c5h10ooh2-3 2.000e+11 0.000 2.645e+04 rev/ 2.698e+10 -0.140 1.350e+04 / c5h11o2-2<=>c5h10ooh2-4 2.500e+10 0.000 2.045e+04 rev/ 3.372e+09 -0.140 7.500e+03 / c5h11o2-2<=>c5h10ooh2-5 4.688e+09 0.000 2.195e+04 rev/ 1.217e+10 -0.517 6.510e+03 / c5h11o2-3<=>c5h10ooh3-1 7.500e+10 0.000 2.400e+04 rev/ 1.948e+11 -0.517 8.560e+03 / c5h11o2-3<=>c5h10ooh3-2 4.000e+11 0.000 2.645e+04 rev/ 5.396e+10 -0.140 1.350e+04 / c5h11o2-1<=>c5h10-1+ho2 5.044e+38 -8.110 4.049e+04 rev/ 1.523e+31 -6.660 2.051e+04 / c5h11o2-2<=>c5h10-1+ho2 5.075e+42 -9.410 4.149e+04 rev/ 2.039e+34 -7.696 1.675e+04 / c5h11o2-2<=>c5h10-2+ho2 5.044e+38 -8.110 4.049e+04 rev/ 7.050e+28 -5.795 1.860e+04 / c5h11o2-3<=>c5h10-2+ho2 1.009e+39 -8.110 4.049e+04 rev/ 1.410e+29 -5.795 1.860e+04 / c5h10ooh1-2<=>c5h10o1-2+oh 6.000e+11 0.000 2.200e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh1-3<=>c5h10o1-3+oh 7.500e+10 0.000 1.525e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh1-4<=>c5h10o1-4+oh 9.375e+09 0.000 6.000e+03 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh1-5<=>c5h10o1-5+oh 1.172e+09 0.000 1.800e+03 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh2-1<=>c5h10o1-2+oh 6.000e+11 0.000 2.200e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh2-3<=>c5h10o2-3+oh 6.000e+11 0.000 2.200e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh2-4<=>c5h10o2-4+oh 7.500e+10 0.000 1.525e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh2-5<=>c5h10o1-4+oh 9.375e+09 0.000 6.000e+03 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh3-2<=>c5h10o2-3+oh 6.000e+11 0.000 2.200e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh3-1<=>c5h10o1-3+oh 7.500e+10 0.000 1.525e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-2+oh<=>ch2co+nc3h7+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-3+oh<=>c2h4+c2h5co+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-4+oh<=>ch3coch2+c2h4+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-5+oh<=>ch2ch2cho+c2h4+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o2-3+oh<=>ch3chco+c2h5+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o2-4+oh<=>ch3co+c3h6+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-2+oh<=>c2h3cho+c2h5+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-3+oh<=>hco+c4h8-1+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-4+oh<=>ch2cho+c3h6+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-5+oh<=>ch2o+c4h71-3+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o2-3+oh<=>c2h3coch3+ch3+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o2-4+oh<=>ch3cho+c3h5-s+h2o 2.500e+12 0.000 0.000e+00 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-2+ho2<=>ch2co+nc3h7+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-3+ho2<=>c2h4+c2h5co+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-4+ho2<=>ch3coch2+c2h4+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-5+ho2<=>ch2ch2cho+c2h4+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o2-3+ho2<=>ch3chco+c2h5+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o2-4+ho2<=>ch3co+c3h6+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-2+ho2<=>c2h3cho+c2h5+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-3+ho2<=>hco+c4h8-1+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-4+ho2<=>ch2cho+c3h6+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o1-5+ho2<=>ch2o+c4h71-3+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o2-3+ho2<=>c2h3coch3+ch3+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10o2-4+ho2<=>ch3cho+c3h5-s+h2o2 5.000e+12 0.000 1.770e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh1-2<=>c5h10-1+ho2 3.449e+17 -1.556 1.798e+04 rev/ 1.000e+11 0.000 1.100e+04 / c5h10ooh2-1<=>c5h10-1+ho2 6.462e+19 -2.231 2.105e+04 rev/ 1.000e+11 0.000 1.175e+04 / c5h10ooh2-3<=>c5h10-2+ho2 9.651e+19 -2.455 2.068e+04 rev/ 1.000e+11 0.000 1.175e+04 / c5h10ooh3-2<=>c5h10-2+ho2 9.651e+19 -2.455 2.068e+04 rev/ 1.000e+11 0.000 1.175e+04 / c5h10ooh1-3<=>oh+ch2o+c4h8-1 8.283e+13 -0.170 3.009e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh2-4<=>oh+ch3cho+c3h6 8.312e+17 -1.400 2.717e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh3-1<=>oh+c2h5cho+c2h4 3.096e+18 -1.730 2.682e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10ooh1-2o2<=>c5h10ooh1-2+o2 8.039e+22 -2.295 3.797e+04 rev/ 7.540e+12 0.000 0.000e+00 / c5h10ooh1-3o2<=>c5h10ooh1-3+o2 8.039e+22 -2.295 3.797e+04 rev/ 7.540e+12 0.000 0.000e+00 / c5h10ooh1-4o2<=>c5h10ooh1-4+o2 8.039e+22 -2.295 3.797e+04 rev/ 7.540e+12 0.000 0.000e+00 / c5h10ooh1-5o2<=>c5h10ooh1-5+o2 2.777e+20 -1.623 3.569e+04 rev/ 4.520e+12 0.000 0.000e+00 / c5h10ooh2-1o2<=>c5h10ooh2-1+o2 2.572e+20 -1.620 3.565e+04 rev/ 4.520e+12 0.000 0.000e+00 / c5h10ooh2-3o2<=>c5h10ooh2-3+o2 7.251e+22 -2.290 3.791e+04 rev/ 7.540e+12 0.000 0.000e+00 / c5h10ooh2-4o2<=>c5h10ooh2-4+o2 7.251e+22 -2.290 3.791e+04 rev/ 7.540e+12 0.000 0.000e+00 / c5h10ooh2-5o2<=>c5h10ooh2-5+o2 2.572e+20 -1.620 3.565e+04 rev/ 4.520e+12 0.000 0.000e+00 / c5h10ooh3-1o2<=>c5h10ooh3-1+o2 2.572e+20 -1.620 3.565e+04 rev/ 4.520e+12 0.000 0.000e+00 / c5h10ooh3-2o2<=>c5h10ooh3-2+o2 7.251e+22 -2.290 3.791e+04 rev/ 7.540e+12 0.000 0.000e+00 / c5h10ooh1-2o2<=>nc5ket12+oh 2.000e+11 0.000 2.600e+04 rev/ 2.780e+04 1.354 4.855e+04 / c5h10ooh1-3o2<=>nc5ket13+oh 2.500e+10 0.000 2.100e+04 rev/ 1.109e+03 1.533 4.434e+04 / c5h10ooh1-4o2<=>nc5ket14+oh 3.125e+09 0.000 1.895e+04 rev/ 1.386e+02 1.533 4.229e+04 / c5h10ooh1-5o2<=>nc5ket15+oh 3.907e+08 0.000 2.215e+04 rev/ 2.011e+01 1.504 4.548e+04 / c5h10ooh2-1o2<=>nc5ket21+oh 1.000e+11 0.000 2.345e+04 rev/ 2.785e+02 1.883 4.965e+04 / c5h10ooh2-3o2<=>nc5ket23+oh 1.000e+11 0.000 2.345e+04 rev/ 1.346e+03 1.773 4.872e+04 / c5h10ooh2-4o2<=>nc5ket24+oh 1.250e+10 0.000 1.745e+04 rev/ 5.624e+01 1.946 4.351e+04 / c5h10ooh2-5o2<=>nc5ket25+oh 1.563e+09 0.000 1.565e+04 rev/ 9.716e+00 1.893 4.172e+04 / c5h10ooh3-1o2<=>nc5ket31+oh 1.250e+10 0.000 1.745e+04 rev/ 6.548e+01 1.882 4.382e+04 / c5h10ooh3-2o2<=>nc5ket32+oh 1.000e+11 0.000 2.345e+04 rev/ 9.884e+02 1.781 4.899e+04 / nc5ket12<=>nc3h7cho+hco+oh 1.000e+16 0.000 3.900e+04 rev/ 0.000e+00 0.000 0.000e+00 / nc5ket13<=>c2h5cho+ch2cho+oh 1.000e+16 0.000 3.900e+04 rev/ 0.000e+00 0.000 0.000e+00 / nc5ket14<=>ch3cho+ch2ch2cho+oh 1.000e+16 0.000 3.900e+04 rev/ 0.000e+00 0.000 0.000e+00 / nc5ket15<=>ch2o+c3h6cho-1+oh 1.000e+16 0.000 3.900e+04 rev/ 0.000e+00 0.000 0.000e+00 / nc5ket21<=>ch2o+nc3h7co+oh 1.000e+16 0.000 3.900e+04 rev/ 0.000e+00 0.000 0.000e+00 / nc5ket23<=>c2h5cho+ch3co+oh 1.000e+16 0.000 3.900e+04 rev/ 0.000e+00 0.000 0.000e+00 / nc5ket24<=>ch3cho+ch3coch2+oh 1.000e+16 0.000 3.900e+04 rev/ 0.000e+00 0.000 0.000e+00 / nc5ket25<=>ch2o+ch2ch2coch3+oh 1.000e+16 0.000 3.900e+04 rev/ 0.000e+00 0.000 0.000e+00 / nc5ket31<=>ch2o+c2h5coch2+oh 1.000e+16 0.000 3.900e+04 rev/ 0.000e+00 0.000 0.000e+00 / nc5ket32<=>ch3cho+c2h5co+oh 1.000e+16 0.000 3.900e+04 rev/ 0.000e+00 0.000 0.000e+00 / c5h10oh-1<=>c5h10-1+oh 1.500e+13 0.000 2.583e+04 rev/ 4.750e+12 0.000 -7.820e+02 / c5h10oh-2<=>c5h10-2+oh 1.500e+13 0.000 2.583e+04 rev/ 4.750e+12 0.000 -7.820e+02 / o2c5h10oh-1<=>c5h10oh-1+o2 1.058e+21 -1.840 3.775e+04 rev/ 2.000e+12 0.000 0.000e+00 / o2c5h10oh-1<=>nc3h7cho+ch2o+oh 2.500e+10 0.000 1.886e+04 rev/ 0.000e+00 0.000 0.000e+00 / o2c5h10oh-2<=>c5h10oh-2+o2 3.385e+21 -2.010 3.787e+04 rev/ 2.000e+12 0.000 0.000e+00 / o2c5h10oh-2<=>c2h5cho+ch3cho+oh 2.500e+10 0.000 1.886e+04 rev/ 0.000e+00 0.000 0.000e+00 / ! ! ! ! !-------------------------------------------------------------------------------!