! First column: pressure (atm), second column: pre-exponential parameter (cm3 s-1 or s-1), ! third column: exponent of T, fourth column: exponential parameter (cal/mol) ! k(T) = A * T^m * exp(-Ea/RT) ! N2 bath gas, temperature range: 200–500 K R => Int1a (Pentan-3-oneoxide (DECI) => (Z)-Pentan-2-en-3-peroxol) PLOG/ 0.00986922 6.03E-39 13.44 0.000/ PLOG/ 0.0197384 1.877E-35 12.25 0.000/ PLOG/ 0.0493461 3.047E-31 10.82 0.000/ PLOG/ 0.0986922 1.974E-28 9.882 0.000/ PLOG/ 0.197384 5.697E-26 9.078 0.000/ PLOG/ 0.493461 2.671E-23 8.235 0.000/ PLOG/ 0.986922 8.924E-22 7.788 0.000/ PLOG/ 1.97384 9.206E-21 7.538 0.000/ PLOG/ 4.93461 2.186E-20 7.583 0.000/ PLOG/ 9.86922 5.186E-21 7.975 0.000/ PLOG/ 19.7384 6.696E-28 10.55 -1102/ PLOG/ 49.3461 5.433E-19 7.928 1558/ PLOG/ 98.6922 6.576E-23 9.609 1524/ R => Int1b (Pentan-3-oneoxide (DECI) => (E)-Pentan-2-en-3-peroxol) PLOG/ 0.00986922 0.01672 0.4043 0.000/ PLOG/ 0.0197384 0.00434 0.8278 0.000/ PLOG/ 0.0493461 0.001116 1.288 0.000/ PLOG/ 0.0986922 5.166E-29 10.10 -5158/ PLOG/ 0.197384 2.97E-18 6.646 -2716/ PLOG/ 0.493461 2.936E-5 2.521 383.6/ PLOG/ 0.986922 534.2 0.3020 2311/ PLOG/ 1.97384 1.733E6 -0.6159 3570/ PLOG/ 4.93461 1.173E4 0.5193 3963/ PLOG/ 9.86922 0.02179 2.772 3458/ PLOG/ 19.7384 5.878E-10 5.627 2544/ PLOG/ 49.3461 8.545E-21 9.624 1041/ PLOG/ 98.6922 1.396E-28 12.45 -133.6/ R => Int2 (Pentan-3-oneoxide (DECI) => (R/S)-2-Hydroxypentan-3-one) PLOG/ 0.00986922 6.884E-32 11.99 -2160/ PLOG/ 0.0197384 3.434E-36 13.54 -2834/ PLOG/ 0.0493461 4.496E-41 15.32 -3551/ PLOG/ 0.0986922 1.660E-43 16.23 -3820/ PLOG/ 0.197384 7.423E-45 16.77 -3845/ PLOG/ 0.493461 7.934E-45 16.87 -3462/ PLOG/ 0.986922 1.954E-43 16.48 -2852/ PLOG/ 1.97384 1.398E-41 15.94 -2110/ PLOG/ 4.93461 4.369E-39 15.21 -1064/ PLOG/ 9.86922 7.214E-38 14.89 -375.1/ PLOG/ 19.7384 4.693E-38 15.04 41.38/ PLOG/ 49.3461 8.932E-41 16.06 73.69/ PLOG/ 98.6922 2.968E-44 17.30 -226.4/ R => P1 (Pentan-3-oneoxide (DECI) => Pentan-3-on-2-yl + Hydroxyl) PLOG/ 0.00986922 2.666E-12 6.715 2717/ PLOG/ 0.0197384 1.398E-16 8.273 2090/ PLOG/ 0.0493461 5.818E-22 10.23 1304/ PLOG/ 0.0986922 1.865E-25 11.50 822.4/ PLOG/ 0.197384 3.984E-28 12.49 511.4/ PLOG/ 0.493461 6.053E-30 13.22 469.6/ PLOG/ 0.986922 4.863E-30 13.33 726.5/ PLOG/ 1.97384 4.528E-29 13.07 1234/ PLOG/ 4.93461 5.523E-27 12.47 2129/ PLOG/ 9.86922 1.035E-25 12.12 2785/ PLOG/ 19.7384 1.459E-25 12.14 3235/ PLOG/ 49.3461 7.047E-28 13.02 3315/ PLOG/ 98.6922 2.854E-31 14.22 3007/ Int1a => Int2 ((Z)-Pentan-2-en-3-peroxol => (R/S)-2-Hydroxypentan-3-one) PLOG/ 0.00986922 3.382E44 -12.07 1.530E4/ PLOG/ 0.0197384 1.270E45 -12.10 1.552E4/ PLOG/ 0.0493461 2.895E45 -12.10 1.578E4/ PLOG/ 0.0986922 3.818E45 -12.06 1.595E4/ PLOG/ 0.197384 4.645E45 -12.02 1.611E4/ PLOG/ 0.493461 4.770E45 -11.93 1.630E4/ PLOG/ 0.986922 5.151E45 -11.88 1.644E4/ PLOG/ 1.97384 5.782E45 -11.85 1.657E4/ PLOG/ 4.93461 5.798E45 -11.80 1.670E4/ PLOG/ 9.86922 5.475E45 -11.76 1.677E4/ PLOG/ 19.7384 4.106E45 -11.69 1.681E4/ PLOG/ 49.3461 3.165E45 -11.63 1.685E4/ PLOG/ 98.6922 2.736E45 -11.59 1.687E4/ Int1a => P1 ((Z)-Pentan-2-en-3-peroxol => Pentan-3-on-2-yl + Hydroxyl) PLOG/ 0.00986922 1.159E45 -12.08 1.660E4/ PLOG/ 0.0197384 5.165E45 -12.15 1.685E4/ PLOG/ 0.0493461 2.065E46 -12.15 1.718E4/ PLOG/ 0.0986922 4.103E46 -12.11 1.742E4/ PLOG/ 0.197384 4.140E46 -11.96 1.764E4/ PLOG/ 0.493461 4.233E46 -11.79 1.795E4/ PLOG/ 0.986922 4.368E46 -11.67 1.820E4/ PLOG/ 1.97384 4.428E46 -11.55 1.845E4/ PLOG/ 4.93461 4.509E46 -11.42 1.876E4/ PLOG/ 9.86922 3.830E46 -11.31 1.895E4/ PLOG/ 19.7384 1.784E46 -11.12 1.907E4/ PLOG/ 49.3461 1.140E46 -10.98 1.921E4/ PLOG/ 98.6922 6.418E45 -10.85 1.928E4/ Int1b => Int2 ((E)-Pentan-2-en-3-peroxol => (R/S)-2-Hydroxypentan-3-one) PLOG/ 0.00986922 5.793E44 -12.27 1.687E4/ PLOG/ 0.0197384 7.345E44 -12.24 1.701E4/ PLOG/ 0.0493461 1.010E45 -12.22 1.719E4/ PLOG/ 0.0986922 1.168E45 -12.19 1.731E4/ PLOG/ 0.197384 1.332E45 -12.17 1.742E4/ PLOG/ 0.493461 6.310E44 -12.02 1.747E4/ PLOG/ 0.986922 3.756E44 -11.91 1.750E4/ PLOG/ 1.97384 2.491E44 -11.83 1.752E4/ PLOG/ 4.93461 7.402E38 -9.915 1.645E4/ PLOG/ 9.86922 3.568E37 -9.452 1.621E4/ PLOG/ 19.7384 2.974E36 -9.074 1.602E4/ PLOG/ 49.3461 2.659E35 -8.707 1.583E4/ PLOG/ 98.6922 7.812E34 -8.521 1.573E4/ Int1b => P1 ((E)-Pentan-2-en-3-peroxol => Pentan-3-on-2-yl + Hydroxyl) PLOG/ 0.00986922 5.560E45 -12.05 1.807E4/ PLOG/ 0.0197384 5.750E45 -11.92 1.829E4/ PLOG/ 0.0493461 5.988E45 -11.76 1.861E4/ PLOG/ 0.0986922 6.138E45 -11.64 1.886E4/ PLOG/ 0.197384 6.581E45 -11.54 1.912E4/ PLOG/ 0.493461 6.041E45 -11.39 1.943E4/ PLOG/ 0.986922 5.280E45 -11.27 1.965E4/ PLOG/ 1.97384 4.559E45 -11.17 1.983E4/ PLOG/ 4.93461 7.710E44 -10.82 1.989E4/ PLOG/ 9.86922 4.739E24 -3.877 1.586E4/ PLOG/ 19.7384 3.081E21 -2.749 1.531E4/ PLOG/ 49.3461 1.419E18 -1.574 1.472E4/ PLOG/ 98.6922 2.200E16 -0.9385 1.440E4/ !Canonical (high-pressure limit) rate coefficients, temperature range: 200–500 K !unimolecular R => Int1a (Pentan-3-oneoxide (DECI) => (Z)-Pentan-2-en-3-peroxol) 2.469E-63 24.47 -4179 R => Int1b (Pentan-3-oneoxide (DECI) => (E)-Pentan-2-en-3-peroxol) 2.786E-48 19.51 -3319 Int1a => Int2 ((Z)-Pentan-2-en-3-peroxol => (R/S)-2-Hydroxypentan-3-one) 3.434E36 -8.537 1.509E4 Int1b => Int2 ((E)-Pentan-2-en-3-peroxol => (R/S)-2-Hydroxypentan-3-one) 1.056E34 -8.219 1.557E4 Int1a => P1 ((Z)-Pentan-2-en-3-peroxol => Pentan-3-on-2-yl + Hydroxyl) 1.070E21 -2.325 1.438E4 Int1b => P1 ((E)-Pentan-2-en-3-peroxol => Pentan-3-on-2-yl + Hydroxyl) 1.450E13 0.1741 1.382E4 !bimolecular P1 => Int1a (Pentan-3-on-2-yl + Hydroxyl => (Z)-Pentan-2-en-3-peroxol) 7.978E-10 -1.279 14.98 P1 => Int1b (Pentan-3-on-2-yl + Hydroxyl => (E)-Pentan-2-en-3-peroxol) 1.961E-15 0.4700 -401.9 P1 => Int2 (Pentan-3-on-2-yl + Hydroxyl => (R/S)-2-Hydroxypentan-3-one) 3.533 -4.261 546.8