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Author(s):   Song, G.; Bozzelli, J.W.
Title:   Reaction pathways, kinetics and thermochemistry of the chemically-activated and stabilized primary methyl radical of methyl ethyl sulfide, CH3CH2SCH2 center dot, with O-3(2) to CH2CH3SCH2OO center dot
Journal:   Combust. Flame
Volume:   204
Page(s):   368 - 379
Year:   2019
Reference type:   Journal article
Squib:   2019SON/BOZ368-379

Reaction:   HOOCH2SCH(·)CH3CH2O + ·OH + CH3CH2S
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   8.54x1010 [s-1] (T/298 K)0.60 e-87864 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 4.32E-5
400 3.43E-1
500 7.72E1
600 2.92E3
700 3.96E4
800 2.83E5
900 1.32E6
1000 4.55E6
1100 1.26E7
1200 2.95E7
1300 6.10E7
1400 1.14E8
1500 1.96E8
1600 3.17E8
1700 4.85E8
1800 7.09E8
1900 9.97E8
2000 1.36E9