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Author(s):   Tahan, A.; Shiroudi, A.
Title:   Oxidation reaction mechanism and kinetics between OH radicals and alkyl-substituted aliphatic thiols: OH-addition pathways
Journal:   Prog. React. Kinet. Mech.
Volume:   44
Page(s):   157 - 174
Year:   2019
Reference type:   Journal article
Squib:   2019TAH/SHI157-174

Reaction:   C2H5SH + ·OHH2O + CH3CH2S
Reaction order:   2
Temperature:   252 - 425 K
Pressure:  75.00 bar
Rate expression:   4.24x10-18 [cm3/molecule s] e12513 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated using transition state theory and RRKM. The quoted Arrenius parameters are taken from a legend in Figure 3 of the article.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
252 1.66E-15
275 1.01E-15
300 6.40E-16
325 4.35E-16
350 3.12E-16
375 2.35E-16
400 1.83E-16
425 1.46E-16