NIST Chemical Kinetics Database

Author(s):   Xu, Z.F.; Park, J.; Lin, M.C.
Title:   Thermal decomposition of ethanol. III. A computational study of the kinetics and mechanism for the CH₃ + C₂H₅OH reaction
Journal:   J. Chem. Phys.
Volume:   120
Page(s):   6593 - 6599
Year:   2004
Reference type:   Journal article
Squib:   2004XU/PAR6593-6599

Reaction:   C₂H₅OH + ·CH₃ → Products
Reaction order:   2
Temperature:   600 - 3000 K
Rate expression:   1.41x10^-38 [cm³/molecule s] (T/298 K)^4.10 e^{33740 [J/mole]/RT}
Category: Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Sum of three major channels, modified G2/B3LYP 6-311G(d,p) geometries, rates by TST and CVTST plus tunneling

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
600	2.15E-34
700	1.54E-34
800	1.29E-34
900	1.19E-34
1000	1.17E-34
1100	1.20E-34
1200	1.26E-34
1300	1.34E-34
1400	1.46E-34
1500	1.59E-34
1600	1.75E-34
1700	1.94E-34
1800	2.14E-34
1900	2.38E-34
2000	2.64E-34
2100	2.92E-34
2200	3.24E-34
2300	3.59E-34
2400	3.97E-34
2500	4.39E-34
2600	4.84E-34
2700	5.33E-34
2800	5.87E-34
2900	6.44E-34
3000	7.07E-34