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Accessibility information
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 + ·CH3CH4 + CH3CHOH
Reaction order:   2
Temperature:   600 - 3000 K
Rate expression:   1.2x10-38 [cm3/molecule s] (T/298 K)3.37 e31944 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Dominant below 800 K, significant minor channel above 1000 K, modified G2/B3LYP 6-311G(d,p) geometries, rates by TST and CVTST plus tunneling

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
600 7.65E-35
700 5.15E-35
800 4.07E-35
900 3.55E-35
1000 3.30E-35
1100 3.21E-35
1200 3.22E-35
1300 3.29E-35
1400 3.42E-35
1500 3.60E-35
1600 3.81E-35
1700 4.06E-35
1800 4.34E-35
1900 4.65E-35
2000 5.00E-35
2100 5.38E-35
2200 5.79E-35
2300 6.23E-35
2400 6.71E-35
2500 7.22E-35
2600 7.77E-35
2700 8.35E-35
2800 8.97E-35
2900 9.63E-35
3000 1.03E-34