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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 + CH3CH2
Reaction order:   2
Temperature:   600 - 3000 K
Rate expression:   3.82x10-39 [cm3/molecule s] (T/298 K)3.57 e32310 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Significant minor channel at all temperatures, 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 3.02E-35
700 2.08E-35
800 1.67E-35
900 1.48E-35
1000 1.40E-35
1100 1.38E-35
1200 1.41E-35
1300 1.46E-35
1400 1.54E-35
1500 1.63E-35
1600 1.75E-35
1700 1.88E-35
1800 2.03E-35
1900 2.20E-35
2000 2.39E-35
2100 2.59E-35
2200 2.81E-35
2300 3.05E-35
2400 3.31E-35
2500 3.59E-35
2600 3.89E-35
2700 4.21E-35
2800 4.55E-35
2900 4.92E-35
3000 5.31E-35