NIST Chemical Kinetics Database

Author(s):   Sivaramakrishnan, R.; Su, M.C.; Michael, J.V.; Klippenstein, S.J.; Harding, L.B.; Ruscic, B.
Title:   Rate Constants for the Thermal Decomposition of Ethanol and Its Bimolecular Reactions with OH and D: Reflected Shock Tube and Theoretical Studies
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   9425 - 9439
Year:   2010
Reference type:   Journal article
Squib:   2010SIV/SU9425-9439

Reaction:   ·C₂H₅ + ·OH → C₂H₅OH
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   8.25x10^-11 [cm³/molecule s] (T/298 K)^-0.61 e^{319 [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 for wide ranges of temperatures and pressures using transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
200	1.27E-10
300	9.34E-11
400	7.59E-11
500	6.50E-11
600	5.74E-11
700	5.18E-11
800	4.74E-11
900	4.39E-11
1000	4.10E-11
1100	3.86E-11
1200	3.65E-11
1300	3.46E-11
1400	3.30E-11
1500	3.16E-11
1600	3.04E-11
1700	2.92E-11
1800	2.82E-11
1900	2.72E-11
2000	2.64E-11