NIST Chemical Kinetics Database

Author(s):   dos Santos, L.P.; Baptista, L.
Title:   The effect of carbon-chain oxygenation in the carbon-carbon dissociation
Journal:   J. Mol. Modeling
Volume:   24
Page(s):
Year:   2018
Reference type:   Journal article
Squib:   2018DOS/BAP147

Reaction:   C₂H₅OH → ·CH₃ + (·)CH₂OH
Reaction order:   2
Temperature:   298 - 2000 K
Rate expression:   2.9x10⁵ [cm³/molecule s] (T/298 K)^-8.58 e^{-325934 [J/mole]/RT}
Category: Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is low pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational RRKM. Bath gas is not stated, and details of the computational method used to obtain the low-pressure-limit rate constants are not given. The units of the rate constants are also not given.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
298	2.15E-52
300	4.88E-52
400	6.36E-39
500	3.05E-31
600	3.02E-26
700	9.10E-23
800	3.17E-20
900	2.68E-18
1000	8.44E-17
1100	1.32E-15
1200	1.21E-14
1300	7.54E-14
1400	3.44E-13
1500	1.23E-12
1600	3.63E-12
1700	9.11E-12
1800	2.01E-11
1900	3.97E-11
2000	7.18E-11