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:   1
Temperature:   298 - 2000 K
Rate expression:   1.46x10¹³ [s^-1] e^{-356477 [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 using transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
298	4.80E-50
300	1.25E-49
400	4.11E-34
500	8.40E-25
600	1.35E-18
700	3.67E-14
800	7.75E-11
900	2.99E-8
1000	3.50E-6
1100	1.73E-4
1200	4.44E-3
1300	6.94E-2
1400	7.32E-1
1500	5.64E0
1600	3.36E1
1700	1.63E2
1800	6.61E2
1900	2.31E3
2000	7.15E3