NIST Chemical Kinetics Database

Author(s):   Kiecherer, J.; Bansch, C.; Bentz, T.; Olzmann, M.
Title:   Pyrolysis of ethanol: A shock-tube/TOF-MS and modeling study
Journal:   Proc. Combust. Inst.
Volume:   35
Page(s):   465 - 472
Year:   2015
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2015KIE/BAN465-472

Reaction:   C₂H₅OH → ·CH₃ + (·)CH₂OH
Reaction order:   1
Temperature:   1200 - 1800 K
Rate expression:   6.25x10¹⁸ [s^-1] (T/298 K)^-2.02 e^{-383463 [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 statistical rate theory by solving a thermal multichannel master equation. The rate coefficient obtained from the ab initio data were slightly fitted to recently published experimental values.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
1200	7.63E0
1250	3.27E1
1300	1.25E2
1350	4.30E2
1400	1.35E3
1450	3.93E3
1500	1.06E4
1550	2.67E4
1600	6.35E4
1650	1.43E5
1700	3.06E5
1750	6.27E5
1800	1.23E6