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 → C₂H₄ + H₂O
Reaction order:   1
Temperature:   1200 - 1800 K
Rate expression:   1.46x10¹³ [s^-1] (T/298 K)^0.83 e^{-277180 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
1200	3.99E1
1250	1.25E2
1300	3.62E2
1350	9.64E2
1400	2.40E3
1450	5.62E3
1500	1.24E4
1550	2.62E4
1600	5.26E4
1650	1.02E5
1700	1.89E5
1750	3.38E5
1800	5.88E5