NIST Chemical Kinetics Database

Author(s):   Chen, D.N.; Jin, H.F.; Wang, Z.D.; Zhang, L.D.; Qi, F.
Title:   Unimolecular Decomposition of Ethyl Hydroperoxide: Ab Initio/Rice-Ramsperger-Kassel-Marcus Theoretical Prediction of Rate Constants
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   602 - 611
Year:   2011
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2011CHE/JIN602-611

Reaction:   CH₃CH₂OOH → CH₃CHO + H₂O
Reaction order:   2
Temperature:   300 - 1000 K
Pressure:  1.01 bar
Rate expression:   9.59x10¹⁴ [cm³/molecule s] (T/298 K)^-6.87 e^{-196471 [J/mole]/RT}
Category: Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated for five most important channels over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (0.1 - 100 atm). The quoted expression is for 1 atm.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
300	5.67E-20
350	1.52E-15
400	2.80E-12
450	8.84E-10
500	8.18E-8
550	3.12E-6
600	6.16E-5
650	7.35E-4
700	5.93E-3
750	3.51E-2
800	1.61E-1
850	6.04E-1
900	1.91E0
950	5.25E0
1000	1.28E1