NIST Chemical Kinetics Database

Author(s):   Davis, A. C.; Sarathy, S. M.
Title:   Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   7670 - 7685
Year:   2013
Reference type:   Journal article
Squib:   2013DAV/SAR7670-7685

Reaction:   cis-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → 2-methylene-3-furanol + HO₂
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.34x10¹² [s^-1] (T/298 K)^1.30 e^{-113805 [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]
300	2.07E-8
400	2.71E-3
500	3.39E0
600	4.12E2
700	1.31E4
800	1.80E5
900	1.40E6
1000	7.35E6
1100	2.89E7
1200	9.12E7
1300	2.43E8
1400	5.68E8
1500	1.19E9
1600	2.29E9
1700	4.11E9
1800	6.92E9
1900	1.11E10
2000	1.70E10
2100	2.51E10
2200	3.58E10
2300	4.97E10
2400	6.73E10
2500	8.92E10