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-5-hydroperoxy-4,5-dihydro-furan-5-yloxy → cis-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.64x10¹¹ [s^-1] (T/298 K)^0.45 e^{-2510 [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	6.00E10
400	8.78E10
500	1.13E11
600	1.36E11
700	1.56E11
800	1.75E11
900	1.92E11
1000	2.09E11
1100	2.24E11
1200	2.38E11
1300	2.52E11
1400	2.65E11
1500	2.77E11
1600	2.89E11
1700	3.00E11
1800	3.11E11
1900	3.21E11
2000	3.31E11
2100	3.41E11
2200	3.51E11
2300	3.60E11
2400	3.69E11
2500	3.78E11