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:   trans-5-hydroxy-2-methyl-2-hydroperoxy-4,5-dihydro-furan-5-yl → trans-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.68x10¹⁰ [s^-1] (T/298 K)^0.68 e^{-122173 [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	9.03E-12
400	2.28E-6
500	4.12E-3
600	6.25E-1
700	2.30E1
800	3.47E2
900	2.89E3
1000	1.59E4
1100	6.45E4
1200	2.08E5
1300	5.64E5
1400	1.33E6
1500	2.81E6
1600	5.41E6
1700	9.68E6
1800	1.63E7
1900	2.59E7
2000	3.95E7
2100	5.80E7
2200	8.22E7
2300	1.13E8
2400	1.52E8
2500	2.00E8