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-3-hydroxy-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yl → trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.74x10¹⁰ [s^-1] (T/298 K)^1.21 e^{-117152 [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	7.00E-11
400	1.25E-5
500	1.87E-2
600	2.56E0
700	8.84E1
800	1.29E3
900	1.05E4
1000	5.70E4
1100	2.30E5
1200	7.45E5
1300	2.02E6
1400	4.80E6
1500	1.02E7
1600	1.99E7
1700	3.59E7
1800	6.09E7
1900	9.82E7
2000	1.51E8
2100	2.25E8
2200	3.22E8
2300	4.49E8
2400	6.11E8
2500	8.12E8