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-4-hydroperoxy-4,5-dihydro-furan-5-yloxy → cis-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   3.21x10¹⁰ [s^-1] (T/298 K)^0.27 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	1.17E10
400	1.63E10
500	2.02E10
600	2.34E10
700	2.62E10
800	2.87E10
900	3.09E10
1000	3.29E10
1100	3.47E10
1200	3.63E10
1300	3.79E10
1400	3.93E10
1500	4.06E10
1600	4.18E10
1700	4.30E10
1800	4.41E10
1900	4.51E10
2000	4.61E10
2100	4.71E10
2200	4.80E10
2300	4.89E10
2400	4.97E10
2500	5.05E10