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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-4,5-dihydro-furan-4-ylperoxy → trans-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yloxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   8.91x108 [s-1] (T/298 K)2.11 e-108784 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.04E-10
400 1.03E-5
500 1.15E-2
600 1.32E0
700 4.12E1
800 5.65E2
900 4.46E3
1000 2.38E4
1100 9.57E4
1200 3.10E5
1300 8.49E5
1400 2.04E6
1500 4.39E6
1600 8.68E6
1700 1.60E7
1800 2.76E7
1900 4.54E7
2000 7.13E7
2100 1.08E8
2200 1.58E8
2300 2.25E8
2400 3.12E8
2500 4.23E8