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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:   cis-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy → cis-2-methyl-5-hydroperoxy-2,5-dihydro-furan-2-yloxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.03x1011 [s-1] (T/298 K)0.74 e-136398 [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 1.85E-13
400 1.98E-7
500 8.51E-4
600 2.31E-1
700 1.29E1
800 2.66E2
900 2.83E3
1000 1.89E4
1100 9.03E4
1200 3.34E5
1300 1.01E6
1400 2.64E6
1500 6.06E6
1600 1.26E7
1700 2.41E7
1800 4.29E7
1900 7.22E7
2000 1.15E8
2100 1.77E8
2200 2.61E8
2300 3.73E8
2400 5.18E8
2500 7.02E8