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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-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → cis-2-methyl-2-hydroperoxy-2,5-dihydro-furan-5-yloxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   6.81x1010 [s-1] (T/298 K)0.81 e-138490 [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 5.28E-14
400 7.12E-8
500 3.53E-4
600 1.05E-1
700 6.31E0
800 1.38E2
900 1.53E3
1000 1.06E4
1100 5.21E4
1200 1.97E5
1300 6.12E5
1400 1.62E6
1500 3.80E6
1600 8.01E6
1700 1.55E7
1800 2.80E7
1900 4.76E7
2000 7.70E7
2100 1.19E8
2200 1.77E8
2300 2.55E8
2400 3.57E8
2500 4.88E8