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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-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl → trans-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   5.89x107 [s-1] (T/298 K)3.69 e-48953 [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 1.81E-1
400 7.07E1
500 3.06E3
600 4.27E4
700 3.06E5
800 1.43E6
900 5.02E6
1000 1.42E7
1100 3.46E7
1200 7.44E7
1300 1.46E8
1400 2.65E8
1500 4.52E8
1600 7.34E8
1700 1.14E9
1800 1.71E9
1900 2.47E9
2000 3.49E9
2100 4.81E9
2200 6.48E9
2300 8.58E9
2400 1.12E10
2500 1.43E10