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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-methyl-2-hydroperoxy-2,5-dihydro-furan-5-yloxy → cis-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   4.4x1010 [s-1] (T/298 K)0.45 e-58158 [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 3.30E0
400 1.28E3
500 4.67E4
600 5.22E5
700 2.96E6
800 1.09E7
900 3.05E7
1000 6.96E7
1100 1.37E8
1200 2.42E8
1300 3.93E8
1400 5.97E8
1500 8.60E8
1600 1.18E9
1700 1.57E9
1800 2.03E9
1900 2.55E9
2000 3.14E9
2100 3.79E9
2200 4.50E9
2300 5.27E9
2400 6.10E9
2500 6.98E9