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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-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → trans-3-hydroxy-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yl
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
3.4x1010 [s-1] (T/298 K)1.89 e-89956 [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 | 7.50E-6 |
| 400 | 1.06E-1 |
| 500 | 3.62E1 |
| 600 | 1.88E3 |
| 700 | 3.31E4 |
| 800 | 2.94E5 |
| 900 | 1.65E6 |
| 1000 | 6.71E6 |
| 1100 | 2.15E7 |
| 1200 | 5.75E7 |
| 1300 | 1.34E8 |
| 1400 | 2.79E8 |
| 1500 | 5.32E8 |
| 1600 | 9.43E8 |
| 1700 | 1.57E9 |
| 1800 | 2.50E9 |
| 1900 | 3.80E9 |
| 2000 | 5.56E9 |
| 2100 | 7.89E9 |
| 2200 | 1.09E10 |
| 2300 | 1.47E10 |
| 2400 | 1.93E10 |
| 2500 | 2.50E10 |