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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:
2-methyl-3-hydroxy-furan-2-yl → 2-Methylfuran + ·OH
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
2.08x1013 [s-1] (T/298 K)0.26 e-62760 [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 | 2.46E2 |
| 400 | 1.43E5 |
| 500 | 6.61E6 |
| 600 | 8.58E7 |
| 700 | 5.39E8 |
| 800 | 2.15E9 |
| 900 | 6.32E9 |
| 1000 | 1.50E10 |
| 1100 | 3.06E10 |
| 1200 | 5.54E10 |
| 1300 | 9.18E10 |
| 1400 | 1.42E11 |
| 1500 | 2.07E11 |
| 1600 | 2.88E11 |
| 1700 | 3.86E11 |
| 1800 | 5.01E11 |
| 1900 | 6.34E11 |
| 2000 | 7.84E11 |
| 2100 | 9.50E11 |
| 2200 | 1.13E12 |
| 2300 | 1.33E12 |
| 2400 | 1.54E12 |
| 2500 | 1.77E12 |