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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-methylfuran-3-yl + H2O → 2-Methylfuran + ·OH
Reaction order:
2
Temperature:
300 - 2500
K
Rate expression:
1.04x10-14 [cm3/molecule s] (T/298 K)3.48 e-16318 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure independent
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) [cm3/molecule s] |
|---|---|
| 300 | 1.54E-17 |
| 400 | 2.14E-16 |
| 500 | 1.24E-15 |
| 600 | 4.51E-15 |
| 700 | 1.23E-14 |
| 800 | 2.78E-14 |
| 900 | 5.50E-14 |
| 1000 | 9.88E-14 |
| 1100 | 1.64E-13 |
| 1200 | 2.58E-13 |
| 1300 | 3.87E-13 |
| 1400 | 5.58E-13 |
| 1500 | 7.79E-13 |
| 1600 | 1.06E-12 |
| 1700 | 1.40E-12 |
| 1800 | 1.83E-12 |
| 1900 | 2.34E-12 |
| 2000 | 2.94E-12 |
| 2100 | 3.65E-12 |
| 2200 | 4.48E-12 |
| 2300 | 5.43E-12 |
| 2400 | 6.53E-12 |
| 2500 | 7.78E-12 |