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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 → 4-Pentyn-2-one
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
3.78x1012 [s-1] (T/298 K)1.09 e-353548 [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 | 1.06E-49 |
| 400 | 3.54E-34 |
| 500 | 7.73E-25 |
| 600 | 1.35E-18 |
| 700 | 3.98E-14 |
| 800 | 9.14E-11 |
| 900 | 3.81E-8 |
| 1000 | 4.82E-6 |
| 1100 | 2.55E-4 |
| 1200 | 7.04E-3 |
| 1300 | 1.17E-1 |
| 1400 | 1.31E0 |
| 1500 | 1.07E1 |
| 1600 | 6.77E1 |
| 1700 | 3.46E2 |
| 1800 | 1.48E3 |
| 1900 | 5.43E3 |
| 2000 | 1.76E4 |
| 2100 | 5.10E4 |
| 2200 | 1.35E5 |
| 2300 | 3.28E5 |
| 2400 | 7.41E5 |
| 2500 | 1.57E6 |