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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-5-hydroxy-2-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl → trans-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
5.89x107 [s-1] (T/298 K)3.69 e-48953 [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 | 1.81E-1 |
| 400 | 7.07E1 |
| 500 | 3.06E3 |
| 600 | 4.27E4 |
| 700 | 3.06E5 |
| 800 | 1.43E6 |
| 900 | 5.02E6 |
| 1000 | 1.42E7 |
| 1100 | 3.46E7 |
| 1200 | 7.44E7 |
| 1300 | 1.46E8 |
| 1400 | 2.65E8 |
| 1500 | 4.52E8 |
| 1600 | 7.34E8 |
| 1700 | 1.14E9 |
| 1800 | 1.71E9 |
| 1900 | 2.47E9 |
| 2000 | 3.49E9 |
| 2100 | 4.81E9 |
| 2200 | 6.48E9 |
| 2300 | 8.58E9 |
| 2400 | 1.12E10 |
| 2500 | 1.43E10 |