 |
Home ©NIST, 2023 Accessibility information |
Contact Us to Submit an Article
Other Databases
NIST Standard Reference Data Program
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
Administrative Links
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:
cis-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy → HO2 + cis-4-Oxo-2-pentenal
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
1.13x1013 [s-1] (T/298 K)0.33 e-115897 [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 | 7.48E-8 |
| 400 | 9.12E-3 |
| 500 | 1.04E1 |
| 600 | 1.16E3 |
| 700 | 3.36E4 |
| 800 | 4.23E5 |
| 900 | 3.05E6 |
| 1000 | 1.49E7 |
| 1100 | 5.44E7 |
| 1200 | 1.61E8 |
| 1300 | 4.04E8 |
| 1400 | 8.91E8 |
| 1500 | 1.77E9 |
| 1600 | 3.23E9 |
| 1700 | 5.50E9 |
| 1800 | 8.84E9 |
| 1900 | 1.35E10 |
| 2000 | 1.99E10 |
| 2100 | 2.81E10 |
| 2200 | 3.86E10 |
| 2300 | 5.16E10 |
| 2400 | 6.74E10 |
| 2500 | 8.62E10 |