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Title: Thermal Decomposition of Ethanol. 4. Ab Initio Chemical Kinetics for Reactions of H Atoms with CH3CH2O and CH3CHOH Radicals
Journal: J. Phys. Chem. A
Volume: 115
Page(s): 3509 - 3522
Year: 2011
Book Title: ''
Editor: ''
Publisher: ''
Publisher address: ''
Comments: ''
Reference type: Journal article
Squib: 2011XU,/XU,3509-3522
Reaction:
C2H5OH → C2H4 + H2O
Reaction order:
2
Temperature:
1500 - 3000
K
Rate expression:
5.41x104 [cm3/molecule s] (T/298 K)-20.15 e-132741 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is low pressure limit
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory, RRKM, and master equation analysis.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 1500 | 9.30E-15 |
| 1600 | 4.92E-15 |
| 1700 | 2.61E-15 |
| 1800 | 1.39E-15 |
| 1900 | 7.46E-16 |
| 2000 | 4.04E-16 |
| 2100 | 2.21E-16 |
| 2200 | 1.22E-16 |
| 2300 | 6.85E-17 |
| 2400 | 3.88E-17 |
| 2500 | 2.22E-17 |
| 2600 | 1.29E-17 |
| 2700 | 7.57E-18 |
| 2800 | 4.49E-18 |
| 2900 | 2.70E-18 |
| 3000 | 1.64E-18 |