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Title: The Gas-Phase Pyrolysis of 2,2-Dinitropropane: Shock-Tube Kinetics
Journal: J. Phys. Chem. A
Volume: 104
Page(s): 1217 - 1225
Year: 2000
Reference type: Journal article
Squib: 2000ZHA/BAU1217-1225
Reaction:
(CH3)2CNO2 → (CH3)2CO + NO
Reaction order:
1
Temperature:
970 - 1200
K
Pressure: 4.56 - 5.57 bar
Rate expression:
9.1x1012 [s-1] e-167360 [J/mole]/RT
Category: Experiment
Data type:
Derived from fitting to a complex mechanism
Experimental procedure:
Shock tube
Excitation technique:
Thermal
Time resolution:
In both real time and by end product analysis
Analytical technique:
Other
Comments:
The products of the pyrolysis in shock-wave quenched samples were identified and quantitatively determined via GC, FTIR, GC/FTIR, and GC/MS. A compilation of 90 elementary steps was proposed. Numerical simulations based on this mechanism reproduce quantitatively the experimentally determined [NO2] vs time profiles for a range of conditions, as well as the distributions of major products
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 970 | 8.85E3 |
| 975 | 9.84E3 |
| 1000 | 1.65E4 |
| 1025 | 2.69E4 |
| 1050 | 4.30E4 |
| 1075 | 6.72E4 |
| 1100 | 1.03E5 |
| 1125 | 1.54E5 |
| 1150 | 2.28E5 |
| 1175 | 3.31E5 |
| 1200 | 4.72E5 |