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Author(s):   Zhang, Y.-X.; Bauer, S.H.
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)2CNO2Acetone + 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