Thermodynamics Research Center / ThermoML | Thermochimica Acta

Comparative study of thermal stability and combustion of dinitropyrazole isomers

Sinditskii, V.P., Hoang, T.H., Smirnova, A.D., Egorshev, V. Yu., Yudin, N.V., Vatsadze, I.A., Dalinger, I.L.
Thermochim. Acta 2018, 667, 1-8
ABSTRACT
A comparative study of the thermal stability and combustion peculiarities of three dinitropyrazole isomers was carried out. It has been found that the rate-limiting stage of the decomposition of 1,3-dinitropyrazole (1,3-DNP) and 1,4-dinitropyrazole (1,4-DNP) both having the N-bounded nitro group, is the N C migration of the nitro group rather than its elimination, followed by secondary decomposition reactions of non-aromatic 3H-pyrazole. In the case of 3,4-dinitropyrazole (3,4-DNP) the rate-limiting stage is assumed to be the nitro group elimination. All the studied pyrazole isomers revealed close burning rate vs. pressure dependences despite significant differences in the thermal stability and volatility.
Compounds
# Formula Name
1 C3H2N4O4 1,3-dinitro-1H-pyrazole
2 C3H2N4O4 1,4-dinitro-1H-pyrazole
Datasets
The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type Compound-# Property Variable Constraint Phase Method #Points
  • POMD
  • 1
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • Mass density, kg/m3 ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Pycnometric method
  • 1
  • POMD
  • 2
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 2
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 2
  • Mass density, kg/m3 ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Pycnometric method
  • 1