A systematic procedure for estimating the standard heats of formation in the condensed state of non aromatic polynitro-compounds

Abstract An additive method for predicting the standards heats of formation at 298 K of aliphatic and alicyclic polynitro-compounds is described. It consists in three steps (i) the evaluation of the enthalpy of formation in the gaseous state (ii) the estimation of the enthalpy of vaporization for a liquid or enthalpy of sublimation for a solid and (iii) the calculation of interaction terms, mainly between NO2 groups. The uncertainty on predicted values are generally within a few kcal/mol. As an example of application, it is shown that the theoretical specific impulse of high-energy solid propellants can be calculated with a relative uncertainty less than 1%.