Prediction of the condensed phase heat of formation of energetic compounds

Abstract

A new reliable simple model is presented for estimating the condensed phase heat of formation of important classes of energetic compounds including polynitro arene, polynitro heteroarene, acyclic and cyclic nitramine, nitrate ester and nitroaliphatic compounds. For CHNO energetic compounds, elemental compositions as well as increasing and decreasing energy content parameters are used in the new method. The novel correlation is tested for 192 organic compounds containing complex molecular structures with at least one nitro, nitramine or nitrate energetic functional groups. This work improves the predictive ability of previous empirical correlations for a wide range of energetic compounds. For those energetic compounds where group additivity method can be applied and outputs of quantum mechanical computations were available, it is shown that the root mean square (rms) deviation of the new method is lower.