A Simple Way to Predict Heats of Detonation of Energetic Compounds only from Their Molecular Structures

Abstract

A simple method to predict heats of detonation of important classes of energetic compounds including nitroaromatics, nitramines, nitroaliphatics, and nitrate esters is introduced. It is based on the ratios of oxygen to carbon and hydrogen to oxygen as well as the contribution of some specific functional groups or structural parameters. Predicted heats of detonation of pure explosives and explosive formulations with water as product in the liquid state for 77 energetic compounds provide more reliable results than those obtained using two empirical and quantum mechanical methods. This new method improves an earlier effort of previous models through its application for different categories of energetic compounds, which contain the energetic bonds ArNO₂, NNO₂, CNO₂, and CONO₂. In addition, the novel model provided good results for some miscellaneous explosives and several new synthesized explosives, where experimental data were available.