Prediction of heats of sublimation of energetic compounds using their molecular structures

Abstract

A simple approach is presented to predict the heats of sublimation of energetic compounds including polynitro arenes, polynitro heteroarenes, acyclic and cyclic nitramines, nitrate esters, nitroaliphatics, cyclic and acyclic peroxides as well as nitrogen-rich compounds. This model is based on molecular masses and two correcting functions that depend on intra- and intermolecular interactions. In contrast to other predictive methods, such as quantum mechanical calculations, the present approach can be easily applied for energetic compounds containing complex molecular structure, without using computer codes. The predicted results of the model have been compared with experimental data of 213 different energetic compounds.