An improved simple method for prediction of entropy of fusion of energetic compounds

A new general method has been introduced for prediction of entropy of fusion of important classes of energetic compounds including polynitro arene, acyclic and cyclic nitramine, nitrate ester and nitroaliphatic compounds. It extends earlier work, which was restricted to nitroaromatic compounds, to estimate entropy of fusions of any compound containing at least one of the groups ArNO2, CNO2, CONO2 or NNO2 through additive and correcting non-additive functions. The number of nitrogen and oxygen atoms in an energetic compound was used as additive function. For 92 compounds (corresponding to 167 measured values) belong to different types of energetic materials, the root-mean square (rms) deviation of the additive part is 13.5 J/(K mol). The reliability of the new model can be increased by considering one correcting non-additive function for which the value of rms deviation is 10.2 J/(K mol). The predicted outcomes of the new method, by using only additive part or both additive and non-additive functions, give more reliable results as compared to one of the best available methods.

► A novel method is introduced for desk calculation of entropy of fusion of energetic compounds.
► The number of nitrogen and oxygen atoms and one correcting non-additive function are used.
► The new method give more reliable results than the best available methods.