Prediction of Enthalpy of Fusion of Non‐aromatic Energetic Compounds Containing Nitramine, Nitrate and Nitro Functional Groups

Abstract

AbstractA new and reliable approach is introduced to predict enthalpy of fusion of non‐aromatic energetic compounds, which contain nitramine, nitrate and nitro functional groups. It is useful in diminishing hazardous synthesis and testing of energetic compounds. Simple relationship for predicting enthalpy of fusion can be expressed as a combination of the number of oxygen atoms and three structural parameters. Some experimental data of non‐aromatic energetic compounds were used to obtain the new correlation. The presented method has been tested with different non‐aromatic energetic compounds with complex molecular structures. The model can offer reliable predictions of enthalpy of fusion for non‐aromatic energetic compounds in comparison to the best available predictive methods. The enthalpy of fusion for some new non‐aromatic explosives such as CL‐20 and TNAZ was predicted.