A new simple approach to predict entropy of fusion of nitroaromatic compounds

In this paper, a new model is introduced to predict entropy of fusion of nitroaromatic compounds, which can be used for some well-known high explosives such as 2,4,6-trinitrotoluene (TNT) and N-methyl-N,2,4,6-tetranitroaniline (TETRYL). Novel correlation contains two different functions for which elemental composition and symmetry of nitroaromatic compounds are used to present additive and non-additive contributions, respectively. The presence of some molecular fragments may influence the value of non-additive function. The root-mean-square (rms) deviation of predictions of entropy of fusion from 66 measured values (corresponding to 61 molecules) is 7.88 J/K mol. The predicted results are compared with one of the best available semi-empirical methods, which show the reliability of the new method is relatively good.