A New Model for Predicting Thermal Decomposition Temperature of Energetic Nitroaromatic Compounds

In this work the new simple model proposed for predicting the thermal decomposition temperature of energetic nitroaromatic compounds. The results are shown that the optimum elemental composition and several structural parameters have the most effects on this model which is derived by multiple Linear Regression (MLR) approach. The determination coefficient of the model is 0.940 for 29 compounds as training set. Also, the root mean square and absolute standard deviation of the proposed model are 9.90 and 8.44, respectively. The decomposition temperature of 7 energetic nitroaromatic with various chemical structure as test set, are predicted by the new model. The results have shown the high predicting power of the model. The validation of the proposed model is investigated through cross validation method. The value of Q2LOO and Q2LMO as 0.943 and 0.946, respectively confirmed that the good validation of the model.  The proposed model can also apply for designing novel ideal energetic nitroaromatic compounds with appropriate thermal stability.