Assessment of the Thermal Decomposition Temperature of High-Energy Heterocyclic Aromatic Compounds in Order to Increase Their Safety during Storage, Handling and Application

Heterocyclic aromatic compounds containing various derivatives of five or six-membered nitrogen-containing rings, viz. triazoles, tetrazoles, furazans, triazines, and tetrazines, and some of their salts have been studied. High nitrogen content and a large positive heat of formation are two important properties of these compounds. Two new models are introduced for the reliable prediction of the thermal stability of these compounds through the thermal decomposition temperature (onset). The reported data for 181 compounds have been used to derive and test the new models. For a training set containing 132 heterocyclic aromatic compounds, the values of the average absolute deviation (AAD) and the coefficient of determination (R2) of the improved correlation were 9.72 K and 0.959, respectively. For triazoles, tetrazoles, furazans, triazines, and tetrazines, the predicted results of ADD and R2 for the external test data set for this model containing 41 compounds were 23.03 K and 0.664, respectively, which are closer to experimental data than those obtained by the core correlation, i.e. 26.49 K and 0.653, respectively. The correlation coefficients of cross-validation for leave-one-out (Q2LOO) and 5-fold (Q25CV) of the improved correlation were 0.955 and 0.951, respectively, which confirm that it is not an over-fitted model, robust and well-behaved.