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In this study, a new and reliable model is derived for predicting the density of tetrazole N-oxide salts using molecular structure descriptors through multiple linear regression methods (MLR). The proposed model is based on the elemental, functional group and type of molecule descriptors. The coefficient of determination (R2) of the model was 0.9321 for 36 energetic tetrazole N-oxides with different molecular structures as an exploratoryset. The predictive ability of this model has been checked using a cross validation method (QLOO = 0.9325 and QLMO = 0.9324). The new correlation had a root mean square deviation (RMSD) of 0.033 g·cm−3 and an average absolute deviation (AAD) of 0.025 g·cm−3. This correlation also gave good predicted results for a further 10 energetic tetrazole N-oxides as a test set. The new reliable model can also be appliedfor designing novel energetic tetrazole N-oxides.

A Novel Correlation for Predicting the Density of Tetrazole–N-oxide Salts as Green Energetic Materials through Their Molecular Structure