Reliable method for safety assessment of meltingpoints of energetic compounds

چکیده مقاله

This work presents a widely applicable model for the prediction of melting pointsof energetic compounds including organic peroxides, organic azides, organic nitrates,polynitro arenes, polynitro heteroarenes, acyclic and cyclic nitramines, nitrate esters andnitroaliphatic compounds. This method is based on the elemental composition of an ener-getic compound and the contribution of some specific polar groups/structural moietiesas additive and non-additive functions, respectively. The new model was applied for 288different energetic compounds including complex molecular structures. The average andmaximum deviations of the suggested method are 6.8 and 21.1, respectively, which aremuch lower than the predicted values of two well-known different methods.