New pathway for quick estimation of gas phase heat of formation of non-aromatic energetic compounds

A new theoretical approach is presented for calculation of gas phase heats of formation of non-aromatic energetic compounds. It is based on elemental composition and various functional groups of C a H b N c O d non-aromatic energetic compounds. Gas phase heats of formation for 85 non-aromatic energetic compounds are compared with experimental data as well as semi-empirical quantum mechanical PM3 prediction. Root mean square (rms) of deviation for some of them, where experimental data are available, shows 5.1 and 6.7 kcal/mol for new and semi-empirical quantum mechanical PM3 methods respectively.