New method for estimating the heat of formation of CHNO explosives in crystalline state

Abstract

For CHNO explosives, a new correlation is derived, which has the form Q c o r r /cal = 0.196T a d /K + 755 in the range Q c o r r > 1100 cal between Kamlet's corrected heat of detonation, Q c o r r , and approximate detonation temperature, T a d . The semi-empirical PM3 procedure is used for calculating the approximate heat of formation of the explosive in the gas phase, which is required for the computation of T a d . In calculating Q c o r r , it is assumed that the decomposition products of any CHNO explosives consist of CO, CO 2 , H 2 O, N 2 , H 2 , solid carbon, and in the next step the carbon monoxide is converted to carbon dioxide and solid carbon. The calculated Q c o r r can be used for the determination of the heat of formation of any CHNO explosives in the solid state.