Calculations of heats of formation for nitramines and alkyl nitrates with PM3 and Mm2

Abstract We have calculated heats of formation (Δ Hf°) for nitramines and alkyl nitrates with the semi-empirical molecular orbital theory, PM3 and the molecular mechanics, MM2. Both methods can estimate Δ Hf° accurately. By combining heats of vaporization and sublimation obtained by the additivity rule with Δ Hf° in the gas phase obtained by PM3 and MM2, Δ Hf° in condensed phases can be estimated accurately enough for energy hazards prediction.