Determining heats of detonation of non-aromatic energetic compounds without considering their heats of formation

A new procedure is introduced for calculating heats of detonation of non-aromatic energetic compounds through ratios of oxygen to carbon and hydrogen to oxygen as well as the contribution of some structural parameters. There is no need to use heats of formation of non-aromatic energetic compounds that are usually needed by the other methods. Moreover, this much simple method does not use any experimental and computed data of energetic materials. Predicted heats of detonation for 28 non-aromatic energetic compounds have a root mean square (rms) of deviation of 0.54 kJ/g from experiment, which show good agreement with respect to measured values. The new method is the simplest procedure for predicting heats of detonation and provides reliable results which are comparable with the other methods. (c) 2006 Elsevier B.V. All rights reserved.