A simple procedure for calculating condensed phase heat of formation of nitroaromatic energetic materials.

A simple procedure has been introduced for calculating solid and liquid heats of formation of nitroaromatic energetic compounds. This model assumes that the heat of formation of a nitroaromatic compound of composition C(a)H(b)N(c)O(d) can be expressed as a new correlation which depends on elemental composition and various structural and special functional group parameters. Condensed phase heats of formation predicted using the method described herein and complicated quantum mechanical computations [B.M. Rice, J. Hare, Thermochem. Acta 384 (2002) 377] have a root mean square (rms) deviation of 5.9 and 11.1 kcal/mol for 19 well-known organic nitroaromatic compounds. Predicted heats of formation for 29 polycyclic nitroaromatic energetic compounds have a rms deviation from experiment of 10.6 kcal/mol. The results show that the present method gives comparable prediction respect to the other methods such as complex quantum mechanical computation.