title: Quick estimation of heats of detonation of aromatic energetic compounds from structural parameters.
abstract: In this paper, a simple procedure is introduced for a quick and reliable estimation of detonation heats of aromatic energetic compounds without considering heats of formation of energetic compounds. This method does not use any experimental or computed data of energetic materials. The methodology assumes that the heat of detonation of an energetic compound with composition of C(a)H(b)N(c)O(d) can be obtained from the number of nitrogens, ratios of oxygen to carbon and hydrogen to oxygen as well as the contribution of some specific functional groups. There is no need to use any assumed decomposition products to calculate heats of detonation for energetic compounds. Predicted heats of detonation of pure energetic compounds with the product H(2)O in the liquid state for 31 aromatic energetic compounds have a root mean square (rms) of deviation of 0.32 kJ/g from experiment. The new method gives good results with respect to two empirical methods which use measured heats of formation of explosives with two sets of decomposition gases.
authors.affiliation: Department of Chemistry, Malek-Ashtar University of Technology, Shahin-Shahr, P.O. Box 83145/115, Islamic Republic of Iran. mhkir@yahoo.com
authors.forename: Mohammad Hossein
authors.initials: MH
authors.lastname: Keshavarz
mesh_terms: D053834:Explosive Agents / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D009281:Naphthalenes / Q000737:chemistry*; D009578:Nitrobenzenes / Q000737:chemistry*
chemical_list: D053834:Explosive Agents; D009281:Naphthalenes; D009578:Nitrobenzenes