title: Improved prediction of heats of sublimation of energetic compounds using their molecular structure.
abstract: A simple method is used to predict heats of sublimation of energetic compounds, which include nitroaromatics, nitramines, nitroaliphatics and nitrate esters. Molecular weight, some specific functional groups and structural parameters are fundamental factors in the new model. The root-mean-square deviation (rms) from experiment has been calculated for the predicted results of 92 different compounds. The calculated results for 15 compounds are also compared with complicated quantum mechanical computations, where computed outputs were available. The rms deviations of new correlation and reported quantum mechanical method are 9.9 and 13.8 kJ/mol, respectively. The present method improves earlier efforts of previous models through its application for important classes of energetic compounds, which contain the energetic bonds Ar-NO(2), N-NO(2), C-NO(2) and C-O-NO(2).
authors.affiliation: Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr PO Box 83145/115, Isfahan, Islamic Republic of Iran. mhkeshavarz@mut-es.ac.ir
authors.forename: Mohammad Hossein
authors.initials: MH
authors.lastname: Keshavarz
mesh_terms: D053834:Explosive Agents / Q000737:chemistry*; D006358:Hot Temperature; D008956:Models, Chemical; D015394:Molecular Structure; D017672:Nitrogen Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D053834:Explosive Agents; D017672:Nitrogen Compounds