Improved prediction of heats of sublimation of energetic compounds using their molecular structure.
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).
Keshavarz
Mohammad Hossein
MH
Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr PO Box 83145/115, Isfahan, Islamic Republic of Iran. mhkeshavarz@mut-es.ac.ir
D053834:Explosive Agents / Q000737:chemistry*; D006358:Hot Temperature; D008956:Models, Chemical; D015394:Molecular Structure; D017672:Nitrogen Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D053834:Explosive Agents; D017672:Nitrogen Compounds