A simple correlation for predicting heats of fusion of nitroaromatic carbocyclic energetic compounds.
In this paper, it is shown that heats of fusion of nitroaromatic carbocyclic energetic compounds can be predicted by using some structural parameters. Elemental composition and the contribution of some specific polar functional groups would be needed in the new method. Predicted heats of fusion using the method described herein for 41 nitroaromatic carbocyclic compounds are compared with experimental data. Calculated heats of fusion have a root mean square (rms) deviation of 3.01 kJ/mol and average deviation of 2.35 kJ/mol for these energetic compounds.
Keshavarz
Mohammad Hossein
MH
Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran. mhkir@yahoo.com
D000465:Algorithms; D053834:Explosive Agents / Q000737:chemistry*; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D008968:Molecular Conformation; D009574:Nitro Compounds / Q000737:chemistry*; D011237:Predictive Value of Tests; D011789:Quantum Theory
D053834:Explosive Agents; D006841:Hydrocarbons, Aromatic; D009574:Nitro Compounds