Using molecular structure for reliable predicting enthalpy of melting of nitroaromatic energetic compounds.
In this work, a reliable simple method has been introduced for predicting enthalpy of melting of nitroaromatic energetic compounds through their molecular structures. This method can be used for a wide range of nitroaromatics including halogenated nitroaromatic compounds. The contribution of hydrogen bonding and polar groups as well as structural parameters can be used to improve the predicted values on the basis of the number of carbon, nitrogen and oxygen atoms. The predicted results show that this method gives reliable prediction of standard enthalpy of melting with respect to the best available methods for different nitroaromatic compounds including high explosives with complex molecular structures.
Semnani
Abolfazl
A
Faculty of Sciences, University of Shahrekord, P.O. Box 115, Shahrekord, Islamic Republic of Iran.
Keshavarz
Mohammad Hossein
MH
D000478:Alkylation; D000588:Amines / Q000737:chemistry; D053834:Explosive Agents / Q000737:chemistry*; D005544:Forecasting; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D006900:Hydroxylation; D009574:Nitro Compounds / Q000737:chemistry; D017672:Nitrogen Compounds / Q000737:chemistry*; D013816:Thermodynamics
D000588:Amines; D053834:Explosive Agents; D006841:Hydrocarbons, Aromatic; D009574:Nitro Compounds; D017672:Nitrogen Compounds