New method for predicting melting points of polynitro arene and polynitro heteroarene compounds.
This work introduces a new method for prediction of melting points of nitroaromatic compounds, including polynitro arenes and polynitro heteroarenes, through their molecular structures. The new model extends earlier work, which was used for carbocyclic nitroaromatic compounds, to estimate melting points of heterocyclic aromatic compounds. Some specific functional groups and structural parameters can be used to improve the predicted values on the basis of the number of carbon, hydrogen and nitrogen atoms. The predicted results show that this method gives reliable prediction of melting points with respect to previous work and well-developed group additivity methods for different nitroaromatic explosives with complex molecular structures.
Keshavarz
Mohammad Hossein
MH
Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr, Islamic Republic of Iran. mhkeshavarz@mut-es.ac.ir
D002621:Chemistry / Q000379:methods; D053834:Explosive Agents / Q000032:analysis / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry; D017672:Nitrogen Compounds / Q000737:chemistry*; D012449:Safety; D013696:Temperature
D053834:Explosive Agents; D017672:Nitrogen Compounds; D009584:Nitrogen