title: A new approach to predict the condensed phase heat of formation in acyclic and cyclic nitramines, nitrate esters and nitroaliphatic energetic compounds.
abstract: This paper presents a new approach to predict the condensed phase heat of formation in important classes of energetic compounds including acyclic and cyclic nitramines, nitrate esters and nitroaliphatics. The condensed phase heat of formation has been expressed by a combination of a core heat of formation, which is a function of elemental composition of the energetic compound, and correction functions. The correction functions for some energetic compounds can have decreasing or increasing effects on the basis of thermodynamic stability. It has been shown that this model can offer reliable predictions for the above energetic compounds compared to the calculated outputs of the best recent empirical and complex quantum mechanical methods.
authors: Department of Chemistry, Malek-ashtar University of Technology, Isfahan 83145-115, Islamic Republic of Iran. mhkeshavarz@mut-es.ac.ir
authors: Mohammad Hossein
authors: MH
authors: Keshavarz
authors: Hossein
authors: H
authors: Sadeghi
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry; D002621:Chemistry / Q000295:instrumentation / Q000379:methods*; D004952:Esters / Q000737:chemistry; D006358:Hot Temperature; D008956:Models, Chemical; D015233:Models, Statistical; D009566:Nitrates / Q000737:chemistry; D009574:Nitro Compounds / Q000737:chemistry*; D009578:Nitrobenzenes / Q000737:chemistry*; D012984:Software; D013696:Temperature; D013816:Thermodynamics
chemical_list: D000814:Aniline Compounds; D004952:Esters; D009566:Nitrates; D009574:Nitro Compounds; D009578:Nitrobenzenes; C015384:nitramine