Predicting condensed phase heat of formation of nitroaromatic compounds.
A new approach has been introduced to predict condensed phase heats of formation of nitroaromatic compounds with the general formula C(a)H(b)N(c)O(d). Elemental composition, some specific functional groups or structural parameters as well as the number of aromatic rings under certain conditions can be used here. The present method has been used for 82 nitroaromatics and predicted results were compared to the latest available experimental data. The calculated condensed phase heats of formation have a relatively lower root mean square (rms) deviation for various nitroaromatics with different molecular structures compared to the best recent empirical and complex quantum mechanical calculations.
Keshavarz
Mohammad Hossein
MH
Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr, Islamic Republic of Iran. mhkeshavarz@mut-es.ac.ir
D055598:Chemical Phenomena; D006358:Hot Temperature; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D008956:Models, Chemical; D009574:Nitro Compounds / Q000737:chemistry*; D013816:Thermodynamics
D006841:Hydrocarbons, Aromatic; D009574:Nitro Compounds