title: Prediction of heats of sublimation of nitroaromatic compounds via their molecular structure.
abstract: This work presents a new approach to predict heats of sublimation of nitroaromatic compounds derived from their molecular structure information. The number of carbon, hydrogen and nitrogen atoms as well as the contribution of some specific groups attached to aromatic ring would be needed in the new method. Predicted heats of sublimation for 40 nitroaromatic compounds are compared with experimental data. Calculated results for some nitroaromatic compounds are also compared with complicated quantum mechanical computations of Rice et al. [B. M. Rice, S. V. Pai, J. Hare, Combust. Flame 118 (1999) 445] where computed outputs were available. The root mean square deviation (rms) from experiment for the predicted heats of sublimation of 40 compounds by new method is 7.78 kJ/mol with a maximum deviation of 18.52 kJ/mol. The rms deviations of new procedure and reported quantum mechanical method for six nitroaromatic compounds are 9.19 and 10.18 kJ/mol, respectively.
authors.affiliation: Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr, P.O. Box 83145/115, Islamic Republic of Iran. mhkir@yahoo.com
authors.forename: Mohammad Hossein
authors.initials: MH
authors.lastname: Keshavarz
mesh_terms: D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D005740:Gases; D006358:Hot Temperature; D006841:Hydrocarbons, Aromatic / Q000032:analysis*; D008956:Models, Chemical; D008968:Molecular Conformation; D009584:Nitrogen / Q000032:analysis*; D017672:Nitrogen Compounds / Q000032:analysis*; D015203:Reproducibility of Results; D013499:Surface Properties; D013696:Temperature; D013816:Thermodynamics
chemical_list: D005740:Gases; D006841:Hydrocarbons, Aromatic; D017672:Nitrogen Compounds; D009584:Nitrogen