Normal Boiling Point Prediction Of Carbocyclic Nitroaromatic Compounds

Author(s): Mohammad Hossein Keshavarz*, Hamid Reza Pouretedal

A new approach has been introduced to predict boiling point of carbocyclic nitroaromatic compounds. This method is based on the number of carbon, hydrogen and oxygen as well as the contribution of specific polar group para to nitro group in disubstituted benzene ring and the number of alkyl or aryl group ortho to nitro group. Thirteen experimental data were used to predict the suitable correlation. Optimized correlation can be used to dinitro aromatic compounds which belong to energetic compounds. Predicted boiling points using the method described herein have been tested for 26 nitroaromatic carbocyclic compounds and compared with group-contributionmethod of Joback-Reid[K.G.Joback, R.C.Reid, Chem. Eng.Comm., 57, 233(1987)]. Predicted boiling temperatures have the average deviations for new and Joback-Reid procedures 3.0% and 13.1%, respectively.

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