New approach for predicting melting point of carbocyclic nitroaromatic compounds

Abstract

A simple correlation has been introduced to estimate melting point of carbocyclic nitroaromatic compounds. The methodology assumes that melting point of a carbocyclic nitroaromatic compound with general formula C a H b N c O d can be expressed as a function of the number of hydrogen and nitrogen atoms as well as the contribution of some specific functional groups and the existence of ortho or para isomers in disubstituted benzene ring. Predicted melting points using the method described herein and group contribution method of Joback and Reid [K.G. Joback, R.C. Reid, Chem. Eng. Commun. 57 (1987) 233] have the average deviation of 5.0 and 37.6%, respectively, for 60 carbocyclic nitroaromatic compounds. The proposed new method clearly exhibits a much better accuracy.