Haloethanes, geometric volume and atomic contribution method

Abstract

629 haloethanes are theoretically possible by different combinations of fluorine, chlorine, bromine and iodine atoms. Geometric and common volumes of all these compounds have been computed. Rotation of the methyl group about the C---C single bond effects changes in the geometric and common volumes. The most stable conformer of ethane corresponds to the highest geometric volume conformation. The experimental boiling points of haloethanes have been correlated with a multivariable nonlinear correlation equation and the boiling points of all 629 haloethanes have been predicted therefrom. The Atomic Contribution Method (ACM), developed for halomethanes, has been extended to haloethanes. The predicted boiling points of the haloethanes using the ACM agree well with the experimental boiling points.