ESTIMATION OF THE NORMAL BOILING POINTS OF HALOALKANES USING MOLECULAR SIMILARITY

A molecular similarity measure has been used to estimate the normal bo iling points of a set of 267 haloalkanes with 1-4 carbon atoms. Molecu lar similarity/dissimilarity was quantified in terms of Euclidean dist ances of molecules in the eight dimensional principal component space derived from fifty-nine topological indices. Correlation coefficients between the experimental and estimated boiling points ranged from 0.85 4 to 0.943 in the K-nearest neighbor estimation of boiling points usin g a different number of nearest neighbors (K = 1-10, 15, 20, 25).