Estimation of the Normal Boiling Points of Haloalkanes Using Molecular Similarity

A molecular similarity measure has been used to estimate the normal boiling points of a set of 267 haloalkanes with 1-4 carbon atoms. Molecular similarity/dissimilarity was quantified in terms of Euclidean distances 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 0.854 to 0.943 in the K-nearest neighbor estimation of boiling points using a different number of nearest neighbors (K = 1-10, 15, 20, 25).