Correlations of indices calculated from the matrix of maximal topological distances with boiling points of alkylbenzenes

The matrix of maximal topological distances of a graph can serve as a basis for constructing new topological indices of ring-containing structures. A comparative study of the structure-property correlations of the indices of the matrix of maximal topological distances and known Wiener, Harary, and Schultz indices (instructive sample of 29 alkylbenzenes) showed that the best two- and three-parameter correlations with boiling points include the indices of the maximal distance matrix. The two-parameter (r = 0.0992, s = 3.5) and three-parameter (r = 0.994, s = 3.1) correlations may be used for quantitative predictions of the boiling points of alkylbenzenes.