On the search for the best correlation between graph theoretical invariants and physicochemical properties

We have examined the correlation of the Randić connectivity index with the Hosoya topological index, the Wiener number and the molecular identification number in search of the optimal functional relation between those indices and the boiling points of alkanes. We found that some functional relations used empirically in the literature can be understood using the known fact that the Randić connectivity index is the most successful single descriptor of molecular structure.

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