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Wiener-type indices and internal molecular energy

“…In earlier works 6,7 it was claimed that E int , and therefore also U, are linearly correlated with the Wiener index W. As some of the previously reported 7 data for E int and U have been corrected, the plots of E int vs. W and U vs. W for isomeric heptanes (n = 7) are shown again. Indeed, Fig.…”

“…One of the present authors established recently a linear relation between gas chromatographic retention indices and internal molecular energies (E int ). [1][2][3][4][5][6] Furthermore, correlations were found between retention indices, boiling points, E int , and various topological indices (in particular, Wiener and Hosoya indices). 6 For these reasons the knowledge of the actual value of E int , at a chosen temperature, is of importance for the elucidation of structure-property relations of organic compounds.…”

“…This was achieved by means of an auxiliary quantity U (whose definition is given below). [3][4][5][6] At least in the case of alkanes, U can be directly computed from the molecular graph (i.e., from the structural formula).…”