Maximun topológical distances based indices as molecular descriptors for QSPR. 1-Application to alkyl benzenes boiling points

FIRPO MARIANO; GAVERNET LUCIANA; CASTRO EDUARDO A.; TOROPOV A. A.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

Año: 2000 p. 419 - 425

0166-1280

Several topological indices based upon maximum matrix distance are employed, in order to analyse their use in predicting boiling points of a representative set of alkyl benzene molecules. The results are quite satisfactory and they improve upon previous ones obtained via the standard topological matrix distance. Higher order relationships prove to be very good, when compared to the usual linear ones, in getting excellent predictions.