engleski

Comparison between the structure-boiling point relationships with different descriptors for condensed benzenoids

We compare the structure-boiling point models for benzenoid hydrocarbons based on three distance descriptors (the detour index, the Wiener sum index and its variant) and two connectivity indices (the vertex- and edge-connectivity indices) with those based on the geometric distance indices. The conclusions of this study are that the best model is based on the edge-connectivity index and that the models based on the geometric distance indices are good but not as good as the models based on the connectivity indices.

molecular descriptor; QSPR; condensed benzenoids; boiling point; prediction

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