Valency based novel quantitative structure property relationship (QSPR) approach for predicting physical properties of polycyclic chemical compounds

Abstract

In this study, we introduce a novel valency-based index, the neighborhood face index (NFI), designed to characterize the structural attributes of benzenoid hydrocarbons. To assess the practical applicability of NFI, we conducted a linear regression analysis utilizing numerous physiochemical properties associated with benzenoid hydrocarbons. Remarkably, the results revealed an extraordinary correlation exceeding 0.9991 between NFI and these properties, underscoring the robust predictive capability of the index. The NFI, identified as the best-performing descriptor, is subsequently investigated within certain infinite families of carbon nanotubes. This analysis demonstrates the index’s exceptional predictive accuracy, suggesting its potential as a versatile tool for characterizing and predicting properties across diverse molecular structures, particularly in the context of carbon nanotubes.