Valency-Based Novel Quantitative Structure Property Relationship Approach for Predicting Physical Properties of Polycyclic Chemical Compounds

The study introduces the neighborhood face index (NFI), a novel valency-based index for characterizing benzenoid hydrocarbons, demonstrating an extraordinary correlation of over 0.9991 with various physiochemical properties through linear regression analysis. The NFI's robust predictive capability is further validated in the context of carbon nanotubes, highlighting its potential as a versatile tool for predicting properties across diverse molecular structures.