Temperature Dependent Predictive Models for Vapor Pressures of Oxygen-Containing Polycyclic Aromatic Hydrocarbons

摘要

Based on quantum chemical descriptors and topological descriptors, temperature-dependent predictive models for vapor pressures (P) of oxygen-containing polycyclic aromatic hydrocarbons (OPAHs) were developed following a variable selecetion procedure. The cross-validated Q2 cum of the final model, 0.930, shows that the model has good predictive ability and robustness. In view of difficulties to measurements of P of OPAHs, the model could be used to estimate P values at different temperatures. The main factors influencing logP values of OPAHs, from important to less important, are hydrogen bond force, intermolecular dispersive interactions, electrostatic interactions, temperature and entropic factor.