Temperature Dependent Predictive Models for Vapor Pressures of Ozygen-Containing Polycyclic Aromatic Hydrocarbons
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.
vapor pressures ozygen-Containing Polycyclic Aromatic Hydrocarbons QSPR
Guanghui Ding Mihua Shao Jing Zhang
College of Environmental Science and Engineering Dalian Maritime University,Linghai Road 1 Dalian 11 College of Environment and Chemical Technology Dalian University Dalian,116622,P.R.China
国际会议
北京
英文
1-3
2009-06-11（万方平台首次上网日期，不代表论文的发表时间）