Predicting Thermodynamic Properties of PBXTHs with New Quantum Topological Indexes

• DOI: 10.1371/journal.pone.0147126
• Publication Date: 2016-02-22T19:10:00Z
• Authors: Fangzhu Xiao; Guowen Peng; Changming Nie; Limei Yu
• Keywords: Science; Xanthones; Q; R; Quantitative Structure-Activity Relationship; Models, Theoretical; 01 natural sciences; 0104 chemical sciences; Models, Chemical; Linear Models; Medicine; Thermodynamics; Research Article

Novel group quantitative structure-property relationship (QSPR) models on the thermodynamic properties of PBXTHs were presented, by multiple linear regression (MLR) analysis method. Four studied: entropy (Sθ), standard enthalpy formation (ΔfHθ), Gibbs energy (ΔfGθ), and relative (ΔRGθ). The results formula indicate that calculated predicted data in this study are good agreement with those literature deviation is within experimental errors. To validate estimation reliability for internal samples predictive ability other samples, leave-one-out (LOO) cross validation (CV) external performed, show satisfactory.