title: Predicting Thermodynamic Properties of PBXTHs with New Quantum Topological Indexes.
abstract: Novel group quantitative structure-property relationship (QSPR) models on the thermodynamic properties of PBXTHs were presented, by the multiple linear regression (MLR) analysis method. Four thermodynamic properties were studied: the entropy (Sθ), the standard enthalpy of formation (ΔfHθ), the standard Gibbs energy of formation (ΔfGθ), and the relative standard Gibbs energy of formation (ΔRGθ). The results by the formula indicate that the calculated and predicted data in this study are in good agreement with those in literature and the deviation is within the experimental errors. To validate the estimation reliability for internal samples and the predictive ability for other samples, leave-one-out (LOO) cross validation (CV) and external validation were performed, and the results show that the models are satisfactory.
authors.affiliation: School of Public Health, University of South China, Hengyang 421001, China.
authors.forename: Fangzhu
authors.initials: F
authors.lastname: Xiao
authors.affiliation: School of Chemistry and Chemical Engineering, University of South China, Hengyang 421001, China.
authors.forename: Guowen
authors.initials: G
authors.lastname: Peng
authors.affiliation: School of Chemistry and Chemical Engineering, University of South China, Hengyang 421001, China.
authors.forename: Changming
authors.initials: C
authors.lastname: Nie
authors.affiliation: School of Chemistry and Chemical Engineering, University of South China, Hengyang 421001, China.
authors.forename: Limei
authors.initials: L
authors.lastname: Yu
mesh_terms: D016014:Linear Models; D008956:Models, Chemical; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D013816:Thermodynamics; D044004:Xanthones / Q000737:chemistry*
chemical_list: D044004:Xanthones