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.

Atom Pair Contribution Method: Fast and General Procedure To Predict Molecular Formation Enthalpies

“…Accordingly, a wealth of procedures to predict this quantity have been reported, covering a wide spectrum from simple additivity schemes to high-level composite ab initio methods . Between these two ends, other prominent approaches include quantitative structure–property relationship (QSPR) methodologies, − molecular mechanics (MM) force fields, − semiempirical quantum-chemical methods (SQM), − procedures based on Hartree–Fock (HF) or density functional theory (DFT) combined with empirical corrections or isodesmic/isodesmotic reaction schemes, , and a variety of alternative hybrid procedures. − As shown in Figure , these approaches can be loosely classified on the rungs of a Jacob’s ladder according to their computational requirements.…”