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Predicting Thermodynamic Properties of PBXTHs with New Quantum Topological Indexes

Author

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  • Fangzhu Xiao
  • Guowen Peng
  • Changming Nie
  • Limei Yu

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.

Suggested Citation

  • Fangzhu Xiao & Guowen Peng & Changming Nie & Limei Yu, 2016. "Predicting Thermodynamic Properties of PBXTHs with New Quantum Topological Indexes," PLOS ONE, Public Library of Science, vol. 11(2), pages 1-14, February.
    • Handle: RePEc:plo:pone00:0147126
    DOI: 10.1371/journal.pone.0147126
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