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Russian Chemical Bulletin

, Volume 67, Issue 10, pp 1823–1830 | Cite as

A new method for calculating normal boiling point of liquids

  • Zh. LiEmail author
  • W. Wu
  • L. Chen
Article
  • 38 Downloads

Abstract

A method for predicting normal boiling points (NBPs) of pure liquids based on linear free energy relationships (LFERs) and thermodynamics formulas is proposed. For 15 classes of chemical compounds (a total of 683 substances), correlation equations relating NBPs to molecular descriptors were obtained using stepwise regression. For all equations, the mean relative deviations (MD) lie between 0.89% and 2.83%, being mostly less than 2%. The correlation coefficients of 13 equations are larger than 0.98. The correlation equations obtained are simple, have clear physical sense, wide applicability range and provide rather high predictive power and accuracy of calculations.

Key words

linear free energy relationships normal boiling point molecular descriptor 

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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.College of Environmental and Chemical EngineeringZhaoqing UniversityGuangdong ZhaoqingChina
  2. 2.School of ChemistrySun Yat-sen UniversityGuangzhouChina

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