A new method for calculating normal boiling point of liquids

Journal Article · Mon Oct 15 00:00:00 EDT 2018 · Russian Chemical Bulletin

DOI:https://doi.org/10.1007/S11172-018-2295-0· OSTI ID:22943441

Wu, W.; Chen, L. ^[1]

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1. Sun Yat-sen University, School of Chemistry (China)

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.

• OSTI ID: 22943441
• Journal Information: Russian Chemical Bulletin, Journal Name: Russian Chemical Bulletin Journal Issue: 10 Vol. 67; ISSN RCBUEY; ISSN 1066-5285
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ACCURACY
BOILING POINTS
CORRELATIONS
EQUATIONS
FREE ENERGY
LIQUIDS
THERMODYNAMICS