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A new method for calculating normal boiling point of liquids

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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.

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Authors and Affiliations

  1. College of Environmental and Chemical Engineering, Zhaoqing University, Guangdong Zhaoqing, 526061, China

    Zh. Li

  2. School of Chemistry, Sun Yat-sen University, Guangzhou, 510275, China

    W. Wu & L. Chen

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  1. Zh. Li
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  2. W. Wu
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  3. L. Chen
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Correspondence to Zh. Li.

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1823–1830, October, 2018.

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Li, Z., Wu, W. & Chen, L. A new method for calculating normal boiling point of liquids. Russ Chem Bull 67, 1823–1830 (2018). https://doi.org/10.1007/s11172-018-2295-0

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