A new method for calculating normal boiling point of liquids
- Авторы: Li Z.1, Wu W.2, Chen L.2
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Учреждения:
- College of Environmental and Chemical Engineering, Zhaoqing University
- School of Chemistry, Sun Yat-sen University
- Выпуск: Том 67, № 10 (2018)
- Страницы: 1823-1830
- Раздел: Article
- URL: https://journals.rcsi.science/1066-5285/article/view/243081
- DOI: https://doi.org/10.1007/s11172-018-2295-0
- ID: 243081
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Аннотация
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.
Об авторах
Zh. Li
College of Environmental and Chemical Engineering, Zhaoqing University
Автор, ответственный за переписку.
Email: lzwgzzd@163.com
Китай, Guangdong Zhaoqing, 526061
W. Wu
School of Chemistry, Sun Yat-sen University
Email: lzwgzzd@163.com
Китай, Guangzhou, 510275
L. Chen
School of Chemistry, Sun Yat-sen University
Email: lzwgzzd@163.com
Китай, Guangzhou, 510275