LAPSE:2023.35142
Published Article
LAPSE:2023.35142
Study on Estimation Method of Enthalpy of Evaporation Based on Elements and Chemical Bonds
Yule Pan, Wenjiao Ma, Baowei Niu, Xinyu Li, Shuguang Xiang, Li Xia
April 28, 2023
A new Group Contribution Method based on elements and chemical bonds was proposed to predict the enthalpy of evaporation of organic compounds at their normal boiling points. A prediction model was built using 1266 experimental data points, and the accuracy of the model estimations was evaluated using 16 experimental data points. The new method has only 42 groups, a simple way of group splitting, and a wide range of predictions with an average relative error of 5.84%. Furthermore, the inclusion of silicon elements and their chemical bonds in the group library enables the effective prediction of silicon-containing compounds with an average relative error of 2.71%. By analyzing and comparing the other three commonly used methods, it can be concluded that the new method provides accurate and reliable estimation results and has a more comprehensive application range.
Keywords
chemical bonds, elements, evaporation enthalpy, group contribution method, Optimization
Suggested Citation
Pan Y, Ma W, Niu B, Li X, Xiang S, Xia L. Study on Estimation Method of Enthalpy of Evaporation Based on Elements and Chemical Bonds. (2023). LAPSE:2023.35142
Author Affiliations
Pan Y: Institute of Process System Engineering, College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042, China
Ma W: College of Chemistry and Chemical Engineering, Ningxia Normal University, Guyuan 756000, China
Niu B: Institute of Process System Engineering, College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042, China
Li X: Institute of Process System Engineering, College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042, China
Xiang S: Institute of Process System Engineering, College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042, China
Xia L: Institute of Process System Engineering, College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042, China
Journal Name
Processes
Volume
11
Issue
4
First Page
1064
Year
2023
Publication Date
2023-04-01
Published Version
ISSN
2227-9717
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PII: pr11041064, Publication Type: Journal Article
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doi:10.3390/pr11041064
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