Estimating heat capacities of liquid organic compounds based on elements and chemical bonds contribution

doi:10.1016/j.cjche.2022.07.036

中国化学工程学报 ›› 2023, Vol. 57 ›› Issue (5): 30-38.DOI: 10.1016/j.cjche.2022.07.036

• Full Length Article • 上一篇下一篇

Estimating heat capacities of liquid organic compounds based on elements and chemical bonds contribution

Li Xia¹, Yule Pan¹, Tingting Zhao¹, Xiaoyan Sun¹, Shaohui Tao¹, Yushi Chen², Shuguang Xiang¹

1. Institute of Process System Engineering, College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042, China;
2. Petro-Cyber Works Information Technology Company Limited Shanghai Branch, Shanghai 200120, China

收稿日期:2022-03-25 修回日期:2022-07-26 出版日期:2023-05-28 发布日期:2023-07-08
通讯作者: Shuguang Xiang,E-mail:xsg@qust.edu.cn
基金资助:
Financial support from the National Natural Science Foundation of China (22178190), and the Major Science and Technology Innovation Project of Shandong Province (2018CXGC1102) is gratefully acknowledged.

Estimating heat capacities of liquid organic compounds based on elements and chemical bonds contribution

Li Xia¹, Yule Pan¹, Tingting Zhao¹, Xiaoyan Sun¹, Shaohui Tao¹, Yushi Chen², Shuguang Xiang¹

1. Institute of Process System Engineering, College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042, China;
2. Petro-Cyber Works Information Technology Company Limited Shanghai Branch, Shanghai 200120, China

Received:2022-03-25 Revised:2022-07-26 Online:2023-05-28 Published:2023-07-08
Contact: Shuguang Xiang,E-mail:xsg@qust.edu.cn
Supported by:
Financial support from the National Natural Science Foundation of China (22178190), and the Major Science and Technology Innovation Project of Shandong Province (2018CXGC1102) is gratefully acknowledged.

摘要/Abstract

摘要： Molecular property depends on the property, the number of the elements, and the interaction between elements (such as chemical bonds). Based on the above-mentioned idea, two methods to estimate the isobaric heat capacity of liquids organic compounds were developed. Ten elements groups and 32 chemical bond groups were defined by considering the structure of organic compounds. The group contribution values and correlation parameters were regressed by the ridge regression method with the experiment data of 1137 compounds. The heat capacity can be calculated by summating the contributions of the elements and chemical bond groups. The two methods were compared with existing group contribution methods, such as Chickos, Zabransky-Ruzicka, and Zdenka Kolska. The results show that those new estimation methods' overall average relative deviations were 5.81% and 5.71%, which were lower than the other three methods. Those methods were more straightforward in compound splitting. Those new methods can be used to estimate the liquid heat capacity of silicon-containing compounds, which the other three methods cannot estimate. The new methods are more accessible, broader, and more accurate. Therefore, this research has important scientific significance and vast application prospects.

关键词: Thermodynamic Properties, Model, Prediction, Elements and Chemical Bonds

Abstract: Molecular property depends on the property, the number of the elements, and the interaction between elements (such as chemical bonds). Based on the above-mentioned idea, two methods to estimate the isobaric heat capacity of liquids organic compounds were developed. Ten elements groups and 32 chemical bond groups were defined by considering the structure of organic compounds. The group contribution values and correlation parameters were regressed by the ridge regression method with the experiment data of 1137 compounds. The heat capacity can be calculated by summating the contributions of the elements and chemical bond groups. The two methods were compared with existing group contribution methods, such as Chickos, Zabransky-Ruzicka, and Zdenka Kolska. The results show that those new estimation methods' overall average relative deviations were 5.81% and 5.71%, which were lower than the other three methods. Those methods were more straightforward in compound splitting. Those new methods can be used to estimate the liquid heat capacity of silicon-containing compounds, which the other three methods cannot estimate. The new methods are more accessible, broader, and more accurate. Therefore, this research has important scientific significance and vast application prospects.

Key words: Thermodynamic Properties, Model, Prediction, Elements and Chemical Bonds

Li Xia, Yule Pan, Tingting Zhao, Xiaoyan Sun, Shaohui Tao, Yushi Chen, Shuguang Xiang. Estimating heat capacities of liquid organic compounds based on elements and chemical bonds contribution[J]. 中国化学工程学报, 2023, 57(5): 30-38.

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Estimating heat capacities of liquid organic compounds based on elements and chemical bonds contribution

Estimating heat capacities of liquid organic compounds based on elements and chemical bonds contribution

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