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

doi:10.1016/j.cjche.2022.07.036

Abstract

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

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

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]. Chinese Journal of Chemical Engineering, 2023, 57(5): 30-38.

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