Citation: WANG Rui, HAO Lin, YANG Xiao-Wu, GUO Zi-Chao, BAI Wen-Shuai, LI Shuai, WEI Hong-Yuan. Systematic Verification and Correction of the Group Contribution Method for Estimating Chemical Reaction Heats[J]. Acta Physico-Chimica Sinica, ;2016, 32(6): 1404-1415. doi: 10.3866/PKU.WHXB201603162 shu

Systematic Verification and Correction of the Group Contribution Method for Estimating Chemical Reaction Heats

1.
School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, P. R. China;
2.
China Huanqiu Contracting & Engineering Corporation, Shanghai 200032, P. R. China

Received Date: 15 February 2016
Revised Date: 16 March 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (21576196).

Reaction heat (Q) is an important parameter in chemical thermodynamics that is widely used in the hazard evaluation and safety design of chemical processes. Reaction heats can be obtained by either calorimetry or estimation. Calorimetry is generally more accurate, but is time-consuming, and sometimes precluded by the experimental conditions. By comparison, estimation techniques are quick and convenient, but are necessarily less accurate. The group contribution method (GCM) is one of the most commonly used estimation techniques. To investigate the accuracy of the estimations and make a primary screening of reaction heats for the industrial application of the GCM, calorimetric measurements of 33 reactions of 11 reaction types, including hydrogenation, reduction, nitration, oxidation, amidation, amination, ester hydrolysis, nitrogen substitution, ring-opening, and esterification, were conducted. The 33 reaction heats were also estimated by the GCM, and were compared with the calorimetric results. The relative errors between calorimetry (Q_calorimetry) and the GCM (Q_GCM) were also summarized for the different types of reactions. According to the range of relative errors, the reaction types were divided into different groups for calibrating Q_GCM to Q_calorimetry. Some recommended correction coefficients were proposed to correct Q_GCM to Q_recommended (Q_r) for the different types of reactions, which could be employed in industrial settings where experimental results are difficult to acquire. Finally, the sources of error between Q_calorimetry and Q_GCM were analyzed, and advice for making accurate estimations was proposed for future work.
- Reaction heat,
- Calorimetry,
- Group contribution method,
- Error analysis,
- Correction coefficient
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沈阳化工大学材料科学与工程学院沈阳 110142