CIESC Journal
• 化工学报 • 上一篇 下一篇
董茜,严新建,许志宏
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Deng Qian Yan Xinjian and Xu Zhihong(Institute of Chemical Meteallurgy, Academia Sinica, Beijing)
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摘要： 本工作编制了Rihani-Doraiswamy热容推算方法的计算程序,实现了功能团自动解析,并用479种物质的文献数据对该法进行核实;在此基础上,对RD法的计算精度与适用性给出了定量的分析和评价,提出了新的基团及其参数。
Abstract: Based on the group additivity method of Rihani and Doraiswamy, a computer program for automatically analyzing structures and computing heat capacities has been set up. The method was verified by using literature data of 356 organic compounds. The assessment of its computing precision and applicability was made and some new group parameters were recommended in this paper.
董茜,严新建,许志宏. 对Rihani-Doraiswamy热容推算方法的探讨及改进 [J]. CIESC Journal.
Deng Qian Yan Xinjian and Xu Zhihong(Institute of Chemical Meteallurgy, Academia Sinica, Beijing). Study and Improvement of Rihani-Doraiswamy Estimation Method of Heat Capacity With Computer Program[J]. .
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