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Prediction of molar volume of aliphatic compounds using edge adjacency index

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【作者】 戴家银靳立军王连生

【Author】 DAI Jiayin JIN Lijun and WANG Liansheng(State Key Laboratory of Pollution Control and Resource Reuse, Nanjing University, Nanjing 210093, China)

【机构】 State Key Laboratory of Pollution Control and Resource ReuseNanjing UniversityNanjing 210093ChinaChina

【摘要】 <正> Edge adjacency index is dervied from the Randic-type graph theoretical invariant. This index is highly correlated (r= 0. 995 5) with the molar volume of 141 aliphatic compounds including alkyl halides (64), thioethers (13), ethers (21), ketones (32), aldehydes (9), tertiary amines (2). It is very simple to calculate, and also has good discrimination between isomers. Molar volumes of the tested compounds can be predicted more accurately by regression equation based on 6 index than valence connectivity indices.

【Abstract】 Edge adjacency index is dervied from the Randic-type graph theoretical invariant. This index is highly correlated (r= 0. 995 5) with the molar volume of 141 aliphatic compounds including alkyl halides (64), thioethers (13), ethers (21), ketones (32), aldehydes (9), tertiary amines (2). It is very simple to calculate, and also has good discrimination between isomers. Molar volumes of the tested compounds can be predicted more accurately by regression equation based on 6 index than valence connectivity indices.

【基金】 Project supported by the National Natural Science Foundation of China (Grant No. 29407052).
  • 【文献出处】 Progress in Natural Science ,自然科学进展(英文版) , 编辑部邮箱 ,1998年06期
  • 【分类号】O621
  • 【下载频次】22
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