节点文献
Prediction of molar volume of aliphatic compounds using edge adjacency index
【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.
【Key words】 edge adjacency index; molar volume; molecular connectivity indices; quantitative structure-activity relationships.;
- 【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