Prediction of molar volume of aliphatic compounds using edge adjacency index

• 作 者: 戴家银 靳立军 王连生
• 机 构: State Key Laboratory of Pollution Control and Resource Reuse, Nanjing University, Nanjing 210093, Ch
• 出 处: Progress in Natural Science
• 发表日期: 1998年06期
• 关键词: Prediction molar isomers aldehydes alkyl amines discrimination valence tertiary

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.