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.更多还原

【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.更多还原