Abstract: A novel structural descriptor vector, called atomic electro negative distance vector (AEDV), has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols. Combining AEDV and γ parameter, four five-parameter linear relationship of chemical shift for four types of carbon atoms are created by using multiple linear regression. Square of correlation coefficients are R²=0.9753, 0.9944, 0.9974 and 0.9976 and root of mean square errors are RMS=0.960, 0.968, 0.888 and 0.908 ppm for four types of carbons, respectively.The stability and prediction capacity for external samples of four models have been tested by cross-validation.

Key words: Atomic electronegative distance vector (AEDV), γ calibration, Simulation of ¹³C NMR spectroscopy, Alcohol