关键词: 脂肪醇 , 拓扑参数 , 定量结构- 性质相关性 , 味阀值 , 氢谱指数

Abstract: Atomic characteristic value f i of aliphatic alcohols were defined and calculated for QSPR research of aliphatic alcohols, then topological parameter and hydrogen line index H were acquired by the technique of molecule graphics and AM1. QSPR for estimating olfactory thresholds ( POL ) of aliphatic alcohols were achieved based on multiple regression. The regression equations were proposed. The mean error between estimated values and experimental value of 50 aliphatic alcohols is
0. 46 ,while the olfactory thresholds of other 49 aliphatic alcohols molecules were predicted by the regression equation , the mean error is 0. 67. The result s show that the model developed can make a better agreement among estimated values ,predicted values and experimental value.

Key words: Aliphatic alcohols , Topological parameter , QSPR , Olfactory thresholds , Hydrogen line index