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引入基团定位参数,修正脂肪醇分子中侧链碳原子和氧原子的点价值β_i,据以建构醇分子的新连接性指数~mL∶~mL=∑(β_i·β_j·β_k…)~(0.5),其中~0L=∑(β_i)~(0.5),~1L=∑(β_i·β_j)~(0.5)。~0L、~1L与醇的-lgS_W、lgK_(OW)的相关系数分别为0.9949和0.9971。均优于前人的方法。本方法对醇分子具有良好的结构性选择,是预测脂肪醇溶解度和辛醇/水分配系数的理想方法。
The group positioning parameter was introduced to correct the point value β_i of side chain carbon atom and oxygen atom in the fatty alcohol molecule and to construct a new connectivity index of the alcohol molecule according to the formula: mL = ~ mL = Σ (β_i · β_j · β_k ...) 0.5), where ~0L = Σ (β_i) ~ (0.5), ~1L = Σ (β_i · β_j) ~ (0.5). ~ 0L, ~ 1L and alcohol - lgS_W, lgK_ (OW) correlation coefficients were 0.9949 and 0.9971. Are better than the previous method. This method has a good structural choice for alcohol molecules and is an ideal method for predicting the solubility of aliphatic alcohols and the octanol / water partition coefficient.