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为了更好地揭示脂肪醇的各种物理化学性质与结构的关系,通过对100余种饱和脂肪醇分子的拓扑结构特点的研究,提出1种新的拓扑指数X,并运用回归分析方法研究了饱和脂肪醇的沸点(BP)、空腔表面积(CSA)、折光指数(n_D)、光离子化灵敏度(SM),半数致死浓度(LC_(50)),疏水性参数(lgP)和味阀值(poL)等多种物理化学性质与拓扑指数X的相关性,建立了定量结构-性质相关(QSPR)模型。结果表明所建立的QSPR模型方程具有良好的稳定性和预测能力,较好地揭示了这些物理化学性质的变化规律。
In order to better reveal the relationship between various physicochemical properties and structure of fatty alcohols, a new topological index X was proposed by studying the topological structure of more than 100 kinds of saturated fatty alcohols. The regression analysis was used to study The boiling point (BP), cavity surface area (CSA), refractive index (n_D), photoionization sensitivity (SM), LC 50, hydrophobic parameter (lgP) (poL) and other physicochemical properties and topological index X, the establishment of a quantitative structure-property correlation (QSPR) model. The results show that the established QSPR model equation has good stability and predictability, and better reveals the variation of these physicochemical properties.