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基于对离子液体折射率的研究,提出了一种基团贡献法来预测不同温度下离子液体的折射率数值。通过文献搜集了115种离子液体,涵盖5类阳离子和26类阴离子,然后使用新的基团划分方法,共得到39种基团。将115种离子液体的1 161个折射率(λ=589 nm)数据点与模型方程回归,得到了各个基团的贡献值,回归的标准方差为0.00897,平均相对偏差为0.452%。为了进一步检验模型的准确性,用其估算未参与回归的2种代表性离子液体:季铵盐和季鏻盐,得到的平均相对偏差分别为0.520%和0.284%,说明使用该基团贡献法来预测不同温度下离子液体的折射率是可靠的。
Based on the study of the refractive index of ionic liquids, a group contribution method is proposed to predict the refractive index of ionic liquids at different temperatures. A total of 115 ionic liquids were collected from the literature, covering 5 types of cations and 26 types of anions, and 39 new groups were obtained using the new grouping method. The contribution of each group was obtained by regression of 1 161 refractive index (λ = 589 nm) data points of 115 ionic liquids with model equations. The standard deviation of regression was 0.00897 and the average relative deviation was 0.452%. To further test the accuracy of the model, the two representative ionic liquids, quaternary ammonium salts and quaternary phosphonium salts, which were not involved in regression were estimated. The average relative deviations were 0.520% and 0.284%, respectively. To predict the refractive index of ionic liquids at different temperatures is reliable.