S-噻吗洛尔-D-酒石酸非对映体盐在有机溶剂中的溶解度测定和预测

摘要

实验测定了S-噻吗洛尔-D-酒石酸非对映体盐(S-TTS)在乙醇、正丙醇、丙酮、l,2-二氯乙烷和乙酸乙酯中的溶解度.在相同温度下,S-TTS在这些溶剂中的溶解度(s)顺序是:S(乙(-))＞S(正丙醇)＞S(丙酮)＞S(1.2(-*.Ⅷ)＞S(乙酸乙(m)).用四参数多项式、Apelblat方程、改进的Apelblat方程和λH方程关联了溶解度实验数据,以四参数多项式关联实验数据的结果最好,其相关系数(R2)＞0.99,平均绝对相对偏差(AARD)(％)＜4.提出了l,2,5-硫氮二茂基团、含手性碳次甲基基团(℃H)等新的基团相互作用参数,并用UNIFAC法预测了S-TTS在这5种溶剂中的溶解度,所得结果的平均绝对相对偏差(％)＜53,并与用λH方程等的结果作了比较.%The determinations of the solubility of S-Timolol-D-Tartrate diasteromeric salt (S-TTS) in five solvents, ethanol, n-propanol, acetone, 1,2-dichloroethane and ethyl acetate, at five temperatures were performed respectively. The results indicate that, according to the dissolved magnitude, the obtained solubilityOrder Of S-TTS in above five Solvents is S(ethanol> >S(n-propanol) >S(acetone) >S(l,2-dichloroethane>S(ethyl acetate)- Theobtained experimental data were respectively fitted with four empirical equations, such as polynomial equation, Apelblat equation, modified Apelblat equation and AH equation, and good correlation coefficients (R2>0.99) with the smallest average absolute relative derivation (AARD), AARD <4%, were obtained by using the polynomial equation. In this paper, several new group interaction parameters were proposed, and based on them, the UNIFAC model can be used to predict the solubility of S-TTS in above five solvents. The results show that, using the UNIFAC model, the AARDs of the solubility predictions for S-TTS are <53%, and they are smaller than the AARDs of the perditions obtained by using the AH equation.