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根据逆流色谱保留方程可知,溶质的出峰顺序主要取决于其在互不混溶的两液相间分配系数的大小顺序。以饱和及不饱和脂肪酸乙酯、2,4 二硝基苯胺基脂肪醇和对硝基苯基葡萄糖甙等结构较为简单、极性差别较大的溶质系列为研究对象,应用修正的通用基团活度系数(UNIFAC)(Dortmund)模型,通过相平衡计算,预测了它们在含水或不含水的溶剂体系中分配系数的变化趋势,并与前人的工作进行了对比。结果表明,由该方法预测出的相似结构溶质分配系数的顺序基本上与实验值相同,其中对饱和脂肪酸乙酯在己烷 乙腈(体积比为1∶1)体系中分配系数的预测最好。这种预测方法的建立将对逆流色谱非电解质溶剂体系的选择具有较大的指导意义。
According to the countercurrent chromatography retention equation, the peak order of solute mainly depends on the order of magnitude of its partition coefficient between two immiscible phases. With saturated and unsaturated fatty acid ethyl ester, 2,4-dinitroanilinoaliphatic alcohol and p-nitrophenyl glucoside and other relatively simple structure, the polarity of the larger solute series as the research object, the application of modified universal group activity The UNIFAC (Dortmund) model predicts the trend of partition coefficients of PAFs in solvent systems with or without water through the phase equilibrium calculation and compares them with previous work. The results show that the order of solute partition coefficient of similar structure predicted by this method is basically the same as the experimental value, and the prediction of the partition coefficient of saturated fatty acid ethyl ester in hexane and acetonitrile (1: 1 by volume) is the best. The establishment of this prediction method will be of great guiding significance for the choice of countercurrent chromatography non-electrolyte solvent system.