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化工学报  2013 

胆甾醇和链甾醇在混合溶剂中溶解度的NRTL-SAC和COSMO-RS预测

DOI: 10.3969/j.issn.0438-1157.2013.10.003, PP. 3505-3513

Keywords: 胆甾醇,链甾醇,溶解度,NRTL-SAC,COSMO-RS

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Abstract:

使用两个热力学模型NRTL-SAC和COSMO-RS预测胆甾醇和链甾醇在混合溶剂中的溶解度,并以实验数据为计算基准,通过平均相对偏差(ARD)评价模型的预测效果。为填补溶解度数据空白,采用静态法结合高效液相色谱法(HPLC)测定了298.2K下两种甾醇分别随混合溶剂组成变化的溶解度。NRTL-SAC对两种甾醇的溶解度预测在满意范围,最大ARD为50.58%。COSMO-RS预测结果非常不理想。通过改进,输入一个298.2K时的实验值预测同一混合溶剂组成下随温度变化的溶解度,结果预测值与实验值吻合得较好,胆甾醇和链甾醇在(正己烷+乙醇)混合溶剂中,总的ARD分别从80.57%和82.30%降为12.77%和21.32%。上述结果表明,只需少量实验数据的NRTL-SAC和只需一个实验数据的COSMO-RS(ref)可用于两种甾醇溶解度的预测,为工业分离纯化过程中的溶剂快速筛选提供重要的理论依据。

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