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C_(60)在许多溶剂中形成分子比各不相同的溶剂化合物。因此其实测溶解度实际上是各种不同配比的溶剂化合物的溶解度。所以将各种实测的溶解度数据直接进行对比作QSAR分析是不合适的。本工作改用C_(60)实测溶剂化自由能换算溶解度为C_(60)的“推算溶解度”作多变量分析。采用预报能力强的支持向量回归算法,对C_(60)的溶解过程的热力学函数的规律作了初步探讨。
C_ (60) forms solvent molecules with many different molecular weights in many solvents. Therefore, in fact, the measured solubility is actually the solubility of various different proportions of solvent compounds. Therefore, it is not appropriate to directly compare various measured solubility data for QSAR analysis. In this work, multivariable analysis was used to calculate the “estimated solubility” of C_ (60) measured solvation free energy of C_ (60). Using the support vector regression algorithm with strong forecasting ability, the law of the thermodynamic function of C_ (60) dissolution process was preliminarily discussed.