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运用逐步回归方法,采用分子描述码对脂肪醇的溶解度和辛醇/水分配系数进行预测,相关系数在0.99以上.结果表明,该方法能够用于预测有机物物性.
The stepwise regression method was used to predict the solubility of aliphatic alcohols and octanol / water partition coefficients with the molecular descriptors, and the correlation coefficient was above 0.99. The results showed that this method can be used to predict the physical properties of organic compounds.