Topological Modeling of the Setschenow Constant

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• 作者：Yajun Li ; Qinghua Hu ; and Chongli Zhong
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2004
• 出版时间：July 21, 2004
• 年：2004
• 卷：43
• 期：15
• 页码：4465 - 4468
• 全文大小：36K
• 年卷期：v.43,no.15(July 21, 2004)
• ISSN：1520-5045

文摘

A correlation for the estimation of the Setschenow constant by sodium chloride was proposedbased on a training set of 71 organic compounds and was validated with a test set of 30 organiccompounds. The new model was compared with the Ni-Yalkowsky model, and the calculatedresults show that the two models give comparable accuracy. Because the new model does notrequire any experimental physicochemical properties in the calculation, it is predictive, simple,and easy to apply. This work shows again that molecular connectivity indices are useful structuraldescriptors in the quantitative structure-property relationship studies.