Molecular connectivity indices for modeling the critical micelle concentration of cationic (chloride) Gemini surfactants

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• 作者：Anna Mozrzymas
• 关键词：Chloride gemini surfactants ; QSPR ; Cmc ; Molecular connectivity indices
• 刊名：Colloid and Polymer Science
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：295
• 期：1
• 页码：75-87
• 全文大小：745KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Polymer Sciences; Soft and Granular Matter, Complex Fluids and Microfluidics; Characterization and Evaluation of Materials; Physical Chemistry; Food Science; Nanotechnology and Microengineering;
• 出版者：Springer Berlin Heidelberg
• ISSN：1435-1536
• 卷排序：295

文摘

The molecular connectivity indices were used to derive the simple model relating the critical micelle concentration of cationic (chloride) gemini surfactants to their structure. One index was selected as the best to describe the effect of the structure of investigated compounds on critical micelle concentration consistent with the experimental results. This index encodes the information about molecular size, the branches, and also the information about heteroatoms. The selected model can be helpful in designing novel chloride gemini surfactants.