研究论文
朱宪,王洪钟,陆巍然.分子的拓扑与表面活性剂的EACN值[J].环境科学学报,1999,19(4):384-389
分子的拓扑与表面活性剂的EACN值
- Molecular topology and EACN values of surfactants
- 基金项目：国家自然科学基金;上海市教委科技发展基金
- 作者
- 单位
- 朱宪
- 上海大学化学化工学院,上海 201800
- 王洪钟
- 上海大学化学化工学院,上海 201800
- 陆巍然
- 上海大学化学化工学院,上海 201800
- 摘要：用图论的方法研究了正烷烃、烷基苯及烷基苯磺酸盐类表面活性剂分子的EACN(EquivalentAlkaneCarbonNumber)值与分子结构间的关系,发现分子的EACN值与Wiener指数和极性数有良好的线性相关性。据此定义一个新的Wiener数W′,得到一个通用关联式,其计算值与实验值吻合很好,对大量不同分子量的表面活性剂及其异构体的预测结果也与实验规律一致。
- Abstract：The relationship between the EACN values of alkane,alkylbenzene,alkyl phenyl sulfonate and their molecular structure was studied by graph theory.It was found that there is a good linear relativity between EACN values and Weiner number and polarity number.A correlation with a modified Weiner number was obtained which can predict the EACN values of hydrocarbon and alkyl phenyl sulfonate according to their molecular structure.The predicted results show the consistency with the experimental regularity.
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