摘要
根据分子拓扑学原理 ,用距离矩阵表征分子中原子的连接性 ,通过标识萘环碳原子性质的特殊性 ,探讨了烷基萘的沸点与其分子结构之间的关系 ,提出一个既能合理表征烷基萘的结构性能关系、又能预测沸点的定量关系式 对 70种烷基萘 (C10 ～C2 2 )的计算结果表明 ,烷基萘沸点的预测值与实验值之间的一致性令人满意 ,平均绝对误差 2 37K ,平均相对误差 0 43%
An approach based on the molecular topology is used to study the relationship between the boiling points of alkyl naphthalenes and their molecular structures, and a quantitative relation is developed which can be used to characterize the structure-property relationship and to predict the boiling points of alkyl naphthalenes. The results show that the predicted boiling points are in good agreement with the experimental data, and the mean relative deviation is 0.43% and absolute deviation is 2.37K for 70 kinds of alkyl naphthalenes (C 10 ～C 22 ). Not only can the quantitative relation be predicted of the boiling points of alkyl naphthalenes, but can help to understand the structure-property relationship of matter.
出处
《平顶山师专学报》
2000年第2期38-41,共4页
Journal of Pingdingshan Teachers College
关键词
分子结构
结构性能关系
定量关系
沸点
烷基萘
molecular structure
structure-property relationship
topological index
quantitative relation
boiling point
alkyl naphthalenes
