应用分子连接性指数建立卤代烃结构与沸点的关系

选取100种卤代烃类化合物,运用拓扑理论,采用多元线性回归法建立了该类化合物的分子连接性指数与常压下沸点的定量关系式,其相关系数达到0.898 9.从定量关系式各自变量的系数可以分析此类化合物的沸点与分子结构特征的关系,结果表明分子的沸点随0X增大而降低,随1X、2X、3X的增大而升高.计算出的不同卤代烃的沸点与已知数据比较表明:计算误差在允许范围内.

An establishment of the relationship between structures and boiling points of alkyl halides by means of molecular connectivity exponent

Based on the known molecular structure and physical and chemical properties, calculate chemistry can build the quantitative relationship between the structure and the capability, so we can speculate physical and chemical properties. In this paper, one hundred boiling points of alkyl halides were used to establish a quantitative relationship between molecular connectivity exponent and boiling points under normal pressure by means of Multiple linear regression. The correlation coefficient was 0. 8989. The relation between boiling points and the structures of this kind of compounds can be analyzed by the independent variable coefficient of the equation. According to this means of molecular connectivity exponent, different boiling points of alkyl halides can be calculated. Then compared with known data, error can be ascertained. It is concluded that other boiling points of alkyl halides can be speculated by using this calculate method. The result makes clear that the boiling point of the molecule will fall when ^0X goes up; raise when ^1X,^2X,^3X goes up.