分子连接性指数法研究卤代烃的结构与沸点的定量关系  

Research on quantitative relationship between structures and boiling points of alkyl halides by means of molecular connectivity exponent

作　　者：高坡[1] 高婷[1] 乐征宇[1] 吕冬颖[1] 

机构地区：[1]黑龙江大学化学化工与材料学院,黑龙江哈尔滨150080

出　　处：《黑龙江大学自然科学学报》2005年第6期785-788,共4页Journal of Natural Science of Heilongjiang University

基　　金：黑龙江省自然科学基金资助项目(B0109);黑龙江大学杰出青年科学基金资助项目(J200206);黑龙江大学青年科学基金资助项目(QL200421)

摘　　要：根据已知卤代烃类化合物的分子结构特征,应用分子连接性指数法(运用拓扑理论、在分子分枝指数基础上发展起来的),由100种卤代烃在常压下的沸点及相应的结构参数,用多元线性回归法建立起了分子结构与沸点之间的定量关系式,相关系数达到0.890。用此式计算卤代烃的沸点与已知数值相比较表明其误差均较小。从此式中的各个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。结果表明分子的分枝越多,沸点越低;分子越大、分子表面积越大,化合物沸点越高。One hundred boiling points of alkyl halides were used to establish a quantitative relationship between structures and boiling points under normal pressure by means of molecular connectivity exponent, which was based on the structure character of known alkyl halides. The correlation coefficient was 0. 890. The boiling points we cal- culated were very close to the reported data. The relation between boiling points and the structures of this kind of compounds can be analyzed by the independent variable coefficient of the equation. So more molecular branches make lower boiling points; larger molecules and larger surfaces make higher boiling points are concluded.

关 键 词：拓扑理论 分子连接性指数法 分子结构 卤代烃 沸点 

分 类 号：O641.12[理学—物理化学]