链烷烃计算极化率与沸点的关系

Relation between calculated polarizability and boiling point of alkane

采用量子化学AM1方法计算了 98种链烷烃分子 ,获得了它们的分子极化率的计算值 .通过回归分析得到回归方程 ,发现该类化合物的沸点与分子极化率计算值的 0 .4 394次方具有良好的相关性 (n =98,R =0 .997,SE=5.3831,F =16 82 7,P =0 .0 0 0 ) ,并用此方程预测了 2 4种链烷烃的沸点 ,预测值与实验值符合较好 .

The set of 98 alkane were calculated by means of the quantum chemical AM1 method to obtain molecular polarizability (α). A correlation equation with only molecular polarizability (α) is presented by regression calculation. Significant correlation was found between the boiling point of alkane and α 0.4394 (n=98,R=0.997,S E=5.3831,F=16827,P=0.000). The boiling point of 24 alkane are predicted by the equation, show good consistency with the values from literatures.