脂肪醛摩尔体积和摩尔折射度与其分子结构关系的理论探讨

THEORETICAL STUDY ON THE RELATIONSHIP BETWEEN MOLAR VOLUME AND MOLAR REFRACTION OF ALIPHATIC ALDEHYDE AND ITS MOLECULAR STRUCTURE

用图论方法探讨了脂肪醛的摩尔体积和摩尔折射度与其分子结构的关系，提出一个结构基础明确的定量关系式．对脂肪醛的计算结果表明，计算值与实验值的一致性令人满意．应用本文定量关系，不仅能够预测脂肪醛的摩尔体积和摩尔折射度，而且可以合理表征物质结构与性能的关系．

he relationship between molar volume and molar refraction of aliphatic aldehyde and itsmolecular structure is studied with the graph theory,based on the characteristics of molecular structure and a quantitative relation is developed which can be used to predict the molar volumes and molar refractions of liquid aliphatic aldehydes at 293Kwhere y is the molar volume or molar rdfraction,λand aI are constants,N,Wk,P3 and S are respectively the first,second,third and fourth order structural informatioon indexes defined in this paper The results calculatecl show that the predicted values of molar volumes and molar refractions agree with the experimental values satisfactorily,and the mean absolute deviations are respectively 0.36and 0.12(Mm3 mol-1)-for 19kinds of aliphatic aldehydes.