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为了快速准确的计算分子的体积和表面积参数,将构成分子的元素和化学键作为贡献单元,基于分子的体积和表面积由相应的元素和化学键的体积和表面积加和得到的思想,提出了估算化合物分子体积和表面积的元素和化学键贡献法。元素视作球体,其体积和表面积由van der Waals半径计算得到,在1412种有机物分子体积和表面积数据的基础上,回归得到化学键对分子体积和表面积的贡献值。结果表明,元素和化学键贡献法计算的分子体积和表面积的平均相对误差分别为2.02%、2.84%,不同化合物类型的平均相对误差均小于5%。与其它分子体积和表面积方法相比较,本方法更简单、快速、准确,应用范围更广。
In order to quickly and accurately calculate the molecular volume and surface area parameters, the elements and chemical bonds that make up the molecule are considered as contribution units. Based on the idea that the volume and surface area of the molecule are summed up by the volume and surface area of the corresponding elements and chemical bonds, Volume and surface area of elements and chemical bond contribution method. The elements are regarded as spheres and their volume and surface area are calculated from the van der Waals radius. Based on the molecular volume and surface area data of 1412 organics, the contributions of chemical bonds to the molecular volume and surface area are obtained by regression. The results showed that the average relative errors of molecular volume and surface area calculated by elemental and chemical bond contribution method were 2.02% and 2.84%, respectively. The average relative errors of different compound types were less than 5%. Compared with other methods of molecular volume and surface area, this method is simpler, faster and more accurate, and has a wider range of applications.