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本文以估算液态有机化合物的标准生成焓为例研究了基团贡献加和法的微机模拟技术。模拟程序采用一种新的化学结构编码作为结构信息输入变量,依据这种编码,把有机分子结构式自动解析成估算所要求的原子或基团,同时分析出估算所需要的某些结构特点。建立了一个小型数据库,用于存放估算多种物性所需要的基团及其参数。编制了基团参数估值程序,对所使用的参数值进行了部分修正和状充。计算了十六类五百七十八个化合物的标准生成焓,与文献值比较,相对误差在±5％以内的化合物占85％,绝对误差在±3kcal/mol之内的化合物占93％,置信度为95％的误差区间为-2.65-1.4％。
In this paper, the calculation of the standard enthalpy of formation of liquid organic compounds was used as an example to study the computer simulation of radical contribution adding method. The simulation program uses a new chemical structure code as the input variable for structural information. Based on this code, the organic molecular structure is automatically resolved to estimate the required atoms or groups while analyzing some of the structural features required for the estimation. A small database was created for storing the groups and parameters needed to estimate multiple physical properties. The parameters of the group parameter program were prepared, and the parameters used were partially modified and filled. The standard enthalpies of formation for five hundred and seventy-eight compounds in sixteen classes were calculated. The relative errors were within ± 5% and the compounds with absolute errors within ± 3 kcal / mol were 93% The confidence interval of 95% is -2.65-1.4%.