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提出了一个新的拓扑指数 ,并用此指数和与此有关的偏心连通性指数研究了 71个硫醚分子和 2 3个硫醇的气态标准生成热 (-△Hf2 98 ) ,气态标准熵 (S2 98 ) ,气态标准生成自由能(△Gf2 98 )等三类热力学性质 .通过计算机回归方法 ,找到计算这三类热力学性质的经验公式 .计算机回归和重新计算结果显示 :三类热力学性质与拓扑指数优良相关 ,所有的复相关系数 >0 .999.误差分析结果表明 ,对于三类热力学性质 ,多数分子的计算值与实验值比较接近 ,误差分布在 - 1 %到 1 % .
A new topological index was proposed and the relative standard connectivity of 71 thioethers and 23 thiols (- △ Hf2 98) and the standard entropy (S2 98) and the standard free energy of formation (△ Gf2 98), etc. The empirical formulas for calculating these three types of thermodynamic properties are found by the computer regression method.Computer regression and recalculation results show that the three types of thermodynamic properties are related to the topological index Good correlativity, all the complex correlation coefficients> 0.999. Error analysis results show that for the three types of thermodynamic properties, the calculated values of most of the molecules are close to the experimental values, and the errors are distributed between -1% and 1%.