Abstract The additive scheme for calculating the solvation enthalpies of aliphatic compounds has been developed for linear mono- and dimethyl-esters. Ester group contribution to the enthalpy of solvation in n-heptane was obtained. Accuracy of the proposed approach for determination of solvation enthalpies of linear mono- and dimethyl-esters was tested by comparison with experimental solvation enthalpies. In most cases, deviations do not exceed 1 kJ·mol−1. It was found that the dependence of the solution enthalpies of mono- and dimethyl-esters on the number of carbon atoms in the molecule can be fitted by power function. This dependence and a group-additivity scheme for solvation enthalpy were used for estimation of the enthalpies of phase transitions of mono- and dimethyl-esters. Evaluated values of sublimation, vaporization, and fusion enthalpies at 298.15 K are in good agreement with experimental data obtained by conventional methods.

中文翻译：

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用溶液量热法估算的单酯和二甲酯的蒸发/升华焓

摘要 用于计算脂肪族化合物溶剂化焓的加法方案已被开发用于线性单酯和二甲酯。获得了酯基对正庚烷中溶剂化焓的贡献。通过与实验溶剂化焓进行比较，测试了所提出的用于测定线性单酯和二甲酯的溶剂化焓的方法的准确性。在大多数情况下，偏差不超过 1 kJ·mol−1。发现单酯和二甲酯的溶液焓对分子中碳原子数的依赖性可以通过幂函数拟合。这种依赖性和溶剂化焓的基团可加性方案用于估计单酯和二甲酯的相变焓。升华、汽化的评估值，