We present a new strategy to estimate the temperature‐dependent vapor–liquid equilibria and solvation free energies of dilute neutral molecules based on only their estimated solvation energy and enthalpy at 298 K. These two pieces of information coupled with matching conditions between the functional forms developed by Japas and Levelt Sengers for near critical conditions and by Harvey for low and moderate temperature conditions allow the fitting of a piecewise function that predicts the temperature‐dependent solvation energy for dilute solutes up to the critical temperature of the solvent. If the Abraham and Mintz parameters for the solvent and solute are available or can be estimated from group contributions, this method requires no experimental data and can still provide accurate estimates with an error of about 1.6 kJ/mol. This strategy, which requires minimal computational resources, is shown to compare well with other methods of temperature‐dependent solvation free energy prediction.

中文翻译：

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根据最小数据估算与温度相关的气液平衡和溶剂化自由能

我们提出了一种新的策略，仅根据估计的中性分子在298 K时的溶剂化能和焓来估计与温度相关的气液平衡和溶剂化自由能。这两部分信息以及功能形式之间的匹配条件共同形成Japas和Levelt Sengers等人（分别由Japas和Levelt Sengers提出）适用于接近临界条件，而Harvey等人（由Harvey提出）适用于分段温度函数，该函数可拟合分段函数，以预测直至溶剂临界温度的稀溶质的温度相关溶剂化能量。如果溶剂和溶质的Abraham和Mintz参数可用或可以从组贡献中估算出，则该方法不需要实验数据，仍可以提供准确的估算值，误差约为1.6 kJ / mol。这个策略