Thermodynamic properties of the twelve monohalobenzoic acids are critically evaluated through the application of computational chemistry methods for the ideal-gas phase and thermodynamic consistency assessment of properties determined experimentally and reported in the literature, including enthalpies of combustion, enthalpies of sublimation, and enthalpies of fusion. The compounds of interest are the 2-, 3-, and 4-halo isomers of fluoro-, chloro-, bromo-, and iodobenzoic acids. Computations were validated by comparison with critically evaluated entropies and heat capacities in the ideal-gas state for benzoic acid, benzene, and some halobenzenes. Experimental enthalpies of formation for 2- and 3-bromobenzoic acids, measured by well-established research groups, are mutually inconsistent and further, are shown to be inconsistent with the computations and assessment in this work. Origins of the discrepancies are unknown, and recommended values for these compounds are based on computations and enthalpies of s...

中文翻译：

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通过对实验和计算化学结果的一致性分析对卤代苯甲酸的热力学性质进行批判性评估

通过将计算化学方法应用于理想气相和热力学一致性评估实验确定并在文献中报告的性质，包括燃烧焓、升华焓和熔化焓，对十二个单卤代苯甲酸的热力学性质进行了严格评估. 感兴趣的化合物是氟代苯甲酸、氯代苯甲酸、溴代苯甲酸和碘苯甲酸的 2-、3- 和 4- 卤代异构体。通过与严格评估的苯甲酸、苯和一些卤代苯在理想气体状态下的熵和热容进行比较，验证了计算结果。由完善的研究小组测量的 2- 和 3- 溴苯甲酸的实验生成焓相互不一致，而且，被证明与这项工作中的计算和评估不一致。差异的来源未知，这些化合物的推荐值基于 s 的计算和焓...