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本文提出一个由沸点数据估算有机物汽化熵的经验公式: ΔS°_(v298)=Alg T_b+B(cal K~(-1)mol~(-1))式中△S°_(v298)是latm、298K时的汽化熵;T_b是正常沸点,A和B是经验常数,对烷烃和芳烃,它们分别是40.30和-80.06,对烯烃、炔烃及其他非极性分子是39.87和-78.56,对醇和酸是93.35和-208.93,对胺和苯胺是43.17和-85.06,对其他极性分子是30.00和-53.20。就我们试算的125种有机物而言,平均相对误差在2％以内;相对误差大于5％的只有6种。
This paper presents an empirical formula for estimating the entropy of vaporization of organic compounds from the boiling point data: ΔS ° _ (v298) = Alg T_b + B (cal K -1 mol -1) where ΔS ° _ (v298) is latm, vaporization entropy at 298K; T_b is the normal boiling point and A and B are empirical constants for alkanes and aromatics, which are 40.30 and -80.06, respectively, for alkenes, alkynes and other non-polar molecules of 39.87 and -78.56, 93.35 and -208.93 for alcohols and acids, 43.17 and -85.06 for amines and anilines, and 30.00 and -53.20 for other polar molecules. For the 125 organics we tried, the average relative error was within 2%; and the relative error was above 5%, only 6 species.