摘要
建立计算无限稀偏摩尔体积的基团贡献模型。用此模型计算55种氨基酸在水中25℃无限稀偏摩尔体积,计算结果的绝对平均偏差等于1.07cm^3。mol^(-1)。用此模型同时能进行醇、胺、酰胺、羧酸和芳香杂环化合物_2~∞的计算,以及多种双官能团溶质_2~∞的预测。计算值和实验值符合很好。
A group contribution model for calculation of partial molar volumes of organic solutesin dilute aqueous solution has been established.The average error of estimation for 55kinds of amino acids in dilute aqueous solution at 25℃ is 1.07cm^3·mol^(-1)by the use ofthis model.This model is not only good for the estimation of V_2~∞ of alchols,aminesamides,carboxylic acids and armatic heterocyclic compounds,but also good for the predic-tion of V_2~∞ of bifunctional solutes.The calculated values are in good agreement with that ofexperiment.
出处
《计算机与应用化学》
CAS
CSCD
1989年第4期247-253,共7页
Computers and Applied Chemistry
关键词
氨基酸
偏摩尔体积
基团贡献模型
A group contribution model
Partial molar volume
Amino acids
