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药物在正辛醇-水体系分配系数估算方法的研究 被引量:2
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作者 吴义辉 区荼 尹洁安 《广东药学》 1998年第4期14-15,共2页
估算有机物在正辛醇 -水体系分配系数对数值 (logp)的方法很多 ,本文应用Leo基团常数法和最近开发的AFC(atom /fregmentcontribution)方法估算结构复杂的药物分子的logp值。计算结果与实验值比较 ,其平均绝对偏差为 0 32~ 0 2 4logp... 估算有机物在正辛醇 -水体系分配系数对数值 (logp)的方法很多 ,本文应用Leo基团常数法和最近开发的AFC(atom /fregmentcontribution)方法估算结构复杂的药物分子的logp值。计算结果与实验值比较 ,其平均绝对偏差为 0 32~ 0 2 4logp单位。 展开更多
关键词 分配系数 基团常数法 实验值调整
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A New Group-Contribution Method for Critical Properties 被引量:3
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作者 梁英华 马沛生 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2000年第1期74-79,共6页
In the paper, an estimating method for critical properties in group-contribution method is presented.For eliminating the influence of adjacent group and distinguishing isomers, the new method including first-level gro... In the paper, an estimating method for critical properties in group-contribution method is presented.For eliminating the influence of adjacent group and distinguishing isomers, the new method including first-level group-contribution method and second-level group-contribution method is proposed. The new method demonstrates significant improvement in accuracy. 展开更多
关键词 group-contribution method critical property pure compound
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A Group Contribution Method for the Correlation of Static Dielectric Constant of Ionic Liquids
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作者 周颖 林真 +2 位作者 吴可君 徐国华 何潮洪 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2014年第1期79-88,共10页
Static dielectric constant is a key parameter to estimate the electro-viscous effect which plays important roles in the flow and convective heat transfer of fluids with ions in microfluidic devices such as micro react... Static dielectric constant is a key parameter to estimate the electro-viscous effect which plays important roles in the flow and convective heat transfer of fluids with ions in microfluidic devices such as micro reactors and heat exchangers.A group contribution method based on 27 groups is developed for the correlation of static dielectric constant of ionic liquids in this paper.The ionic liquids considered include imidazolium,pyridinium,pyrrolidinium,alkylammonium,alkylsulfonium,morpholinium and piperidinium cations and various anions.The data collected cover the temperature ranges of 278.15-343.15 K and static dielectric constant ranges of 9.4-85.6.The results of the method show a satisfactory agreement with the literature data with an average absolute relative deviation of 7.41%,which is generally of the same order of the experimental data accuracy.The method proposed in this paper provides a simple but reliable approach for the prediction of static dielectric constant of ionic liquids at different temperatures. 展开更多
关键词 ionic liquid static dielectric constant group contribution method
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