AQUAFAC 1 - AQUEOUS FUNCTIONAL-GROUP ACTIVITY-COEFFICIENTS - APPLICATION TO HYDROCARBONS

被引：43

作者：

MYRDAL, P

WARD, GH

DANNENFELSER, RM

MISHRA, D

YALKOWSKY, SH

机构：

[1] UNIV ARIZONA,DEPT PHARMACEUT SCI,TUCSON,AZ 85721

[2] UNIV PITTSBURGH,DEPT PHARMACEUT SCI,PITTSBURGH,PA 15261

来源：

CHEMOSPHERE | 1992年 / 24卷 / 08期

关键词：

D O I：

10.1016/0045-6535(92)90196-X

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

A simple group-contribution method for the estimation of aqueous activity coefficients is introduced. The AQUAFAC method derives group values directly from aqueous data. This work shows the fundamental background of how AQUAFAC group values (q-values) are generated. Group values for alkanes, polycyclic aromatic hydrocarbons and alkyl aromatics are given. It is shown that aromatic alkyl substituents contribute differently to the aqueous activity coefficient than do corresponding aliphatic alkyl substituents.

引用

页码：1047 / 1061

页数：15

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