AuthorMiller, Allan Harvey, 1968-
AdvisorYalkowsky, Samuel H.
MetadataShow full item record
PublisherThe University of Arizona.
RightsCopyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.
AbstractThe AQUAFAC (Aqueous Functional Group Activity Coefficients) method for predicting aqueous activity coefficients proposed by Myrdal et al. (1992) is expanded to include for hydrogen bonding groups: hydroxy, carboxy, nitro and amino. Activity coefficients can be used to estimate aqueous solubility. Using aqueous solubility data, from a number of sources, for a set of subsituted aromatic compounds, group or q values are derived. Group values have been generated for a number of substituents, none have included hydrogen bonding groups (Myrdal et al., 1992,1993). Q values are related to activity coefficients through the following relationship: log gammaw = Sigmaniqi where log gammaw is the log of the activity coefficient, qi is the group value subtituent i and ni is the group frequency. Ortho effects between hydrogen bonding groups is also examined. Intramoleculat hydrogen bonding involving carboxy substituted compounds, in this research, does appear to affect aqueous solubility.
Degree ProgramGraduate College