A simple scheme for estimating environmentally relevant physical properties of organic compounds.

Persistent Link:
http://hdl.handle.net/10150/186674
Title:
A simple scheme for estimating environmentally relevant physical properties of organic compounds.
Author:
Myrdal, Paul Brian.
Issue Date:
1994
Publisher:
The University of Arizona.
Rights:
Copyright © 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.
Abstract:
Aqueous solubility, vapor pressure, and Henry's law constant are among the most important properties for the environmental assessment of an organic pollutant. In this dissertation a simple scheme is developed that allows for the calculation of the above properties directly from chemical structural information and the knowledge of a single transition temperature (melting point or boiling point). This work introduces AQUAFAC (AQUeous Functional group Activity Coefficients), a simple group contribution approach for estimating aqueous activity coefficients. Also presented is a thermodynamically sound equation for estimating pure component vapor pressures. The utilization of the vapor pressure equation, and AQUAFAC, gives a convenient means by which to estimate Henry's law constants. In addition, a new method is presented for the calculation of either the boiling point or the melting point of an organic compound from a simple atom count and a knowledge of the other value.
Type:
text; Dissertation-Reproduction (electronic)
Keywords:
Dissertations, Academic.; Environmental sciences.; Chemical engineering.
Degree Name:
Ph.D.
Degree Level:
doctoral
Degree Program:
Pharmaceutical Sciences; Graduate College
Degree Grantor:
University of Arizona
Committee Chair:
Yalkowsky, Samuel H.

Full metadata record

DC FieldValue Language
dc.language.isoenen_US
dc.titleA simple scheme for estimating environmentally relevant physical properties of organic compounds.en_US
dc.creatorMyrdal, Paul Brian.en_US
dc.contributor.authorMyrdal, Paul Brian.en_US
dc.date.issued1994en_US
dc.publisherThe University of Arizona.en_US
dc.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.en_US
dc.description.abstractAqueous solubility, vapor pressure, and Henry's law constant are among the most important properties for the environmental assessment of an organic pollutant. In this dissertation a simple scheme is developed that allows for the calculation of the above properties directly from chemical structural information and the knowledge of a single transition temperature (melting point or boiling point). This work introduces AQUAFAC (AQUeous Functional group Activity Coefficients), a simple group contribution approach for estimating aqueous activity coefficients. Also presented is a thermodynamically sound equation for estimating pure component vapor pressures. The utilization of the vapor pressure equation, and AQUAFAC, gives a convenient means by which to estimate Henry's law constants. In addition, a new method is presented for the calculation of either the boiling point or the melting point of an organic compound from a simple atom count and a knowledge of the other value.en_US
dc.typetexten_US
dc.typeDissertation-Reproduction (electronic)en_US
dc.subjectDissertations, Academic.en_US
dc.subjectEnvironmental sciences.en_US
dc.subjectChemical engineering.en_US
thesis.degree.namePh.D.en_US
thesis.degree.leveldoctoralen_US
thesis.degree.disciplinePharmaceutical Sciencesen_US
thesis.degree.disciplineGraduate Collegeen_US
thesis.degree.grantorUniversity of Arizonaen_US
dc.contributor.chairYalkowsky, Samuel H.en_US
dc.contributor.committeememberMartin, Arnolden_US
dc.identifier.proquest9426307en_US
dc.identifier.oclc722879541en_US
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