Persistent Link:
http://hdl.handle.net/10150/311104
Title:
Unified Physical Property Estimation Relationships, UPPER
Author:
Lian, Bo
Issue Date:
2013
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.
Embargo:
Release 22-Nov-2013
Abstract:
The knowledge of physicochemical properties of organic compounds becomes increasingly important. In this study, we developed UPPER (Unified Physical Property Estimation Relationships), a comprehensive model for the estimation of 20 physicochemical properties of organic compounds. UPPER is a system of thermodynamically sound relationships that relate the various phase-transition properties to one another, which includes transition heats, transition entropies, transition temperatures, molar volume, vapor pressure, solubilities and partition coefficients in different solvents and etc. UPPER integrates group contributions with the molecular geometric factors that affect transition entropies. All of the predictions are directly based on molecular structure. As a result, the proposed model provides a simple and accurate prediction of the properties studied. UPPER is designed to predict industrially, environmentally and pharmaceutically relevant physicochemical properties of organic compounds. It also can be an aid for the efficient design and synthesis of compounds with optimal physicochemical properties.
Type:
text; Electronic Dissertation
Keywords:
Petroleum; Phase Transition; Physicochemical Properties; Prediction; Thermodynamics; Pharmaceutical Sciences; Molecular Geometry
Degree Name:
Ph.D.
Degree Level:
doctoral
Degree Program:
Graduate College; Pharmaceutical Sciences
Degree Grantor:
University of Arizona
Advisor:
Yalkowsky, Samuel H.

Full metadata record

DC FieldValue Language
dc.language.isoen_USen_US
dc.titleUnified Physical Property Estimation Relationships, UPPERen_US
dc.creatorLian, Boen_US
dc.contributor.authorLian, Boen_US
dc.date.issued2013-
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.releaseRelease 22-Nov-2013en_US
dc.description.abstractThe knowledge of physicochemical properties of organic compounds becomes increasingly important. In this study, we developed UPPER (Unified Physical Property Estimation Relationships), a comprehensive model for the estimation of 20 physicochemical properties of organic compounds. UPPER is a system of thermodynamically sound relationships that relate the various phase-transition properties to one another, which includes transition heats, transition entropies, transition temperatures, molar volume, vapor pressure, solubilities and partition coefficients in different solvents and etc. UPPER integrates group contributions with the molecular geometric factors that affect transition entropies. All of the predictions are directly based on molecular structure. As a result, the proposed model provides a simple and accurate prediction of the properties studied. UPPER is designed to predict industrially, environmentally and pharmaceutically relevant physicochemical properties of organic compounds. It also can be an aid for the efficient design and synthesis of compounds with optimal physicochemical properties.en_US
dc.typetexten_US
dc.typeElectronic Dissertationen_US
dc.subjectPetroleumen_US
dc.subjectPhase Transitionen_US
dc.subjectPhysicochemical Propertiesen_US
dc.subjectPredictionen_US
dc.subjectThermodynamicsen_US
dc.subjectPharmaceutical Sciencesen_US
dc.subjectMolecular Geometryen_US
thesis.degree.namePh.D.en_US
thesis.degree.leveldoctoralen_US
thesis.degree.disciplineGraduate Collegeen_US
thesis.degree.disciplinePharmaceutical Sciencesen_US
thesis.degree.grantorUniversity of Arizonaen_US
dc.contributor.advisorYalkowsky, Samuel H.en_US
dc.contributor.committeememberYalkowsky, Samuel H.en_US
dc.contributor.committeememberMayersohn, Michaelen_US
dc.contributor.committeememberMyrdal, Paul B.en_US
dc.contributor.committeememberFrench, Edward D.en_US
dc.contributor.committeememberPrice, Theodore J.en_US
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