Download or read book Simple Descriptors for Modeling the Solubility of Gases Alcohols and Halogenated Hydrocarbons in Water written by Sule Sidigu and published by . This book was released on 2007 with total page 120 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Statmost, QSARIS, Excel, and SAS programs were used to model the solubility of gases, alcohols, and halogenated hydrocarbons in water using simple physical and topological descriptors. The alcohols were well-modeled using measures of the number of carbons, terminal methyls, and steric hindrance about the hydroxyl group. Molecular mass, boiling point, and critical volume or critical pressure were the best descriptors for the halogenated hydrocarbons. Critical pressure was the most applicable single descriptor for the gases. Molecular mass and boiling point also yielded good results for the gases and halogenated hydrocarbons when regressed together.

Download or read book The Modeling of Solubility written by Frank Campanell and published by . This book was released on 2006 with total page 132 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this work the solubilities of gases in liquids and liquids in liquids were modeled using both physical properties and topological descriptors of the solutes. Quantitative structure-activity relationship (QSAR) methods were employed to create single-linear regression (SLR) and multiple-linear regression (MLR) models of the solubilities. Factor analysis was employed to determine the number of significant factors present in the solubilities. The solubilities of monoalcohols in water, halogenated alkanes in water, gases in water, gases in alkanes, and gases in alcohols were examined and modeled.

Download or read book Selected Water Resources Abstracts written by and published by . This book was released on 1990 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book A Primer on QSAR QSPR Modeling written by Kunal Roy and published by Springer. This book was released on 2015-04-11 with total page 129 pages. Available in PDF, EPUB and Kindle. Book excerpt: This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.

Download or read book Solubility data series written by A. S. Kertes and published by . This book was released on with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Handbook of Physical Chemical Properties and Environmental Fate for Organic Chemicals Second Edition written by Donald Mackay and published by CRC Press. This book was released on 2006-03-14 with total page 1000 pages. Available in PDF, EPUB and Kindle. Book excerpt: Transport and transformation processes are key for determining how humans and other organisms are exposed to chemicals. These processes are largely controlled by the chemicals’ physical-chemical properties. This new edition of the Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals is a comprehensive series in four volumes that serves as a reference source for environmentally relevant physical-chemical property data of numerous groups of chemical substances. The handbook contains physical-chemical property data from peer-reviewed journals and other valuable sources on over 1200 chemicals of environmental concern. The handbook contains new data on the temperature dependence of selected physical-chemical properties, which allows scientists and engineers to perform better chemical assessments for climatic conditions outside the 20–25-degree range for which property values are generally reported. This second edition of the Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals is an essential reference for university libraries, regulatory agencies, consultants, and industry professionals, particularly those concerned with chemical synthesis, emissions, fate, persistence, long-range transport, bioaccumulation, exposure, and biological effects of chemicals in the environment. This resource is also available on CD-ROM

Download or read book Hydrogen and Deuterium written by Colin L. Young and published by Pergamon. This book was released on 1981 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Toxicological Profile for Polycyclic Aromatic Hydrocarbons written by and published by . This book was released on 1995 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book CRC Handbook of Solubility Parameters and Other Cohesion Parameters written by Allan F.M. Barton and published by Routledge. This book was released on 2017-10-19 with total page 768 pages. Available in PDF, EPUB and Kindle. Book excerpt: The CRC Handbook of Solubility Parameters and Other Cohesion Parameters, Second Edition, which includes 17 new sections and 40 new data tables, incorporates information from a vast amount of material published over the last ten years. The volume is based on a bibliography of 2,900 reports, including 1,200 new citations. The detailed, careful construction of the handbook develops the concept of solubility parameters from empirical, thermodynamic, and molecular points of view and demonstrates their application to liquid, gas, solid, and polymer systems.

Download or read book Environmental Organic Chemistry written by René P. Schwarzenbach and published by John Wiley & Sons. This book was released on 2005-06-24 with total page 1329 pages. Available in PDF, EPUB and Kindle. Book excerpt: Environmental Organic Chemistry focuses on environmental factors that govern the processes that determine the fate of organic chemicals in natural and engineered systems. The information discovered is then applied to quantitatively assessing the environmental behaviour of organic chemicals. Now in its 2nd edition this book takes a more holistic view on physical-chemical properties of organic compounds. It includes new topics that address aspects of gas/solid partitioning, bioaccumulation, and transformations in the atmosphere. Structures chapters into basic and sophisticated sections Contains illustrative examples, problems and case studies Examines the fundamental aspects of organic, physical and inorganic chemistry - applied to environmentally relevant problems Addresses problems and case studies in one volume

Download or read book Handbook of Molecular Descriptors written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantitative studies on structure-activity and structure-property relationships are powerful tools in directed drug research. In recent years, various strategies have been developed to characterize and classify structural patterns by means of molecular descriptors. It has become possible not only to assess diversities or similarities of structure databases, but molecular descriptors also facilitate the identification of potential bioactive molecules from the rapidly increasing number of compound libraries. They even allow for a controlled de-novo design of new lead structures. This is the most comprehensive collection of molecular descriptors and presents a detailed review from the origins of this research field up to present day. This practically oriented reference book gives a thorough overview of the different molecular descriptors representations and their corresponding molecular descriptors. All descriptors are listed with their definition, symbols and labels, formulas, some numerical examples, data and molecular graphs, while numerous figures and tables aid comprehension of the definitions. Cross-references throughout, a list of acronyms and notations allow easy access to the information needed to solve a specific research problem. Examples of descriptor calculations along with tables of descriptor values for a set of selected reference compounds and an up-to-date reference list add to the practical value of the book, making it an invaluable guide for all those dealing with bioactive molecules as well as for researchers.

Download or read book Oxygen and Ozone written by Rubin Battino and published by Elsevier. This book was released on 2015-08-11 with total page 539 pages. Available in PDF, EPUB and Kindle. Book excerpt: Oxygen and Ozone deals with the solubility of oxygen and ozone in pure liquids, liquid mixtures, aqueous and organic solutions, biological fluids, and some miscellaneous solvents and mixtures. The coverage is on gas/liquid systems at high and low pressures. Individual data sheets for each gas/liquid system are included. This volume consists of three sections and begins with an introduction to the solubility of gases in liquids, with emphasis on the solubility of oxygen in water at atmospheric pressure. Oxygen solubilities up to and above 200 kPa (2 bar) in media such as water, hydrocarbons, organic compounds, and biological and miscellaneous fluids are presented. The overall mechanism of ozone decomposition in aqueous systems is then discussed, along with the steps involved in the gas-liquid equilibrium. An experimental approach for determining the solubility of ozone in aqueous systems in which significant decomposition occurs is also described. This book will be a valuable source of information for chemists.

Download or read book Molecular Theory of Solvation written by F. Hirata and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of "solvation" has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent. The main machinery employed here is the reference-interaction-site-model (RISM) theory, which is combined with other tools in theoretical chemistry and physics: the ab initio and density functional theories in quantum chemistry, the generalized Langevin theory, and the molecular simulation techniques. This book will be of benefit to graduate students and industrial scientists who are struggling to find a better way of accounting and/or predicting "solvation" properties.

Download or read book Guidelines for Drinking water Quality written by World Health Organization and published by World Health Organization. This book was released on 1993 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume describes the methods used in the surveillance of drinking water quality in the light of the special problems of small-community supplies, particularly in developing countries, and outlines the strategies necessary to ensure that surveillance is effective.

Download or read book Helium and Neon Gas Solubilities written by H. Lawrence Clever and published by Pergamon. This book was released on 1979 with total page 422 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Standard Methods for the Examination of Water and Wastewater written by American Public Health Association and published by . This book was released on 1981 with total page 1254 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Chemistry 2e written by Paul Flowers and published by . This book was released on 2019-02-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.