Solvent Screening Using Unifac Method to Investigate the Deodorization of Soybean Oil Using a Liquid Solvent
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Aqueous Hydrocarbon Systems: Experimental Measurements and Quantitative Structure-Property Relationship Modeling
AQUEOUS HYDROCARBON SYSTEMS: EXPERIMENTAL MEASUREMENTS AND QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELING By BRIAN J. NEELY Associate of Science Ricks College Rexburg, Idaho 1985 Bachelor of Science Brigham Young University Provo, Utah 1990 Master of Science Oklahoma State University Stillwater, Oklahoma 1996 Submitted to the Faculty of the Graduate College of the Oklahoma State University in partial fulfillment of the requirements for the Degree of DOCTOR OF PHILOSOPHY May, 2007 AQUEOUS HYDROCARBON SYSTEMS: EXPERIMENTAL MEASUREMENTS AND QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELING Dissertation Approved: K. A. M. Gasem DISSERTATION ADVISOR R. L. Robinson, Jr. K. A. High M. T. Hagan A. Gordon Emslie Dean of the Graduate College ii Preface The objectives of the experimental portion of this work were to (a) evaluate and correlate existing mutual hydrocarbon-water LLE data and (b) develop an apparatus, including appropriate operating procedures and sampling and analytical techniques, capable of accurate mutual solubility (LLE) measurements at ambient and elevated temperatures of selected systems. The hydrocarbon-water systems to be studied include benzene-water, toluene-water, and 3-methylpentane-water. The objectives of the modeling portion of this work were to (a) develop a quantitative structure-property relationship (QSPR) for prediction of infinite-dilution activity coefficient values of hydrocarbon-water systems, (b) evaluate the efficacy of QSPR models using multiple linear regression analyses and back propagation neural networks, (c) develop a theory based QSPR model, and (d) evaluate the ability of the model to predict aqueous and hydrocarbon solubilities at multiple temperatures. I wish to thank Dr. K. A. M. Gasem for his support, guidance, and enthusiasm during the course of this work and Dr. -
Separation of Acetic Acid/4-Methyl-2-Pentanone, Formic
Separation of acetic acid/4-methyl-2-pentanone, formic acid/4-methyl-2-pentanone and vinyl acetate/ethyl acetate by extractive distillation by Marc Wayne Paffhausen A thesis submitted in partial fulfillment of the requirements for the degree of Master of Science in Chemical Engineering Montana State University © Copyright by Marc Wayne Paffhausen (1989) Abstract: Extractive distillation of the acetic acid/4-methyl-2-pentanone, formic acid/4-methyl-2-pentanone and vinyl acetate/ethyl acetate close boiling systems was investigated. Initial screening of potential extractive agents was carried out for each system in an Othmer vapor-liquid equilibrium still. Well over one hundred extractive agents, either alone or in combination with other compounds, were investigated overall. Subsequent testing of selected agents was carried out in a perforated-plate column which has been calibrated to have the equivalent of 5.3 theoretical plates. Relative volatilities for extractive distillation trial runs made in the perforated-plate column were calculated using the Fenske equation. All three systems investigated were successfully separated using chosen extractive agents. The use of polarity diagrams as an additional initial screening device was found to be a simple and effective technique for determining potential extractive agents as well. Decomposition of acetic acid during one of the test runs in the perforated-plate column was believed to have led to the discovery of ketene gas, which is both difficult to obtain and uniquely useful industrially. SEPARATION -
N-Propyl Acetate Technical Data Sheet
Technical Data Sheet Product Name n-Propyl Acetate Synonyms Acetic Acid, n-propyl Ester Chemical Formula CH3COOC3H7 Product Description N-propyl acetate is a colorless, volatile solvent with an odor similar to acetone. It has good solvency power for many natural and synthetic resins. It is miscible with many organic solvents. Applications • Coatings • Wood lacquers • Aerosol sprays • Nail care • Cosmetic / personal care solvent • Fragrance solvent • Process solvent • Printing inks (especially flexographic and special screen) Typical Physical Properties Property Value Molecular Weight (g/mol) 102.13 Boiling Point @ 760 mmHg, 1.01 ar 101.5 °C (214.7 °F) Flash Point (Setaflash Closed Cup) 11.8 °C (53.24°F) Freezing Point -93 °C (-135.4°F) Vapor pressure@ 25°C — extrapolated 25 mmHg 4.79 Kpa Specific gravity (20/20°C) 0.888 Liquid Density @ 20°C 0.89 g/cm3 Vapor Density (air = 1) 3.5 Viscosity (cP or mPa•s @ 20°C) 0.6 Surface tension (dynes/cm or mN/m @ 20°C) 24.4 Specific heat (J/g/°C @ 25°C) No test data available Heat of vaporization (J/g) at normal boiling No test data available point Net heat of combustion (kJ/g) — predicted @ No test data available 25°C Autoignition temperature 380 °C (716 °F) Evaporation rate (n-butyl acetate = 1.0) 2.75 Solubility, g/L or % @ 20°C Solvent in water 2% Water in solvent 2.6% Hansen solubility parameters (J/cm³)1/2 _Total 8.6 _Non-Polar 7.5 _Polar 2.1 Form No. 327-00024-0812 Page 1 of 3 ®™Trademark of The Dow Chemical Company (“Dow”) or an affiliated company of Dow _Hydrogen bonding 3.7 Partition Coefficient, n-octanol/water 1.4 (log Pow) Flammable limits (vol.% in air) Lower 1.7 Upper 8.0 Typical Physical Properties: This data provided for those properties are typical values, and should not be construed as sales specifications. -
Comprehensive Characterization of Toxicity of Fermentative Metabolites on Microbial Growth Brandon Wilbanks1 and Cong T
Wilbanks and Trinh Biotechnol Biofuels (2017) 10:262 DOI 10.1186/s13068-017-0952-4 Biotechnology for Biofuels RESEARCH Open Access Comprehensive characterization of toxicity of fermentative metabolites on microbial growth Brandon Wilbanks1 and Cong T. Trinh1,2* Abstract Background: Volatile carboxylic acids, alcohols, and esters are natural fermentative products, typically derived from anaerobic digestion. These metabolites have important functional roles to regulate cellular metabolisms and broad use as food supplements, favors and fragrances, solvents, and fuels. Comprehensive characterization of toxic efects of these metabolites on microbial growth under similar conditions is very limited. Results: We characterized a comprehensive list of thirty-two short-chain carboxylic acids, alcohols, and esters on microbial growth of Escherichia coli MG1655 under anaerobic conditions. We analyzed toxic efects of these metabo- lites on E. coli health, quantifed by growth rate and cell mass, as a function of metabolite types, concentrations, and physiochemical properties including carbon number, chemical functional group, chain branching feature, energy density, total surface area, and hydrophobicity. Strain characterization revealed that these metabolites exert distinct toxic efects on E. coli health. We found that higher concentrations and/or carbon numbers of metabolites cause more severe growth inhibition. For the same carbon numbers and metabolite concentrations, we discovered that branched chain metabolites are less toxic than the linear chain ones. Remarkably, shorter alkyl esters (e.g., ethyl butyrate) appear less toxic than longer alkyl esters (e.g., butyl acetate). Regardless of metabolites, hydrophobicity of a metabolite, gov- erned by its physiochemical properties, strongly correlates with the metabolite’s toxic efect on E. coli health. -
BLUE BOOK 1 Methyl Acetate CIR EXPERT PANEL MEETING
BLUE BOOK 1 Methyl Acetate CIR EXPERT PANEL MEETING AUGUST 30-31, 2010 Memorandum To: CIR Expert Panel Members and Liaisons From: Bart Heldreth Ph.D., Chemist Date: July 30, 2010 Subject: Draft Final Report of Methyl Acetate, Simple Alkyl Acetate Esters, Acetic Acid and its Salts as used in Cosmetics . This review includes Methyl Acetate and the following acetate esters, relevant metabolites and acetate salts: Propyl Acetate, Isopropyl Acetate, t-Butyl Acetate, Isobutyl Acetate, Butoxyethyl Acetate, Nonyl Acetate, Myristyl Acetate, Cetyl Acetate, Stearyl Acetate, Isostearyl Acetate, Acetic Acid, Sodium Acetate, Potassium Acetate, Magnesium Acetate, Calcium Acetate, Zinc Acetate, Propyl Alcohol, and Isopropyl Alcohol. At the June 2010 meeting, the Panel reviewed information submitted in response to an insufficient data announcement for HRIPT data for Cetyl Acetate at the highest concentration of use (lipstick). On reviewing the data in the report, evaluating the newly available unpublished studies and assessing the newly added ingredients, the Panel determined that the data are now sufficient, and issued a Tentative Report, with a safe as used conclusion. Included in this report are Research Institute for Fragrance Materials (RIFM) sponsored toxicity studies on Methyl Acetate and Propyl Acetate, which were provided in “wave 2” at the June Panel Meeting but are now incorporated in full. The Tentative Report was issued for a 60 day comment period (60 days as of the August panel meeting start date). The Panel should now review the Draft Final Report, confirm the conclusion of safe, and issue a Final Report. All of the materials are in the Panel book as well as in the URL for this meeting's web page http://www.cir- safety.org/aug10.shtml. -
(2-Methoxymethylethoxy)-, Acetate (CASRN 88917-22-0) (DPMA) Final Designation
Supporting Information for Low-Priority Substance Propanol, 1(or 2)-(2-Methoxymethylethoxy)-, Acetate (CASRN 88917-22-0) (DPMA) Final Designation February 20, 2020 Office of Pollution Prevention and Toxics U.S. Environmental Protection Agency 1200 Pennsylvania Avenue Washington, DC 20460 Contents 1. Introduction ................................................................................................................................................................ 1 2. Background on Dipropylene Glycol Methyl Ether Acetate ..................................................................................... 3 3. Physical-Chemical Properties ................................................................................................................................... 4 3.1 References ...................................................................................................................................................... 6 4. Relevant Assessment History ................................................................................................................................... 7 5. Conditions of Use ....................................................................................................................................................... 8 6. Hazard Characterization .......................................................................................................................................... 12 6.1 Human Health Hazard .................................................................................................................................. -
Prediction of Finite Concentration Behavior from Infinite
Iraqi Journal of Chemical and Petroleum Engineering Vol.11 No.3 (September 2010) 33 - 46 University of Baghdad ISSN: 12010-4884 College of Engineering Iraqi Journal of Chemical and Petroleum Engineering PREDICTION OF FINITE CONCENTRATIONBEHAVIOR FROM INFINITE DILUTION EGUILIBRIUM DATA Prof Dr. Mahmoud O. Abdullahil; Dr. Venus M Hameed*; Basma M. Haddad Chemical Engineering Department – University of Nahrin ___________________________________________________________________________________ ABSTRACT Experimental activity coefficients at infinite dilution are particularly useful for calculating the parameters needed in an expression for the excess Gibbs energy. If reliable values of γ∞1 and γ∞2 are available, either from direct experiment or from a correlation, it is possible to predict the composition of the azeotrope and vapor-liquid equilibrium over the entire range of composition. These can be used to evaluate two adjustable constants in any desired expression for G E. In this study MOSCED model and SPACE model are two different methods were used to calculate γ∞1 and γ∞2 _______________________________________________________________________________________________ INTRODUCTION Activity coefficients at infinite dilution have equations have three parameters. For NRTL many uses, some of them: calculating the equation parameters are τ12, τ21 and α22 where Vapor Liquid Equilibrium for any mixture, α12 is related to the non randomness in the finding the azeotrope composition and pressure; mixture, the others are considered as energy and the estimation of mutual solubility. These parameters. The UNIQUAC equation contains calculations are carried out by finding the two three parameters, u12 and u21 adjustable binary adjustable parameters of any desired expression energy parameters and the third parameter is for GE (Wilson [1], NRTL [2] and UNTQUAC considered as coordination number designated [3] equations. -
Iispip THIS IS to C&Jttijrv THAT the THESIS
iispip THIS IS TO C&jttijrv THAT THE THESIS PREPARED UNDER M ¥ SUPERVISION BY ••MSlIMtMMMfMOMtlMBIM****••••••»•****♦**• »•«*>»«« to* ........ .......( * E A © OP D M A R H K N T OP.-- £bSgil9.al_£.Qg.ineering Modification of the MOSCED Equation to Xaprove Prod let ions of Vapor-I>lquid Equilibria . By Kevin M. Stephenson Thesis for the Degree of Bachelor of Science in Chemical Engineering Col lege of Liberal Arts and Sciences University of Illinois Urbana, Illinois 1988 Table of Contents Summary....................... j_2 Introduction.................. 3-4 Objective..................... 5 Strategy...................... 6 Procedure.................. t # Results.................... q Conclusions................t ^ Acknowledgements............. n References.................... 12-16 Appendix ...... ............. A 3—A 130 Ifamenelature........... m B C W parameters--- ,. A3-A5 Ramlet-Taft parameters A6-A 19 Identification list.... A20-A33 Alkane ID list......... ^34 r„ llst.......... A35-A105 T analysis.............A106-A109 Fitting Program........ A U 0 - A 1 S 0 Fitting Subroutines....A123-A124 Program Output......... A125-A130 Th« project undertaken as a Chemical Engineering 292/390 assignment was to reparameterize the MOSCED equation. This equation predicts activity coefficients at infinite dilution which can he used to predict VI,E behavior. Typically VLE behavior is predicted from the differences in two compounds of the energy required to remove a molecule from its environment due to physical and chemical interactions {its cohesive energy density). The MOSCED equation extends the applicability of such equations to polar and associating systems by assuming the cohesive energy density can be separated into independent, additive components. The goal of this project was to redefine the equations relating these components to physically measurable quantities and to see if this change would improve the predictive ability of the equation. -
A Study of the Reversing of Relative Volatilities by Extractive Distillation
A study of the reversing of relative volatilities by extractive distillation by An-I Yeh A thesis submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy in Chemical Engineering Montana State University © Copyright by An-I Yeh (1986) Abstract: The separation of the close-boiling mixture, m-xylene-o-xylene; three binary azeotropes: ethanol-water, methyl acetate-methanol, acetone-methanol, and four ternary azeotropes: n-propyl acetate-n-propanol-water, isopropyl acetate-isopropanol-water, n—butyl acetate-n- butanol-water, isobutyl acetate-isobutanol-water has been enhanced by extractive distillation. The azeotropes have been negated and the relative volatilities of key components have been reversed by the agents used. The plot of polar interaction versus hydrogen bonding, called polarity diagram, was used to compare the affinity of agents for key components. Thus the key component which will be the overhead product can be predicted. The three solubility parameters were used to describe the intermolecular forces occurring between agents and key components in extractive distillation. The MOSCED model was used to calculate the activity coefficients of the key components using the properties of the pure compounds. The calculated values fitted the experimental data well. The advantage of this model was to calculate the. relative volatilities of key components in the presence of the agent using the properties of pure compounds instead of using the properties of mixtures. Temperature inversion, where the overhead temperature was higher than the stillpot temperature, was observed for the acetone-methanol system when ketones were used as the agents. The data showed that the temperature inversion could be caused by the dissolving of the vapor of key components in the liquid agents. -
VAPOR-LIQUID EQUILIBRIUM DATA COLLECTION Chemistry Data Series
J. Gmehling U. Onken VAPOR-LIQUID EQUILIBRIUM DATA COLLECTION Esters Supplement 2 Chemistry Data Series Vol. I, Part 5b Published by DECHEMA Gesellschaft fur Chemische Technik und Biotechnologie e. V. Executive Editor: Gerhard Kreysa Bibliographic information published by Die Deutsche Bibliothek Die Deutsche Bibliothek lists this publication in the Deutsche Nationalbibliographie; de tailed bibliographic data is available on the Internet at http://dnb.ddb.de ISBN: 3-89746-041-6 © DECH EMA Gesellschaft fOr Chemische Te chnik und Biotechnologie e. V. Postfach 15 01 04, D-60061 Frankfurt am Main, Germany, 2002 Dieses Werk ist urheberrechtlich geschutzt. Alle Rechte, auch die der Obersetzung, des Nachdrucks und der Vervielfi:Htigung des Buches oder Teilen daraus sind vorbehalten. Kein Teil des Werkes darf ohne schriftliche Genehmigung der DECHEMA in irgendeiner Form (Fotokopie, Mikrofilm oder einem anderen Verfahren), auch nicht fOr Zwecke der Un terrichtsgestaltung, reproduziert oder unter Verwendung elektronischer Systeme verarbei tet, vervielfaltigt oder verbreitet werden. Die Herausgeber Obernehmen fOr die Richtigkeit und Vollstandigkeit der publizierten Daten keinerlei Gewahrleistung. This work is subject to copyright. All rights are reserved, whether the whole or part of the material is concerned, including those of translation, reprinting, reproduction by photo copying machine or similar means. No partof this work may be reproduced, processed or distributed in any form, not even for teaching purposes - by photocopying, microfilm or other processes, or implemented in electronic information storage and retrieval systems - without the written permission of the publishers. The publishers accept no liability for the accuracy and completeness of the published data. This volume of the Chemistry Data Series was printed using acid-free paper. -
New Tools for Teaching Chemical Engineering Thermodynamics J
Equation Section 1 New Tools for Teaching Chemical Engineering Thermodynamics J. Richard Elliott Chemical and Biomolecular Engineering Dept. The University of Akron Akron, OH 44325-3906 [email protected] Abstract. The teaching toolbox described by Elliott and Lira (2000) has been expanded to include three new tools: molecular simulation, ConcepTesting, and a simplified version of the MOSCED model. The previous list of tools included: detailed derivations (e.g. Maxwell's relations), computational tools (calculator and xls), projects, homework, analogies, examples, tours, tests (including samples from past years), quizzes, and help sessions. Students were surveyed to rank these tools from “most instructive” to “least.” The new tools are described briefly and the survey assessments are presented. The molecular simulation tool focuses on applets posted at: http://rheneas.eng.buffalo.edu/wiki/DMD. These applets provide visualization of molecular dynamics for ideal gases, hard spheres, and square-well spheres. The students are guided through several homework assignments in which they learn about temperature, energy, pressure, and system size. Further details are available online, so the remainder of this abstract focuses on the Simplified Separation of Cohesive Energy Density (SSCED). In the current work, the acidity and basicity parameters are adopted directly from the latest literature, but the polarity and dispersion parameters are lumped together and the total of all contributions is constrained to match the original Scatchard-Hildebrand solubility parameter. Three composition-dependent parameters of the MOSCED model are set to constants. In this way, the contrast between the physical interactions and the chemical interactions is more readily apparent and the model can be applied directly at all compositions in a self-consistent manner. -
Experiment 5 Synthesis of Esters Using Acetic Anhydride1
EXPERIMENT 5 SYNTHESIS OF ESTERS USING ACETIC ANHYDRIDE1 Materials Needed • 2.0 mL of an alcohol to be chosen from the following: 1-propanol (n-propyl alcohol), 3-methyl-1 -butanol (isoamyl alcohol, isopentyl alcohol), 1-octanol (n-octyl alcohol), phenylmethanol (benzyl alcohol) • 2-3 mL acetic anhydride • 3 drops concentrated sulfuric acid • saturated aqueous sodium chloride (sat NaCl(aq)) • saturated aqueous sodium bicarbonate (NaHCO3(aq)) • anhydrous calcium chloride pellets (CaCl2(s)) • 1 very large test tube, several small test tubes, 1 screw-cap vial, Pasteur Pipettes Additional Reading Assignment Denniston, Chapter 15.2-15.3 (especially p 446) INTRODUCTION A carboxylic acid and an alcohol react in the presence of an acid catalyst to form an ester and water as shown in equation 1. This reaction, termed Fischer esterification in honor of its discoverer, can be used to prepare a variety of esters. O H+(cat) O R C OH HOR' R C OR' H2O (1) carboxylic acid alcohol ester water side product There are problems with this reaction however. The esterification reaction is reversible with an equilibrium constant that favors the products only slightly. Excess of either the carboxylic acid or the alcohol must be used to drive the equilibrium to the right (Le Chatelier's Principle) in order to get a decent yield of the ester product. The reaction is also rather slow (even at elevated temperatures with the acid catalyst added), too slow to allow us to carry it out in a two-hour laboratory period. Esters of acetic acid (i.e., alkyl acetates) can be prepared in a more efficient manner by using acetic anhydride (rather than acetic acid) as the non-alcohol reactant (eq 2).