Math 225-spring-2012

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Math 225-spring-2012

  1. 1. HOW TO FIND PHYSICAL ANDHOW TO FIND PHYSICAL AND THERMODYNAMICTHERMODYNAMIC PROPERTIES OF CHEMICALPROPERTIES OF CHEMICAL SUBSTANCESSUBSTANCES Bruce SlutskyBruce Slutsky NJIT LibraryNJIT Library
  2. 2. Aim of this TutorialAim of this Tutorial  The aim of this tutorial is to show you howThe aim of this tutorial is to show you how to use electronic and traditional printto use electronic and traditional print resources to find thermodynamic andresources to find thermodynamic and physical property data from a wide varietyphysical property data from a wide variety of print and electronic sources.of print and electronic sources.
  3. 3. The Importance of Physical andThe Importance of Physical and Thermodynamic Property DataThermodynamic Property Data  Physical and thermodynamic propertyPhysical and thermodynamic property data are of value to chemists in academiadata are of value to chemists in academia and industry. Chemists often need thisand industry. Chemists often need this data to identify substances they havedata to identify substances they have synthesized or isolated from a biologicalsynthesized or isolated from a biological or environmental sample.or environmental sample.
  4. 4. The Importance of Physical andThe Importance of Physical and Thermodynamic Property DataThermodynamic Property Data  The engineering design of processThe engineering design of process equipment often requires knowledge ofequipment often requires knowledge of properties such as heat capacity,properties such as heat capacity, enthalpy, density, viscosity, and thermalenthalpy, density, viscosity, and thermal conductivity.conductivity.
  5. 5. The Importance of Physical andThe Importance of Physical and Thermodynamic Property DataThermodynamic Property Data  Physical property for chemicals especiallyPhysical property for chemicals especially little-studied substances may be verylittle-studied substances may be very difficult to find while data for commondifficult to find while data for common substances is likely available from severalsubstances is likely available from several sources. Values may conflict.sources. Values may conflict.
  6. 6. Flow of Scientific InformationFlow of Scientific Information  Scientists and engineers conceive ideas and performScientists and engineers conceive ideas and perform experiments in the laboratory. They want to make theexperiments in the laboratory. They want to make the results of their research public. .results of their research public. .  The published information flows from the top of the chartThe published information flows from the top of the chart to the bottom. Students needing information must startto the bottom. Students needing information must start their research at the bottom of the chart. Tertiarytheir research at the bottom of the chart. Tertiary literature such as handbooks,data compilationsliterature such as handbooks,data compilations encyclopedias, and textbooks must be consulted first. Ifencyclopedias, and textbooks must be consulted first. If the desired information is not found there, the researcherthe desired information is not found there, the researcher must try to find information in reviews, journals andmust try to find information in reviews, journals and conference proceedings. Such publications are indexedconference proceedings. Such publications are indexed in subject specific databases.in subject specific databases.
  7. 7. Flow of Scientific InformationFlow of Scientific Information
  8. 8. Data CompilationsData Compilations AA data compilationdata compilation, in print or electronic, in print or electronic format, extracts selected pieces offormat, extracts selected pieces of information from the journal literature.information from the journal literature. They are usually limited to type ofThey are usually limited to type of compound ( i.e. organic, inorganic) or typecompound ( i.e. organic, inorganic) or type of property (i.e. thermodynamic, spectral).of property (i.e. thermodynamic, spectral).
  9. 9. Data CompilationsData Compilations  A searcher may have to use several dataA searcher may have to use several data compilations to find the desiredcompilations to find the desired information. On the other handinformation. On the other hand information on common substances mayinformation on common substances may be found in several sources. Values maybe found in several sources. Values may conflict.conflict.
  10. 10. Data CompilationsData Compilations  No single data compilation can contain allNo single data compilation can contain all published information on the over 50published information on the over 50 million unique chemical substances thatmillion unique chemical substances that have been reported in the literature.have been reported in the literature.
  11. 11. Characteristics of DataCharacteristics of Data CompilationsCompilations  Limited number of substances coveredLimited number of substances covered  Limited by type of compoundLimited by type of compound  Selected properties onlySelected properties only  Available in electronic and/or print formatsAvailable in electronic and/or print formats  Critically evaluated? (Values may differ)Critically evaluated? (Values may differ)
  12. 12. Suggested ReadingsSuggested Readings Problems in Physical Property Data Retrieval Donald T. Hawkins Journal of Chemical Information and Computer Sciences 1980 20 (3), 143-145 Although this paper is 30 years old, many of the points made are still valid Wagner, A. Ben. "Finding Physical Properties of Chemicals: A Practical Guide for Scientists, Engineers, and Librarians." Science & Technology Libraries 21, no. 3/4 (August 2001): 27-45. PDFs of these 2 papers will be available through Moodle
  13. 13. Some Print Data CompilationsSome Print Data Compilations  CRC Handbook of Chemistry and PhysicsCRC Handbook of Chemistry and Physics (Ready Ref QD65 .C4)(Ready Ref QD65 .C4)  NIST-JANAF Thermochemical Tables (RefNIST-JANAF Thermochemical Tables (Ref QD511 .N57 1998)QD511 .N57 1998)  International Critical Tables (Ref Q199International Critical Tables (Ref Q199 .N32).N32)  Thermodynamic Properties of IndividualThermodynamic Properties of Individual Substances (Ref QD504 .T43713 1989)Substances (Ref QD504 .T43713 1989)
  14. 14. Some Printed Data CompilationSome Printed Data Compilation  Thermochemical Data of OrganicThermochemical Data of Organic Compounds (Ref QD511.8 .P43 1986)Compounds (Ref QD511.8 .P43 1986)  Lange's Handbook (Ready Ref QD65 .L36Lange's Handbook (Ready Ref QD65 .L36 1999)1999)  Merck Index (Ready Ref RS51 .M4 2001)Merck Index (Ready Ref RS51 .M4 2001)  Perry's Chemical Engineer's HandbookPerry's Chemical Engineer's Handbook (Circ Desk TP151 .P45 1997)(Circ Desk TP151 .P45 1997)
  15. 15. Scifinder ScholarScifinder Scholar  Electronic Version ofElectronic Version of Chemical AbstractsChemical Abstracts (1907 to the present)(1907 to the present)  It contains many links to full-text articlesIt contains many links to full-text articles  Searchable bySearchable by chemical substancechemical substance,, reaction, research topic, author orreaction, research topic, author or affiliationaffiliation  Some physical property data is availableSome physical property data is available  It is accessible from a web site.It is accessible from a web site.
  16. 16. Scifinder Scholar to find PhysicalScifinder Scholar to find Physical Property DataProperty Data  You can search under compound name orYou can search under compound name or Registry NumberRegistry Number  Some physical property data will be listedSome physical property data will be listed  Some links to the original journal articleSome links to the original journal article with the data will be givenwith the data will be given
  17. 17. Chemical Abstract ServiceChemical Abstract Service Registry NumberRegistry Number  CAS registry numbers are uniqueCAS registry numbers are unique numerical identifiers for chemicalnumerical identifiers for chemical elements, compounds, polymers,elements, compounds, polymers, biological sequences, mixtures and alloysbiological sequences, mixtures and alloys  It is easier to search for a substanceIt is easier to search for a substance under the CAS registry number since aunder the CAS registry number since a substance can have many namessubstance can have many names  CAS Registry numbers are used in dataCAS Registry numbers are used in data compilationscompilations
  18. 18. Class Exercise UsingClass Exercise Using ScifinderScifinder Find the density of cyclohexanone atFind the density of cyclohexanone at 20 degrees C. Note that the densities20 degrees C. Note that the densities at various temperatures are foundat various temperatures are found there,there,
  19. 19. CRC Handbook of Chemistry andCRC Handbook of Chemistry and PhysicsPhysics  The most heavily used source of physicalThe most heavily used source of physical property data. It is revised annually andproperty data. It is revised annually and also includes mathematical tables,also includes mathematical tables, nomenclature rules, symbols, andnomenclature rules, symbols, and terminology. Physical property data isterminology. Physical property data is limited to the compounds most frequentlylimited to the compounds most frequently encountered in the laboratory, theencountered in the laboratory, the workplace and the environment. There isworkplace and the environment. There is an electronic version (not at NJIT)an electronic version (not at NJIT)
  20. 20. CRC Handbook of Chemistry andCRC Handbook of Chemistry and PhysicsPhysics  MOLECULAR WEIGHTMOLECULAR WEIGHT  COLORCOLOR  CRYSTALLINE FORMCRYSTALLINE FORM  BOILING POINTBOILING POINT  MELTING POINTMELTING POINT  DENSITYDENSITY  INDEX OF REFRACTIONINDEX OF REFRACTION  ENTHALPY OFENTHALPY OF FORMATIONFORMATION  GIBBS FREE ENERGYGIBBS FREE ENERGY  ENTROPYENTROPY  HEAT CAPACITYHEAT CAPACITY  ENTHALPY OF FUSIONENTHALPY OF FUSION  IONIZATIONIONIZATION POTENTIALPOTENTIAL  SOLUBILITYSOLUBILITY
  21. 21. Class Exercise Using the CRCClass Exercise Using the CRC Handbook of Chemistry and PhysicsHandbook of Chemistry and Physics Find the density of cyclohexanoneFind the density of cyclohexanone at 20 degrees C. Is the value theat 20 degrees C. Is the value the same as found in Scifinder?same as found in Scifinder?
  22. 22. Sources of Physical Property Data and BasicSources of Physical Property Data and Basic Information about Chemical SubstancesInformation about Chemical Substances  http://researchguides.njit.edu/physical_properthttp://researchguides.njit.edu/physical_propert  We will later examine some of these sitesWe will later examine some of these sites to see how to find physical property datato see how to find physical property data
  23. 23. Index to Physical, Chemical and OtherIndex to Physical, Chemical and Other Property Data - Arizona State UniversityProperty Data - Arizona State University  Very often we need a physical property of a substanceVery often we need a physical property of a substance but don't where to look for it. Thisbut don't where to look for it. This indexindex provided byprovided by Arizona State University can be very helpful. There is aArizona State University can be very helpful. There is a link to this fromlink to this from http://researchguides.njit.edu/physical_propertieshttp://researchguides.njit.edu/physical_properties..  As an example, we need information on the dielectricAs an example, we need information on the dielectric constant for several substances. We obviously start byconstant for several substances. We obviously start by clicking on "D". We will retrieve a list of resources thatclicking on "D". We will retrieve a list of resources that give dielectric constants.give dielectric constants.
  24. 24. ThermodexThermodex  ThermodexThermodex, an index of selected, an index of selected thermodynamic handbooks , was createdthermodynamic handbooks , was created and is maintained by the Maillet Chemistryand is maintained by the Maillet Chemistry Library of the University of Texas atLibrary of the University of Texas at Austin. It contains records for printed andAustin. It contains records for printed and web-based compilations ofweb-based compilations of thermochemical and thermophysical datathermochemical and thermophysical data for chemical compounds and otherfor chemical compounds and other substances.substances.
  25. 25. ThermodexThermodex  You can select one or more compoundYou can select one or more compound types and link them to one or moretypes and link them to one or more property terms, and ThermoDex will returnproperty terms, and ThermoDex will return a list of handbooks that might contain thisa list of handbooks that might contain this data. You must select the property anddata. You must select the property and the type of property that you are seeking. .the type of property that you are seeking. .
  26. 26. Class Exercise UsingClass Exercise Using ThermodexThermodex Find sources were you may find theFind sources were you may find the heat capacities of hydrocarbons. Onceheat capacities of hydrocarbons. Once you have found answers from thisyou have found answers from this database, you must check the NJITdatabase, you must check the NJIT catalog to see if our library has thesecatalog to see if our library has these sourcessources
  27. 27. NIST Chemistry WebbookNIST Chemistry Webbook  NISTNIST, National Institute of Standards and, National Institute of Standards and Technology, is a non-regulatory federalTechnology, is a non-regulatory federal agency within the U.S. Department ofagency within the U.S. Department of Commerce. Its mission is to develop andCommerce. Its mission is to develop and promote measurement, standards, andpromote measurement, standards, and technology to enhance productivity,technology to enhance productivity, facilitate trade, and improve the quality offacilitate trade, and improve the quality of life. Thelife. The NIST Chemistry WebBookNIST Chemistry WebBook contains:contains:
  28. 28. NIST Chemistry WebbookNIST Chemistry Webbook  Thermochemical data for over 7000 organic and smallThermochemical data for over 7000 organic and small inorganic compounds:inorganic compounds:  Enthalpy of formationEnthalpy of formation  Enthalpy of combustionEnthalpy of combustion  Heat capacityHeat capacity  EntropyEntropy  Phase transition enthalpies and temperaturesPhase transition enthalpies and temperatures  Vapor pressureVapor pressure  Reaction thermochemistry data for over 8000 reactions.Reaction thermochemistry data for over 8000 reactions.  Enthalpy of reactionEnthalpy of reaction
  29. 29. NIST CHEMISTRY WEBBOOKNIST CHEMISTRY WEBBOOK  Free energy of reactionFree energy of reaction  IR spectra for over 16,000 compounds.IR spectra for over 16,000 compounds.  Mass spectra for over 15,000 compounds.Mass spectra for over 15,000 compounds.  UV/Vis spectra for over 1600 compounds.UV/Vis spectra for over 1600 compounds.  Electronic and vibrational spectra for over 4500Electronic and vibrational spectra for over 4500 compounds.compounds.  Constants of diatomic molecules (spectroscopicConstants of diatomic molecules (spectroscopic data) for over 600 compounds.data) for over 600 compounds.  Ion energetics data for over 16,000 compoundsIon energetics data for over 16,000 compounds  Thermophysical property data for 74 fluidsThermophysical property data for 74 fluids
  30. 30. Searching the NIST ChemistrySearching the NIST Chemistry WebbookWebbook  Let us search for gas phaseLet us search for gas phase thermodynamic data on bromoform.thermodynamic data on bromoform. There are several search options for thisThere are several search options for this database. We will search on the name ofdatabase. We will search on the name of the substance.the substance.
  31. 31. ChemspiderChemspider  ChemSpider links together compoundChemSpider links together compound information across the web, providing freeinformation across the web, providing free text and structure search access oftext and structure search access of millions of chemical structures.millions of chemical structures.  It is owned by the Royal Society ofIt is owned by the Royal Society of Chemistry (UK) who states that it is theChemistry (UK) who states that it is the richest source of structure-basedrichest source of structure-based informationinformation
  32. 32. Class Exercise UsingClass Exercise Using ChemspiderChemspider Find the CAS Registry NumberFind the CAS Registry Number and density of ethylene glycoland density of ethylene glycol
  33. 33. Materials Safety Data SheetsMaterials Safety Data Sheets (MSDS)(MSDS)  A Material Safety Data Sheet (MSDS) isA Material Safety Data Sheet (MSDS) is designed to provide both workers anddesigned to provide both workers and emergency personnel with the properemergency personnel with the proper procedures for handling or working with aprocedures for handling or working with a particular substance. MSDS's includeparticular substance. MSDS's include information such as physical datainformation such as physical data  Links to sources with MSDS may be foundLinks to sources with MSDS may be found atat http://www.ilpi.com/msds/index.html#Internethttp://www.ilpi.com/msds/index.html#Internet
  34. 34. Other Sources of Property DataOther Sources of Property Data  Sigma-Aldrich Catalog (note –manySigma-Aldrich Catalog (note –many chemical companies have online catalogschemical companies have online catalogs that provide physical property data)that provide physical property data)  Chemicalland21Chemicalland21  Chemical Elements.comChemical Elements.com  ChemblinkChemblink  Knovel – NJIT has access to a smallKnovel – NJIT has access to a small sample database, but AICHE studentsample database, but AICHE student members have accessmembers have access
  35. 35. Advantages and Disadvantages ofAdvantages and Disadvantages of the Wikipediathe Wikipedia Advantages:Advantages:  Good for obtainingGood for obtaining backgroundbackground knowledge on a topicknowledge on a topic  Articles can beArticles can be revised and editedrevised and edited quickly. Informationquickly. Information about recent eventsabout recent events will appear therewill appear there Disadvantages:Disadvantages:  Does not undergo theDoes not undergo the peer review processpeer review process  Anyone can write orAnyone can write or edit an articleedit an article anonymouslyanonymously  Suggestion: Do notSuggestion: Do not cite it in yourcite it in your bibliographybibliography
  36. 36. Is Wikipedia a Reliable Source ofIs Wikipedia a Reliable Source of Physical Property Data?Physical Property Data?  For Benzene the following propertiesFor Benzene the following properties were found in the Wikipedia:were found in the Wikipedia:  DensityDensity  Melting PointMelting Point  Boiling PointBoiling Point  Solubility in WaterSolubility in Water Please find these values and then checkPlease find these values and then check other sources (print or electronic) andother sources (print or electronic) and see if the values matchsee if the values match
  37. 37. Mobile Computing AppsMobile Computing Apps  ChemMobi – a free app for the iPhoneChemMobi – a free app for the iPhone from Symyx Inc.from Symyx Inc.  Chemspider – use your mobile browser toChemspider – use your mobile browser to go to http://cs.m.chemspider.comgo to http://cs.m.chemspider.com  Periodical Table of the ElementsPeriodical Table of the Elements  List of chemistry related resources for theList of chemistry related resources for the iPhone and/or iPadiPhone and/or iPad
  38. 38. Summary of This TutorialSummary of This Tutorial  In the physical chemistry laboratory at NJIT youIn the physical chemistry laboratory at NJIT you will do experiments to find physical properties ofwill do experiments to find physical properties of chemical substances. These experiments werechemical substances. These experiments were originally done years ago and reported in theoriginally done years ago and reported in the literature. You must find these values andliterature. You must find these values and compare them with the results of yourcompare them with the results of your experiments. As you advance in your academicexperiments. As you advance in your academic career and if you eventually work in an industrialcareer and if you eventually work in an industrial laboratory you will likely need to find physicallaboratory you will likely need to find physical property dataproperty data
  39. 39. Points to RememberPoints to Remember  Original research including the firstOriginal research including the first reporting of physical properties isreporting of physical properties is published in journals and conferencepublished in journals and conference proceedings and eventually will appear inproceedings and eventually will appear in review articles, monographs, andreview articles, monographs, and textbooks. This information may be foundtextbooks. This information may be found in these sources, but much it is muchin these sources, but much it is much easier to obtain them through print oreasier to obtain them through print or electronic data compilations.electronic data compilations.
  40. 40. Points to RememberPoints to Remember  There are over 50 million unique chemicalThere are over 50 million unique chemical substances that have been reported in thesubstances that have been reported in the literature. It is much easier to find data onliterature. It is much easier to find data on common substances. The overwhelmingcommon substances. The overwhelming majority of all chemical substances havemajority of all chemical substances have been reported in the literature only once orbeen reported in the literature only once or twice. Thus, many properties for thosetwice. Thus, many properties for those substances have not been documented insubstances have not been documented in the literaturethe literature
  41. 41. Points to RememberPoints to Remember  It is quite possible to find the sameIt is quite possible to find the same property data in several sources. Theproperty data in several sources. The values may differ. A good datavalues may differ. A good data compilation will provide a reference to thecompilation will provide a reference to the original literature where the originaloriginal literature where the original experiment which yielded the data isexperiment which yielded the data is documented.documented.
  42. 42. Points to RememberPoints to Remember  You may have to search several sources to find theYou may have to search several sources to find the desired property information. Very often a datadesired property information. Very often a data compilation will have information on the property ofcompilation will have information on the property of interest, but not for the compound of interest to you.interest, but not for the compound of interest to you.  Material Safety Data Sheets are often a good source forMaterial Safety Data Sheets are often a good source for property data.property data.  There are useful indexes to physical andThere are useful indexes to physical and thermochemical data from Arizona State University ,thermochemical data from Arizona State University , University of Texas at Austin, and Vanderbilt University.University of Texas at Austin, and Vanderbilt University.  Bruce Slutsky, Technical Reference Librarian at NJIT,Bruce Slutsky, Technical Reference Librarian at NJIT, has compiled a list of electronic sources athas compiled a list of electronic sources at http://researchguides.njit.edu/physical_propertieshttp://researchguides.njit.edu/physical_properties
  43. 43. Contact MeContact Me Bruce SlutskyBruce Slutsky Robert Van HoutenRobert Van Houten LibraryLibrary slutsky@adm.njit.eduslutsky@adm.njit.edu 973-642-4950973-642-4950

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