1. Affordable Sources for Property Data Authors: Carrie Newsom Susan K. Cardinal Last Updated: 3/20/07 A product of the ACS CINF Education Committee

2. What is property data? Facts about the physical or chemical nature of a substance, element, compound, or material that are measured through experiment or observed and then recorded.

3. Flow of property data

4. Property Data Terminology Properties often have more than one name or are represented by symbols. For example: acid dissociation constant = acidity constant = acid-ionization constant = K a = often represented by pK a

5. Identifying alternate terminology for properties Use the CRC Handbook of Chemistry and Physics Use a search engine: The define option in Google is particularly helpful for finding alternate names

6. Identifying alternate terminology for properties cont. IUPAC Gold Book Chemical Properties in Wikipedia

7. Search Example What is the boiling point of these compounds that are commonly found in medicine cabinets? Can they safely be left in a car on a hot day? a) Isopropyl Alcohol b) Acetone c) Hydrogen Peroxide

8. Evaluating Property Resources Where does the data come from? Authority? Accuracy? Contains  how many compounds?  how many types of properties?  properties that undergraduates need? Boiling point, melting point, density, bond angle, etc.  valuable references? Ease of use/ setup? Cost? Accessibility?

9. Try Sigma Aldrich http://www.sigmaaldrich.com/catalog/search/SearchResultsPage http://www.sigmaaldrich.com/catalog/search/SearchResultsPage Find basic physical properties including melting point, boiling point, density, formula weight, refractive index, density, flash point, toxicity data and IR and NMR spectra for compounds commercially available from all Sigma-Aldrich brands. Search by name, molecular formula, CAS Registry Number or structure. May search full text of catalog.

10. Type in your compound name and “Go!”

11. Search sorted by relevancy. Many ways to refine your search. Expand results by clicking on +.

12. To see properties, click on product number. Different brands may have different properties.

13. Find structure, mf & CAS number. Scroll down to see properties, references and safety information. More information may be found in MSDS and registration is no longer required.

14. Enable popups to see the MSDS in PDF format. Section 9 has more properties.

15. If spectra are available, they will be found in the upper right corner under related information. May need to try several brands.

16. Try Knovel Critical Tables http://www.knovel.com/knovel2/Toc.jsp?BookID=761 http://www.knovel.com/knovel2/Toc.jsp?BookID=761 Find physical, solvent, and thermodynamic properties. Physical properties including melting point, boiling points, vapor pressure, flash point, etc. are included for inorganic, organic and pure substances. Search by name, molecular formula or CAS Registry number.

17. To use Knovel, first register for a free account. http://www.knovel.com/knovel2/free_content.jsp http://www.knovel.com/knovel2/free_content.jsp

18. Use the Advanced Search when searching for properties

19. Type your substance name as a keyword. Find the Category of property you are interested in and the specific property. Specify a value, range of values, or simply that it exists. Be sure to check “My Subscription” or “This Title Only” so you'll only be searching titles you have access to.

20. The results list will display a list of tables. Click on one to view the properties for your substance.

21. Each table will contain properties for your substance (and substances with similar synonyms). You can export and sort results.

22. Some tables contain Equation Plotters, interactive graphs that allow you to plot points on a graph curve.

24. Units and Unit Conversion If you need to change from one unit of measurement to another, use Knovel's Unit Converter  http://www.knovel.com/knovel2/Toc.jsp?BookID=800 http://www.knovel.com/knovel2/Toc.jsp?BookID=800

25. Bibliography Other property data information web sites  ThermoDex ThermoDex  LSU: Chemical & physical properties LSU: Chemical & physical properties  Landolt Bornstein Indices Landolt Bornstein Indices  ASU: Index to physical, chemical and other property data ASU: Index to physical, chemical and other property data  Chemical information sources wiki Chemical information sources wiki  Introduction to physical properties Introduction to physical properties

26. Bibliography Other property data web sites  Web Elements http://www.webelements.com/  MatWeb http://www.matweb.com/  TOXNET http://toxnet.nlm.nih.gov/  NIST Chemistry Webbook http://webbook.nist.gov/  ChemFinder http://www.chemfinder.com/  NCBI’s Entrez http://www.ncbi.nlm.nih.gov/gquery/gquery.fcgi?itool=toolbar