C471 Problem Set 6: Analytical and Physical Chemistry

Department of Chemistry

Fall 2004
Revised: 3 November 2004 OK TO PRINT OUT NOW
Due: 17 November 2004

Your name:

Remember that everyone in the class will be doing the same problem set. Please put the printed volumes in the proper places on the shelves when you are finished with them.

1. Use the Cambridge Structural Database in the Chemistry Library for this question. The Cambridge Structural Database is loaded on computers #5-9 in the public areas. You`ll find it under Programs --> Departmentally Sponsored --> Chem --> CCDC --> Conquest --> Conquest 1.6.

Do a structure search for the following compound:

View the first compound with the 3D Visualiser, right click anywhere in the viewing area, and choose Packing --> 1 unit cell. Rotate the image about all three axes.

[1] How many compounds (separate entries) did you find in the CSD?

[2] What does the unit cell mean in crystallography?

[3] What is the Molecular Formula of the first compound?

[4] What is the Name of the compound?

[5] What color are the crystals for this compound?

2. Search the Analytical WebBase ( to find articles that show how to determine isatin in urine and blood plasma.

[6] Print out the list of references and hand it in.

3. Search the Encyclopedia of Spectroscopy and Spectrometry to find an article on Time of Flight Mass Spectrometers. (NB: If the online version doesn't work, use the printed copy in the Chemistry Library.)

[7] Print out the Web page that lists Related Topics for this article and hand it in.


[7] How many pages are in the encyclopedia article on this topic?

Find two patents that deal with a time-of-flight mass spectrometer and were applied for by IU chemists David E. Clemmer and James P. Reilly.

[8] What are the patent numbers for these inventions?

4. Find the FT-IR spectrum of CF3COOH.

[9] List the title of the work in which you found it as well as the table number(s) or page number(s) where the spectrum was located.

[10] What is the name of this compound in the book where you found the spectrum?

[11] List the Chemical Abstracts Index Name and Registry Number for the substance.

5. Use the CRC Handbook of Chemistry and Physics (printed or Web version) and find the compound you found in the previous question.

[12] In what substances is this compound soluble?

The Beilstein Reference for the compound is 4-02-00-00458

In the Beilstein CrossFire database, the number above is referred to as the Beilstein Reference number. It is used to group together in the printed Beilstein those compounds that are considered to be similar according to the Beilstein classification scheme. Search Beilstein using that number.

[13] How many compounds did you find?

[14] Obtain a printout in the SHORT VIEW format of the first four hits.

6. Use the NIST Chemistry WebBook to find the mass spectrum of the compound in question 4.

[15] Obtain a printout of the spectrum and the associated identification data of the substance.

7. Find glycerol in both Lange's and the CRC Handbook. Use the latest editions of these handbooks on reserve in the Chemistry Library. You may also use the CRC Handbook on the Web.

[16] What is the melting point of the substance?

8. [17] Use the Dictionary of Organic Compounds to find the name of the compound represented by the number 56-81-5.

[18] What is its melting point?

9. Find the melting point of 1,2,3-Propanetriol in Beilstein (printed or database).

[19] What range of values or ranges (highest and lowest values did you find?

10. Find the compounds in the Beilstein CrossFire database that have structure keyword "stereo compound" and molecular formula C29H36O8 and melting points in the range 258-271 Celsius. You should have only two answers.

[20] Look at each record and write down the Beilstein Registry Numbers and the range of melting points (highest and lowest values) found for each compound.