About the Common Compound Library...

Initially, the Library will provide easy access to chemical synonyms, molecular weights, structures, equilibrium constants, thermodynamic properties, and common uses, with properties presented in a variety of common units. Structure information includes flat structural formulas, ball and stick models, electron density/electric potential maps, and Chime "live" structures that can be rotated and queried for bond lengths, bond angles, and torsion angles.

The Library is still under construction. More compounds are always being added (mostly based on user requests). The library is being integrated with Graphpad to allow chemical property plotting for matched compound categories and series. Calculators are being added to allow estimation of some properties under varying conditions (e. g. densities at varying temperatures). New tutorials under construction elsewhere on the site will draw on data from the library to provide more variety in problems, exercises, and quizzes.

Sources

The information in the library was compiled from and cross-checked across the following references and data collections. When conflicting data was found the first reference in each category was selected as the most authoritative source. The library will be updated as more recent and more authoritative data becomes available over time.

Atomic weights and isotopic abundances

• "Atomic Weights of the Elements 1995", Pure Appl. Chem., 68, 2339-2359 (1996); 69, 2471-2473 (1997). URL: http://www.chem.qmw.ac.uk/iupac/AtWt/.

Boiling points and melting points

• D. Woodard, R. Stuart, The Vermont SIRI MSDS Collection. URL: http://siri.uvm.edu/msds/.

Chemical synonyms

• D. Woodard, R. Stuart, The Vermont SIRI MSDS Collection. URL: http://siri.uvm.edu/msds/.
• O. Seely, Chemical Synonyms. URL: http://chemistry.csudh.edu/oliver/chemdata/chemsyn.htm.
• O. Seely, Synonyms of Minerals. URL: http://chemistry.csudh.edu/oliver/chemdata/chemsyn.htm.

Chime 3D structures

You'll need MDL Information System's Chime plugin for Netscape and Internet Explorer to view 3D molecular structures in the library. Download it from MDLI.

The molecular model can be moved, rotated or scaled in place using your mouse.

Most structures were computed using Wavefunction Inc.'s SPARTAN PC Pro 6.0.0 program, using the perturbative Becke-Perdew density functional model with a basis set that includes p basis functions on hydrogen atoms and d functions on heavy atoms. The model generally gives bond lengths that agree with experiment to within a few hundredths of an Angstrom unit.

The calculations don't give good equilibrium bond lengths for hypervalent molecules. In these cases experimental bond lengths were used.

Density and specific gravity

• D. Woodard, R. Stuart, The Vermont SIRI MSDS Collection. URL: http://siri.uvm.edu/msds/.

Electron affinities

• T. Moeller, Inorganic Chemistry, New York:Wiley 1982, pp. 81-84.

Electron density/potential maps

The molecular electron density/electric potential maps were computed using Wavefunction Inc.'s SPARTAN PC Pro 6.0.0, using the perturbative Becke-Perdew density functional model with a "full polarization" basis set that includes p basis functions on hydrogen atoms and d functions on heavy atoms.

Element discovery

• The Chemistry of the Elements, H. Nechamkin, McGraw-Hill (1968).

Electronic configurations

• Electronic configurations of the elements, NIST Atomic Physics Division, National Institute of Standards Technology, 1996. http://physics.nist.gov/PhysRefData/DFTdata/configuration.html (
• C. E. Moore, Ionization Potentials and Ionization Limits Derived from the Analyses of Optical Spectra, National Standards Reference Data Series, National Bureau of Standards, 34 (Sept. 1970).

Heat of fusion

• Selected Values of Chemical Thermodynamic Properties of the National Bureau of Standards, F. D. Rossini et. al., American Petroleum Institute, Project 44, Carnegie Institute of Technology.

Heat of formation, Gibbs free energy of formation, third law entropy, constant pressure heat capacity

Standard state thermodynamic values are at 1 bar.

• CODATA Key Values for Thermodynamics, J. D. Cox, D. D. Wagman, and V. A. Medvedev, Hemisphere Publishing Corp., New York, 1989. URL: http://www.codata.org/codata/databases/key1.html
• NBS Technical Notes 270-3, 270-4, 250-5, 270-7, D. D. Wagman, R. H. Schumm, S. Bailey, W. H. Evans, and V.B. Parker, National Bureau of Standards (1968, 1969).
• Selected Values of Chemical Thermodynamic Properties (NBS Circular 500), F. D. Rossini et. al., National Bureau of Standards, 1952.

Ionization energy

• "Ionization potentials of atoms and atomic ions", in the CRC Handbook of Chemistry and Physics D. R. Lide (Ed.), CRC Press, 1992.

Origin of element names

• The American Heritage Dictionary of the English Language, 3rd ed., Houghton Mifflin (1996).

Acid dissociation constants and basic hydrolysis constants

• G. Wulfsberg, Principles of Descriptive Inorganic Chemistry, Brooks-Cole (1987).
• Stability Constants of Metal-Ion Complexes, Special Pub. 25, The Chemical Society, London (1971).
• Stability Constants of Metal-Ion Complexes, Special Pub. 17, The Chemical Society, London (1964).

Solubility product

• L. F. Hamilton, S. G. Simpson, Calculations of Analytical Chemistry, McGraw-Hill, 1960, p. 316.

Copyright © 1997-2010 by Fred Senese
Comments & questions to fsenese@frostburg.edu
Last Revised 02/23/18.URL: http://antoine.frostburg.edu/chem/senese/101/compounds/about-library.shtml