Fiehnlab in Nature journal feature
Boiling Points (Physical Chemistry)
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| Title |
QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPS FOR PREDICTION OF BOILING POINT, VAPOR PRESSURE, AND MELTING POINT Dearden, John C. |
| Source | Environmental Toxicology and Chemistry 2003 22: 1696-1709 |
| DOI | dx.doi.org/10.1897/01-363 |
| Short Review |
This is a comprehensive review covering all of the important QSPR methods for the calculation of bioling points (bp). The method table contains more than 70 different methods, including group contribution methods and methods using toplogical, physicochemical and quantum chemical descriptors. The Joback and Reid method and especially the Stein and Brown method which is also mentioned in the text was developed with a very large training set of 4,426 compounds resulting in an average absolute error of 15.58 degree. Other sets usually contain between 15 and 300 datasets for development of the new method. |
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| DOI | doi:10.1016/j.jmr.2004.11.028 |
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| DOI | doi:10.1002/mrc.1517 |
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Last modified 2007-05-23 06:28 PM
