Fragment-topological Descriptors for QSPR Estimation of Normal Boiling Temperature of Organic Oxygen Compounds

• Autorzy: Kozioł J.
• Języki publikacji: EN

Abstrakty

EN

The new QSPR correlation equation was developed for the estimation of the boiling points of three families of oxygen containing aliphatic compounds. This equation includes contributions depending on the total number of carbon atoms forming a molecule and the fragment term represented as an explicit function of some basic topological charateristics of the molecular structure. The original mathematical form for description of non-linear contribution is suggested. A three-parameter correlation with the squared correlation coefficient r2 = 0.9991 gives excellent predictions for 116 oxygenated compounds, with mean square deviation s = 2.09 K and mean error of plus or minus 1.66 K. All the parameters in volved in these equations can be obtained solely from the chemical structure.

Słowa kluczowe

EN

alcohols; ethers; aldehydes; ketones; normal boiling points; QSPR

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 12
• Strony: 2225--2238
• Opis fizyczny: Bibliogr. 25 poz., rys.

Twórcy

autor

Kozioł J.

• Department of Physical Chemistry, Rzeszów University of Technology, 6 Powstańców Warszawy Ave., 35-041 Rzeszów, Po land Tel. [phone], fax: [phone],

Bibliografia

• 1.            Zefirov N.S. and Palyulin V.A., J. Chem. Inf. Comput. Sci., 42, 1112 (2002).
• 2.            Ivanova A.A., Palyulin V.A., Zefirov A.N. and Zefirov N.S., Russ. J. Org. Chem., 40, 644 (2004).
• 3.            Clark M., J. Chem. Inf. Comput. Sci., 45, 30 (2005).
• 4.            Minailiuc O.M., Katona G., Diudea M.V., Strunje M., Graovac A. and Gutman I., Croat. Chem. Acta, 71, 473 (1998).
• 5.            Diudea M.V., Jantschi L. and Pejov L., Leonardo Electronic Journal of Practices and Technologies, 1, 1 (2002).
• 6.            Ren B., J. Chem. Inf. Comput. Sci., 42, 858 (2002).
• 7.            Ren B., J Comput. Aided Mol. Des., 17, 607 (2003).
• 8.            Winkler D.A., Burden RR. and Watkins A.J.R., Quant. Struct.-Act. Relat., 17, 14 (1998).
• 9.            Free S.M. (Jr) and Wilson J.W, J. Med. Chem., 7, 395 (1964).
• 10.          Koziol J., Polish J. Chem., 83, 2173 (2009).
• 11.          Beilsteins Handbuch der Organischen Chemie, Vierte Auflage, Springer-Verlag, Berlin, 1958.
• 12.          NIST Chemistry WebBook available at: http://webbook.nist.gov/chemistry/
• 13.          Lide D.R. (Ed.), CRC Handbook of Chemistry and Physics on CD, v. 2004.
• 14.          TableCurve 3D v. 3.01, 2001, Systat Software Inc., San Jose, California, USA.
• 15.          Devillers J. (Ed.), Genetic Algorithms in Molecular Modeling, Academic Press, London, 1996.
• 16.          Martinez A.M., GOAL 2.0, http://www.geocities.com/geneticoptimization
• 17.          Nannoolal Y., Rarey L, Ramjugernath D. and Cordes W., Fluid Phase Equilib., 226, 45 (2004).
• 18.          Joback K.G. and Reid R.C., Chem. Eng. Commun., 57, 233 (1987).
• 19.          Stein S.E. and Brown R.L., J. Chem. Inf. Comput. Sci., 34, 581 (1994).
• 20.          Constantinou L. and Gani R., AIChE J., 40, 1697 (1994).
• 21.          Marrero-Morejon J. and Pardillo-Fontdevilla E., AIChEJ., 45, 615 (1999).
• 22.          Cordes W. and Rarey L, Fluid Phase Equilib., 201, 409 (2002).
• 23.          Ericksen D., Wilding W.V., Oscarson J.L. and Rowley R.L., J. Chem. Eng. Data, 47, 1293 (2002).
• 24.          Ren B., J. Chem. Inf. Comput. Sci., 43, 161 (2003).
• 25.          Ponce Y.M., Molecules, 8, 687 (2003).