James S. Chickos
Professor Chickos has been a member of the UM-St. Louis faculty since 1969. He received his undergraduate degree from the State University of New York-Buffalo, and his Ph.D. from Cornell University. He was an NIH Postdoctoral Fellow at Princeton University and the University of Wisconsin.
Phone: (314) 516-5377
Fax: (314) 516-5342
Personal Web site
All scientific endeavors are dependent on the availability of reliable thermodynamic and physical property data. These data form the foundations on which our current understanding of the physical world is based. The measurement and collection of such data are a fundamental scientific task, common to all who practice the discipline.
We have had an interest in developing simple algorithms to model some of these physical properties. The purpose for doing so is to provide data in the absence of experiment and to provide a basis for the selection of a particular measurement in the presence of two or more discordant values. In addition, the process of distilling these physical data using these algorithms can sometimes produce parameters that can be used to evaluate molecular properties that cannot be measured directly.
Simple models have been developed to estimate condensed phase properties such as vaporization enthalpies, heat capacities, fusion entropies and enthalpies, vapor pressures and sublimation enthalpies of small molecules. Recently, the parameters generated by these algorithms have also been used in estimating fusion enthalpies of polymers and conformational entropy changes in globular proteins.
The development of models to mimic physical properties requires extensive databases and a constant updating of these databases. As a result, we have developed a collaborative interaction with the National Institutes of Standards and Technology in Washington DC in which physical property data flow freely in both directions. We currently supply NIST with sublimation enthalpies of organic compounds.
Coupled with our interest to develop models for such properties is the need to obtain experimental data. A variety of physical properties are measured in our research laboratories that include measurements of vaporization, sublimation and fusion enthalpies. We are also examining new simpler methods of making these measurements. One such process recently developed, correlation gas chromatography, affords the vaporization enthalpy of a solid or liquids at 298 K by simply using retention time measurements of knowns and unknowns.
"The enthalpy of formation of a methionine revisited," M. R. Roux, R. Notario, M. Segura, J. S. Chickos and J. F. Liebman, J. Phys. Org. Chem. 2012, (ahead of print)
"Thermophysical Study of 2-Thiobarbituric Acids by Differential Scanning Calorimetry," M. R. Roux, R. Notario, M. Segura and J. S. Chickos, J. Chem. Eng. Data 2012, 57, 249
"Thermophysical Study of Several a- and b-Amino Acid Derivatives by Differential Scanning Calorimetry," M. R. Roux, R. Notario, M. Segura, R. Guzman-Mejia, E. Juaristi and J. S. Chickos; J. Chem. Eng. Data. 2011, 56, 3807.
"Knowledge of a Molecule: An Experimental and theoretical Study of the Strcuture and Enthanlpy of Formation of Tetrahydro-2H-1,3-oxazine-2-thione," M. V. Roux, M. Temprado, P. Jimenez, R. Notario, A. R. Parameswar, A. V.; Demchenko, J. S. Chickos, C. A. Deakyne and J. F. Liebman, J. Chem. Eng. Data. 2011, 56, 4725.
"The Vaporization enthalpies of 2- and 4-(N,N-Dimethylamino)pyridine, 1,5-Diazabicyclo[4.3.0]non-5-ene, 1,5-Diazabicyclo[5.4.0]undec-7-ene, Imidazo[1,2-a]pyridine and 1,2,4-Triazolo[1,5-a]pyrimidine by Correlation Gas Chromatography," D. Lipkind, N. P. Rath, J. S. Chickos, V. A. Pozdeev and S. P. Verevkin, J. Phys. Chem. B 2011, 115, 8785.
"An examination of the thermodynamic fusion, vaporization and sublimation of several parabens by correlation gas chromatography", P. Umnahanant and J. S. Chickos, J. Pharmaceut. Sci. 2011, 100, 1847.
"The joining of measurement and prediction: the enthalpy of formation of 1,4-cubanedicarboxylic", M. V. Roux, G. Martin-Valcarcel, R. Notario, S. Kini, J. S. Chickos and j. F. Liebman, J. Chem. Eng. Data., 2011, 56 1220
"Thermophysical study of several barbituric acid derivatives by differential scanning calorimetry (DSC)," M. Temprado, M. V. Roux, F. Ros, R. Notario, M. Segura and J. S. Chickos, J. Chem. Eng. Data., 2011, 56. 263
"Experimental and Theoretical Study of the Structures and Enthalpies of Formation of 3H-1,3-Benzoxazole-2-thione, 3H-1,3-Benzothiazole-2-thione, and Their Tautomers", M. V. Roux, M. Temprado, P. Jimenez, C. Foces-Foces, R. Notario, A. R. Parameswar, A. V.; Demchenko, J. S. Chickos, C. A. Deakyne and J. F. Liebman, J. Phys. Chem. A, 2010, 114, 6336
Study of the Anomalous Thermochemical Behavior of 1,2-Diazines by Correlation-Gas Chromatography, D. Lipkind, J. S. Chickos and J. F. Liebman, J. Chem. Eng. Data 2010, 55, 1628.
Sublimation Vapor Pressures as Evaluated by Correlation-Gas Chromatography, J. S. Chickos, J. Chem. Eng. Data 2010, 55, 1558.
Paradigms and paradoxes: properties of ideal gases for large and small species, J. S. Chickos and J. F. Liebman, Struct. Chem. 2009, 20, 1077.
Total phase change entropies and enthalpies. An update on fusion enthalpies and their estimation, J. S. and W. E. Acree, Thermochimica Acta, 2009, 495, 5
"Experimental and Theoretical Study of the Structures and Enthalpies of Formation of the Synthetic Reagents 1,3-Thiazolidine-2-thione and 1,3-Oxazolidine-2-thione", M. V. Roux, M. Temprado, P. Jimenez, C. Foces-Foces, R. Notario, A. R. Parameswar, A. V. Demchenko, J. S. Chickos, C. A. Deakyne, A. K. Ludden and J. F. Liebman, J. Phys. Chem. A 2009, 113, 10772.
"An examination of the vaporization enthalpies and vapor pressures of pyrazine, pyrimidine, pyridazine, and 1,3,5-triazine" D. Lipkind and J. S. Chickos, Structural Chem. 2009, 20, 49
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