Record Display for the EPA National Library Catalog


Main Title Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure.
Author Hilal, S. H. ; Carreira, L. A. ; Karickhoff, S. W. ; Melton, C. M. ;
CORP Author Georgia Univ., Athens.;Environmental Research Lab., Athens, GA. Office of Research and Development.
Publisher cFeb 94
Year Published 1994
Report Number EPA-R-819053; EPA/600/J-94/480;
Stock Number PB95-136842
Additional Subjects Molecular structure ; Organic compounds ; Computerized simulation ; Pollution ; Reprints ; Chemical reactivity ; Physical properties ; Activity coefficients ; Vapor pressure ; Chemical properties ; Mathematical models ; Gas chromatography ; Henry's law ; Quality assurance ; Interlaboratory comparisons ; SPARC computer program ; Kovats retention index ; Liquid chromatography
Library Call Number Additional Info Location Last
NTIS  PB95-136842 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 14p
A new type of computer program called SPARC (SPARC Performs Automated Reasoning in Chemistry) was developed to predict chemical reactivity parameters and physical properties of organic molecules from their molecular structures based on fundamental chemical structure theory. SPARC's physical models for vapor pressure and activity coefficient were used to calculate the Henry's constant, which can be related to the Kovats retention index. The Kovats indices for a wide range of compounds at any temperature on a squalane liquid phase were calculated. The Root Mean Square deviation error was found to be less than seven Kovats units, a value that is close to interlaboratory error.