| 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
|
| Holdings |
| Library |
Call Number |
Additional Info |
Location |
Last
Modified |
Checkout
Status |
| NTIS |
PB95-136842 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
| Collation |
14p |
| Abstract |
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. |
