You are here:
ESTIMATION OF GAS-LIQUID CHROMATOGRAPHIC RETENTION TIMES FROM MOLECULAR STRUCTURE
Citation:
Hilal, S.H., L. Carreira, S. Karickhoff, AND C. Melton. ESTIMATION OF GAS-LIQUID CHROMATOGRAPHIC RETENTION TIMES FROM MOLECULAR STRUCTURE. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/J-94/480.
Description:
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. PARC's physical models for vapor pressure ana activity coefficient were used to calculate the Henry's constant, which can be related to the Kovats retention index. he Kovats indices for a wide range of compounds at any temperature on a squalane liquid phase were calculated. he Root Mean Square deviation error was found to be less than 7 Kovats units, a value that is close to interlaboratory error.