ESTIMATION OF GAS-LIQUID-CHROMATOGRAPHIC RETENTION TIMES FROM MOLECULAR-STRUCTURE

A new type of a 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 7 Kovats units, a value that is close to interlaboratory experimental error.