Correlation of liquid chromatographic retention times with molecular structures of coal liquid components
The retention times of the components of a distillable coal liquid (bp ca. 200-500 /sup 0/C), separated by reversed-phase liquid chromatography (RPLC) using a C18 column, can be estimated based on a multiple linear regression correlation with 11 simple molecular structure descriptors. A stepwise methanol/water gradient was employed. The coal liquid components include alkylated and unalkylated aromatics, hydroaromatics and other naphthenoaromatics, heterocyclics, and phenols. A correlation retention times of the 0.989 was obtained. The predicted and observed retention times of the 153 components and groups of isomers differ by an average of 2.6 min in a 138-min RPLC separation. Improved accuracy (+/-2.0 min average) was obtained for a set of 37 model coal liquid compounds.
- Research Organization:
- Consolidation Coal Co., Library, PA
- DOE Contract Number:
- AC05-79ET14503; AC22-84PC70018
- OSTI ID:
- 5755357
- Journal Information:
- Anal. Chem.; (United States), Journal Name: Anal. Chem.; (United States) Vol. 59:21; ISSN ANCHA
- Country of Publication:
- United States
- Language:
- English
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010600* -- Coal
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400105 -- Separation Procedures
CHROMATOGRAPHY
COAL LIQUIDS
CORRELATIONS
DATA
ELUTRIATION
EXPERIMENTAL DATA
FLUIDS
INFORMATION
LIQUID COLUMN CHROMATOGRAPHY
LIQUIDS
MOLECULAR STRUCTURE
NUMERICAL DATA
SEPARATION PROCESSES
TIME DEPENDENCE