Prediction of gas chromatographic retention data for hydrocarbons from naphthas

Journal Article · Sun Feb 28 23:00:00 EST 1993 · Analytical Chemistry (Washington); (United States)

DOI:https://doi.org/10.1021/ac00053a016· OSTI ID:6016293

Woloszyn, T F; Jurs, P C ^[1]

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1. Pennsylvania State Univ., University Park (United States)

Regression equations that model the gas chromatographic retention behavior of hydrocarbons found in complex petrochemical mixtures were developed for two different stationary phases, SE-30 and Carbowax 20M. The models had relative standard errors in the range 1--2%. This quantitative structure-retention relationship (QSRR) study focused on a relatively heterogeneous data set and resulted in the generation of several statistical models that related Kovats' retention index with descriptors that encode molecular structure. Also investigated was the addition of boiling point as a physicochemical descriptor. These models bore a significant improvement over the models containing only structural descriptors, with R values of 0.996. 27 refs., 4 figs., 8 tabs.

• OSTI ID: 6016293
• Journal Information: Analytical Chemistry (Washington); (United States), Journal Name: Analytical Chemistry (Washington); (United States) Vol. 65:5; ISSN 0003-2700; ISSN ANCHAM
• Country of Publication: United States
• Language: English

Related Subjects

02 PETROLEUM
023000* -- Petroleum-- Properties & Composition
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400105 -- Separation Procedures
AROMATICS
CATALYTIC CRACKING
CHEMICAL REACTIONS
CHROMATOGRAPHY
CRACKING
DATA
DECOMPOSITION
DISTILLATES
EXPERIMENTAL DATA
GAS CHROMATOGRAPHY
HYDROCARBONS
INFORMATION
MATHEMATICS
NAPHTHA
NUMERICAL DATA
ORGANIC COMPOUNDS
PYROLYSIS
REGRESSION ANALYSIS
SEPARATION PROCESSES
STATISTICS
THERMOCHEMICAL PROCESSES