[Studies on quantitative chromatographic retention-structure relationships]

Z Y Dai; W H Chen; H Zhou; H Y Yang

[Studies on quantitative chromatographic retention-structure relationships]

Se Pu. 2000 Mar;18(2):125-7.

[Article in Chinese]

Authors

Z Y Dai¹, W H Chen, H Zhou, H Y Yang

Affiliation

¹ Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China.

PMID: 12541586

Abstract

Using quantum and molecular mechanics methods, 48 structural descriptors of alkylbenzene compounds such as atomic partial charge, dipole moment, molecular area, molecular volume etc. were calculated. GFA regression methods were applied to build a quantitative chromatographic retention-structure relationships equation. The equation have good fitness and strong predictivity. Principle structural factors that effect chromatographic retention of alkylbenzenes were discussed.

Publication types

English Abstract

MeSH terms

Alkylation
Benzene Derivatives / analysis
Benzene Derivatives / chemistry*
Chromatography
Forecasting
Models, Chemical
Molecular Structure
Structure-Activity Relationship

Substances

Benzene Derivatives