title: Mosaic increments for predicting the gas chromatographic retention data of the chlorobenzenes.
abstract: The chlorinated organic compounds are very important from the point of view of the chemical industry and environmental protection, and therefore the gas chromatographic analysis of these compounds is very interesting for analytical chemists. In this paper we studied the relationship between the molecular structure and gas chromatographic retention on several stationary phases having different polarity and at several temperatures of benzene and 12 chlorobenzene compounds as model compounds. A coding system involving primary (mosaic increments) and secondary (bond increments)calculation methods was developed. The retention indices of benzene and the chlorobenzenes calculated on HP-5 at 120 degrees C shows a better performance of the mosaic increments (average absolute deviation delta of 1.7 retention index units) compared with the bond increments (delta = 11.7 retention index units). Retention factors, k, calculated with mosaic increments for chlorobenzenes on SPB-1 and WAX-10, at 140 degrees C, yield average relative errors of epsilon = 0.9 and 3.5%, respectively. Therefore, the presented paper provides a new possibility for precalculation of the retention data.
authors.affiliation: Instituto de Quimica Fisica Rocasolano, C.S.I.C. Department of Structure and Molecular Dynamics. C. Serrano 119, 28006 Madrid, Spain. santius@iqfr.csic.es
authors.forename: J M
authors.initials: JM
authors.lastname: Santiuste
authors.forename: J
authors.initials: J
authors.lastname: Harangi
authors.forename: J M
authors.initials: JM
authors.lastname: Takács
mesh_terms: D002722:Chlorobenzenes / Q000032:analysis*; D002849:Chromatography, Gas / Q000379:methods*
chemical_list: D002722:Chlorobenzenes; C031294:chlorobenzene