Biomaterial Database

Calculation of retention indices by molecular topology. Chlorinated benzenes. 1985

A Sabljić

A comparative study was undertaken to test the ability of several different topological indices to predict the retention indices of chlorinated benzenes on polar and non-polar stationary phases using both correlation coefficients and correctly predicted elution sequences as criteria of fit. The test was performed on three topological indices: connectivity indices, Wiener numbers, and Balaban indices. The regression analyses showed that the molecular connectivity model predicted the retention indices of chlorinated benzenes more successfully than either Wiener numbers or Balaban indices. The results also demonstrated that the major structural property controlling chromatographic behavior was the size of the chlorinated benzene. In addition, the use of the new non-empirical heteroatom parameterization scheme in the calculation of Wiener numbers and Balaban indices was successfully tested for the first time.

UI	MeSH Term	Description	Entries
D008968	Molecular Conformation	The characteristic three-dimensional shape of a molecule.	Molecular Configuration,3D Molecular Structure,Configuration, Molecular,Molecular Structure, Three Dimensional,Three Dimensional Molecular Structure,3D Molecular Structures,Configurations, Molecular,Conformation, Molecular,Conformations, Molecular,Molecular Configurations,Molecular Conformations,Molecular Structure, 3D,Molecular Structures, 3D,Structure, 3D Molecular,Structures, 3D Molecular
D002627	Chemistry, Physical	The study of CHEMICAL PHENOMENA and processes in terms of the underlying PHYSICAL PHENOMENA and processes.	Physical Chemistry,Chemistries, Physical,Physical Chemistries
D002722	Chlorobenzenes	Aromatic organic compounds with the chemical formula C6H5Cln.
D002845	Chromatography	Techniques used to separate mixtures of substances based on differences in the relative affinities of the substances for mobile and stationary phases. A mobile phase (fluid or gas) passes through a column containing a stationary phase of porous solid or liquid coated on a solid support. Usage is both analytical for small amounts and preparative for bulk amounts.	Chromatographies
D055598	Chemical Phenomena	The composition, structure, conformation, and properties of atoms and molecules, and their reaction and interaction processes.	Chemical Concepts,Chemical Processes,Physical Chemistry Concepts,Physical Chemistry Processes,Physicochemical Concepts,Physicochemical Phenomena,Physicochemical Processes,Chemical Phenomenon,Chemical Process,Physical Chemistry Phenomena,Physical Chemistry Process,Physicochemical Phenomenon,Physicochemical Process,Chemical Concept,Chemistry Process, Physical,Chemistry Processes, Physical,Concept, Chemical,Concept, Physical Chemistry,Concept, Physicochemical,Concepts, Chemical,Concepts, Physical Chemistry,Concepts, Physicochemical,Phenomena, Chemical,Phenomena, Physical Chemistry,Phenomena, Physicochemical,Phenomenon, Chemical,Phenomenon, Physicochemical,Physical Chemistry Concept,Physicochemical Concept,Process, Chemical,Process, Physical Chemistry,Process, Physicochemical,Processes, Chemical,Processes, Physical Chemistry,Processes, Physicochemical