title: Simulating phenol high-performance liquid chromatography retention times as the pH changes. Mobile phase pH versus buffer pH.
abstract: The HPLC retention times of several substituted phenols have been measured and simulated using Advanced Chemistry Development's LC simulator, using 50% acetonitrile (ACN) as the mobile phase. For alkyl- and nitro-substituted phenols, the quality of the simulation improves when pH of the mobile phase is estimated and used in the simulation. Simply using the pH of the buffer gives simulation results that are not as close to the actual retention times. However, the opposite is the case for halogenated phenols. The pK(a) values in 50% ACN for some of these phenols have also been determined, which tend to be one unit higher than the aqueous pK(a) values reported in the literature.
authors.affiliation: Department of Chemistry, Lakehead University, Thunder Bay, Ont., Canada.
authors.forename: Jon K
authors.initials: JK
authors.lastname: Törnblom
authors.forename: Taylor F W
authors.initials: TF
authors.lastname: Bureyko
authors.forename: Craig D
authors.initials: CD
authors.lastname: MacKinnon
mesh_terms: D000097:Acetonitriles / Q000737:chemistry; D002021:Buffers; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D003198:Computer Simulation; D006863:Hydrogen-Ion Concentration; D010636:Phenols / Q000302:isolation & purification*
chemical_list: D000097:Acetonitriles; D002021:Buffers; D010636:Phenols; C032159:acetonitrile