There is a remarkable wealth of thermodynamic information in freely accessible databases, the LSER database being classical example. The LSER, or Abraham solvation parameter model, very successful predictive tool variety applications (bio)chemical and environmental sector. model associated are rich on intermolecular interactions, which, if extracted properly, would be particularly useful variou...

Aqueous solubility of a drug/drug candidate is essential data in drug discovery, and an in silico method for predicting the aqueous solubility of drug candidates provides a valuable tool to speed up the process of drug discovery and development. This paper describes a simple quantitative structure property relationship (QSPR) model for predicting the aqueous solubility of drugs which is validat...

The rates of tautomerization of 2-nitrocyclohexanone (2-NCH) have been measured spectrophotometrically at 25.0 +/- 0.1 degrees C in several organic aprotic solvents and their binary mixtures. In cyclohexane the reaction is effectively catalyzed by bases and inhibited by acids while the so-called "spontaneous reaction" appears essentially due to autocatalysis. Apparent second order rate constant...

−Two kinds of ionic liquid, 1-Hexyl-3-methylimidazolium tetrafluoroborate ([Hmim][BF4]) and 1-Methyl-3octylimidazolium tetrafluoroborate ([Omim][BF4]), were used as additives in the linear solvation energy relationships (LSERs) model to investigate the fundamental chemical interactions governing the retention of nine aromatic compounds in acetonitrile/water mobile phases on a C18 column. The ef...

A computational method was developed which relates the empirical linear solvation energy relationship (LSER) solute polarity parameter, S (formerly denoted ), to two more fundamental quantities: a polarizability term and a computed solvent-accessible-surface electrostatic term. Electrostatics computations were conducted explicitly or with dielectric field polarizable continuum models (PCM, SCIP...

The retention properties of eight alkyl, aromatic, and fluorinated reversed-phase high-performance liquid chromatography bonded phases were characterized through the use of linear solvation energy relationships (LSERs). The stationary phases were investigated in a series of methanol/water mobile phases. LSER results show that solute molecular size and hydrogen bond acceptor basicity under all c...

ABSTRACT The solvatochromic behaviour of two ketonic derivatives of benzodiazepine namely 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione (Clobazam®) and 5,(2-chlorophenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one (Clonazepam®) were analysed in some selected solvents of different polarities using UV-Visible spectroscopy and DFT computational techniques. The solute-solvent interacti...

The effect of hydrocarbon chain length on chemical selectivity in micellar electrokinetic chromatography (MEKC) was investigated using polymeric sulfated surfactants: poly-(sodium 7-octenyl sulfate), poly(sodium 8-nonenyl sulfate), poly(sodium 9-decenyl sulfate), and poly(sodium 10-undecenyl sulfate). Linear solvation energy relationships (LSERs) and free energy of transfer studies were conduct...

A. Keshav, K. L. Wasewar, S. Chand, and H. Uslu a Department of Chemical Engineering, National Institute of Technology (NIT), Raipur Chhattisgarh-492010 India Department of Chemical Engineering, Visvesvaraya National Institute of Technology (VNIT), Nagpur 440011 India Department of Chemical Engineering, Indian Institute of Technology (IIT) Roorkee, Uttarakhand 247667 India d Beykent University,...