The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship.
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Summary
The aqueous solubility of liquids and solids, as log S(W), has been correlated with an amended solvation equation that incorporates a term in Sigma alpha(2)(H) x Sigma beta( 2)(H), where the latter are the hydrogen bond acidity and basicity of the solutes, respectively.
- Type
- article
- Published
- 1999-09-01
- Cited by
- 294
- References
- 71
- OpenAlex
- https://openalex.org/W2080242559
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:40527693
Keywords
Solubility, Solvation, Chemistry, Polarizability, Molar solubility
References
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- Solubilities of organic compounds : a compilation of quantitative solubility data from the periodical literature
- Environmental Organic Chemistry
- The hydrophobic effect. 2. Relative importance of the hydrophobic effect on the solubility of hydrophobes and pharmaceuticals in H-bonded solvents.
- Study of retention in reversed-phase liquid chromatography using linear solvation energy relationships. I. The stationary phase
- Linear solvation energy relationships. 41. Important differences between aqueous solubility relationships for aliphatic and aromatic solutes
- Structure-driven retention model for solvent selection and optimization in reversed-phase thin-layer chromatography
- Hydrogen bonding. 39. The partition of solutes between water and various alcohols
- Hydrogen bonding. Part 34. The factors that influence the solubility of gases and vapours in water at 298 K, and a new method for its determination
- Polyethylene-coated silica and zirconia stationary phases in view of quantitative structure-retention relationships
- Determination of solute lipophilicity, as log P(octanol) and log P(alkane) using poly(styrene–divinylbenzene) and immobilised artificial membrane stationary phases in reversed-phase high-performance liquid chromatography
- Hydrogen bonding. Part 40. Factors that influence the distribution of solutes between water and sodium dodecylsulfate micelles
- The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography
- Calculation of water solubility of organic compounds with UNIFAC-derived parameters.
- Linear free energy relationship analysis of microemulsion electrokinetic chromatographic determination of lipophilicity
- Group contribution methods to estimate water solubility of organic chemicals
- Solvatochromic analysis of di-n-butyl ether/water partition coefficients as compared to other solvent systems
- Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation
- HYDROGEN BONDING. 42. CHARACTERIZATION OF REVERSED‐PHASE HIGH‐PERFORMANCE LIQUID CHROMATOGRAPHIC C18 STATIONARY PHASES
- Correlation of Octanol/Water Solubility Ratios and Partition Coefficients
Cited by
- Solvation descriptors for N-nitrosodialkylamines; calculation of some of their properties of environmental significance.
- Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules
- Recent progress in the computational prediction of aqueous solubility and absorption
- The chemical interpretation and practice of linear solvation energy relationships in chromatography.
- Thermodynamic Study of the Solubility of Benzocaine in some Organic and Aqueous Solvents
- MICRONEEDLE-ASSISTED TRANSDERMAL DELIVERY OF NALTREXONE SPECIES: IN VITRO PERMEATION AND IN VIVO PHARMACOKINETIC STUDIES
- Experimental and Computational Predictions of Drug Solubility in Human Gastrointestinal Fluids
- Physicochemical profile of nimesulide. Exploring the interplay of lipophilicity, solubility and ionization.
- Development of Lead Compounds as Fusion Inhibitors for Dengue Virus
- Determination of Molecular Descriptors for Illegal Drugs by Gc-fid Using Abraham Solvation Model
- (i)chromatographic Methods For Solute Descriptor Determinations (ii)ruthenium Substrate-Catalyzed Growth Of Nickel Nitride Thin Films By Atomic Layer Deposition
- Ions in Water and Biophysical Implications: From Chaos to Cosmos
- Solubility and modeling acid-base properties of adrenaline in NaCl aqueous solutions at different ionic strengths and temperatures.
- Mechanistic approach to predicting the sorption characteristics of pharmaceuticals
- Novel approaches for the prediction of intrinsic solubility and octanol/water partition coefficient
- Experimental and Computational Screening Models for Prediction of Aqueous Drug Solubility
- Temperature Dependence of Solubility for Ibuprofen in Some Organic and Aqueous Solvents
- Predicting oral absorption and bioavailability.
- Absorption and Drug Development: Solubility, Permeability, and Charge State
- Review of the cosolvency models for predicting solubility of drugs in water-cosolvent mixtures.
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