Journal ArticleDOI
Solubility predictions for crystalline nonelectrolyte solutes dissolved in organic solvents based upon the Abraham general solvation model
TLDR
In this paper, the Abraham general solvation model was used to predict the saturation solubility of crystalline nonelectrolyte solutes in organic solvents and derived equations take the form of log (CS/CW) = c +...Abstract:
The Abraham general solvation model is used to predict the saturation solubility of crystalline nonelectrolyte solutes in organic solvents. The derived equations take the form of log (CS/CW) = c + ...read more
Citations
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Journal ArticleDOI
Practical Aspects of Free-Energy Calculations: A Review.
TL;DR: Six different areas of application are reviewed and the relative importance of the three main components of a free-energy calculation are discussed to provide the reader with an organigram and to make nonexperts aware of the many pitfalls present in free energy calculations.
Journal ArticleDOI
Prediction of solubility of drugs and other compounds in organic solvents
Michael H. Abraham,Robert E. Smith,Robert E. Smith,Ron Luchtefeld,Aaron J. Boorem,Rensheng Luo,William E. Acree +6 more
TL;DR: A procedure for the prediction of solubilities of drugs and other compounds in a wide range of solvents, based on the Abraham solvation equations, which is especially useful for very hydrophobic compounds such as cholesteryl acetate and cholesterol.
Journal ArticleDOI
Solubility Modeling with a Nonrandom Two-Liquid Segment Activity Coefficient Model
Chau-Chyun Chen,Yuhua Song +1 more
TL;DR: In this article, a segment contribution activity coefficient model is proposed for fast, qualitative estimation of the solubilities of organic nonelectrolytes in common solvents, based on the polymer non-random two-liquid model.
Journal ArticleDOI
Solubility predictions for crystalline polycyclic aromatic hydrocarbons (PAHs) dissolved in organic solvents based upon the Abraham general solvation model
TL;DR: In this paper, the Abraham general solvation model is used to predict the saturation solubility of crystalline non-electrolyte solutes in organic solvents, including pyrene, acenaphthene and fluoranthene.
Journal ArticleDOI
Estimating the in situ sediment-porewater distribution of PAHs and chlorinated aromatic hydrocarbons in anthropogenic impacted sediments.
TL;DR: It is underpins that the only way to accurately obtain accurate porewater concentrations is to measure them directly, and not infer them from sediment concentrations, and is recommended for general, regional-scale modeling purposes.
References
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Journal ArticleDOI
Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes
Book
Handbook of environmental data on organic chemicals
TL;DR: In this paper, the authors present a hierarchy of chemicals used in Experimental Work with Polluting Substances or in Environmental Surveys, as well as a discussion of Biological Effects Tests.
Journal ArticleDOI
Hydrogen bonding. 32. An analysis of water-octanol and water-alkane partitioning and the Δlog p parameter of seiler
TL;DR: A general linear solvation energy equation has been used to analyze published partition coefficients in the systems water-octanol, water-hexadecane), water-alkane, and water-cyclohexane and shows that solute hydrogen-bond basicity, dipolarity/polarizability and size are significant factors that influence the delta log P parameter.
Journal ArticleDOI
Hydrogen bonding. 31. Construction of a scale of solute effective or summation hydrogen‐bond basicity
TL;DR: In this article, the β scale of solute hydrogen-bond basicity, formulated from 1:1 hydrogenbond complexation constants in tetrachloromethane, has been used to set up a scale of effective or summation hydrogen-base basicity appropriate for the situation in which a solute is surrounded by solvent molecules.