Solubility and molecular surface

Hydrogen Bonding 1 Hydrogen Bonding 2 Molecular Surfaces and Solubility Quantitative Structure-Activity Relationships in Drug Design Quantitative Structure-Property Relationships (QSPR). 

Continuum Solvation Hydrophobic Effect Molecular Surfaces and Solubility Monte Carlo Simulations for Complex Fluids Monte Carlo Simulations for Liquids. 

Continuum Solvation COSMO and COSMO-RS Free Energy Changes in Solution Hydrophobic Effect Molecular Surface and Volume Molecular Surfaces and Solubility Monte Carlo Simulations for Liquids Scaled Particle Theory Self-consistent Reaction Field Methods Solvation Modeling. 

Graph Theory in Chemistry Molecular Surfaces and Solubility Neural Networks in Chemistry Partial Least Squares Projections to Latent Structures (PLS) in Chemistry Quantitative Structure-Activity Relationships in Drug Design Quantitative Structure-Property Relationships (QSPR) Shape Analysis Structural Similarity Measures for Database Searching Topological Methods in Chemical Structure and Bonding,... 

Investigators have tried in the past to develop a comprehensive model that both is predictive and does not require experimental data to assign binary interaction parameters. Politzer et al. related solubility in CO2 to the total variance of the electrostatic potential on the molecular surface and the molecular volume (53,54). Solubility was found to vary inversely with the... 

A number of early studies correlated the surface area of a molecule with solubility and with the free eneigy of transfer from either the pure hydrocarbon or a hydrocarbon solution to water. Here the surface area is defined by the locus of points traced out by the center of a (solvent) sphere, rolling over the surface of the molecule. This is the accessible surface (see Figure 3 of Molecular Surface and Volume). The accessible surface is a natural generalization of the collision diameter idea as it relates to spherical molecules. The packing of spherical molecular models around CPK models was first tried, and while the number of model water molecules packed around hydrocarbon molecules correlated with solubility, a natural step was to consider a continuous surface through the centers of the waters, which is the accessible surface. For the sake of simplicity, waters are taken to be spherical otherwise, the accessible surface would be unnecessarily complicated. This was more reproducible and could be more easily computerized than the packing of molecules. 

A number of properties can be computed from various chemical descriptors. These include physical properties, such as surface area, volume, molecular weight, ovality, and moments of inertia. Chemical properties available include boiling point, melting point, critical variables, Henry s law constant, heat capacity, log P, refractivity, and solubility. 

Purely aromatic ketones generally do not give satisfactory results pinacols and resinous products often predominate. The reduction of ketonic compounds of high molecular weight and very slight solubility is facilitated by the addition of a solvent, such as ethanol, acetic acid or dioxan, which is miscible with aqueous hydrochloric acid. With some carbonyl compounds, notably keto acids, poor yields are obtained even in the presence of ethanol, etc., and the difficulty has been ascribed to the formation of insoluble polymolecular reduction products, which coat the surface of the zinc. The adffition of a hydrocarbon solvent, such as toluene, is beneficial because it keeps most of the material out of contact with the zinc and the reduction occurs in the aqueous layer at such high dilution that polymolecular reactions are largdy inhibited (see Section IV,143). 

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