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Related Concept Videos

Solubility03:00

Solubility

22.8K
Solution, Solubility, and Solubility Equilibrium
A solution is a homogeneous mixture composed of a solvent, the major component, and a solute, the minor component. The physical state of a solution—solid, liquid, or gas—is typically the same as that of the solvent. Solute concentrations are often described with qualitative terms such as dilute (of relatively low concentration) and concentrated (of relatively high concentration).
In a solution, the solute particles (molecules,...
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Solubility Equilibria03:07

Solubility Equilibria

60.7K
Solubility equilibria are established when the dissolution and precipitation of a solute species occur at equal rates. These equilibria underlie many natural and technological processes, ranging from tooth decay to water purification. An understanding of the factors affecting compound solubility is, therefore, essential to the effective management of these processes. This section applies previously introduced equilibrium concepts and tools to systems involving dissolution and precipitation.
The...
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Solubility Equilibria: Overview01:09

Solubility Equilibria: Overview

1.8K
When a substance such as sodium chloride is added to water, it dissolves, forming an aqueous solution. The extent of dissolution is called solubility. The process of dissolution can exist in equilibrium, just like other chemical processes. Solubility equilibria are also called precipitation equilibria because the process of solubility can be reversible. The reverse of the solubility process is called precipitation.
Solubility is important in biological and environmental processes. A notable...
1.8K
Solubility of Ionic Compounds02:55

Solubility of Ionic Compounds

71.4K
Solubility is the measure of the maximum amount of solute that can be dissolved in a given quantity of solvent at a given temperature and pressure. Solubility is usually measured in molarity (M) or moles per liter (mol/L). A compound is termed soluble if it dissolves in water.
71.4K
Physical Properties Affecting Solubility02:19

Physical Properties Affecting Solubility

27.9K
Solutions of Gases in Liquids
As for any solution, the solubility of a gas in a liquid is affected by the attractive intermolecular forces between solute and solvent species. Unlike solid and liquid solutes, however, there is no solute-solute intermolecular attraction to overcome when a gaseous solute dissolves in a liquid solvent since the atoms or molecules comprising a gas are far separated and experience negligible interactions. Consequently, solute-solvent interactions are the sole...
27.9K
Chemical and Solubility Equilibria02:21

Chemical and Solubility Equilibria

5.2K
The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if  ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place,...
5.2K

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A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy
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Prediction of 1-octanol solubilities using data from the Open Notebook Science Challenge.

Michael A Buonaiuto1, Andrew S I D Lang1

  • 1Department of Computing and Mathematics, Oral Roberts University, 7777 S. Lewis Avenue, Tulsa, OK 74171 USA.

Chemistry Central Journal
|October 6, 2015
PubMed
Summary
This summary is machine-generated.

A new random forest model predicts 1-octanol solubility directly from chemical structure, overcoming limitations of existing linear models. This approach enhances predictions for applications in pharmacology and environmental chemistry.

Keywords:
1-Octanol solubilityModelingOpen notebook science

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Area of Science:

  • Computational Chemistry
  • Cheminformatics
  • Predictive Modeling

Background:

  • 1-Octanol solubility is crucial in pharmacology and environmental chemistry.
  • Existing models are often linear and require melting point or aqueous solubility data.
  • There is a need for models that predict 1-octanol solubility directly from chemical structure.

Purpose of the Study:

  • To develop a novel model for predicting 1-octanol solubility.
  • To overcome the limitations of current linear models.
  • To enable direct prediction of 1-octanol solubility from molecular structure.

Main Methods:

  • Development of a random forest model.
  • Utilized CDK (Chemistry Development Kit) molecular descriptors.
  • Model trained and validated using established cheminformatics techniques.

Main Results:

  • Achieved an out-of-bag R-squared value of 0.66.
  • Obtained an out-of-bag mean squared error of 0.34.
  • The model demonstrates reasonable accuracy in predicting 1-octanol solubility.

Conclusions:

  • The random forest model accurately predicts 1-octanol solubility directly from structure.
  • The model is accessible as a Shiny application for general use.
  • Developed under Open Notebook Science principles for transparency and reproducibility.