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Chemical Equilibria: Systematic Approach to Equilibrium Calculations

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...

Chemical and Solubility Equilibria

Chemical and Solubility Equilibria

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, the Gibbs energy change must be...

Molecular Models

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

The Small x Assumption

The Small x Assumption

If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration. This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...

Chemical Shift: Internal References and Solvent Effects

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...

Calculating Equilibrium Concentrations

Calculating Equilibrium Concentrations

Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
A more...

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Related Experiment Video

Updated: Jun 8, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Chembench: a cheminformatics workbench.

Theo Walker¹, Christopher M Grulke, Diane Pozefsky

¹Division of Medicinal Chemistry and Natural Products, Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, USA.

Bioinformatics (Oxford, England)

|October 5, 2010

Summary

This summary is machine-generated.

Chembench is a new, free online tool that helps researchers analyze chemical data and build predictive models. This cheminformatics portal aids in drug discovery and chemical safety assessments by prioritizing compound selection.

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Area of Science:

Cheminformatics
Computational Chemistry
Drug Discovery

Background:

Advances in cheminformatics are often limited by the availability of free tools.
A new, publicly accessible cheminformatics portal named Chembench has been developed.
Chembench addresses the need for accessible tools in analyzing experimental chemical structure-activity data.

Purpose of the Study:

To introduce Chembench, a comprehensive online portal for cheminformatics analysis.
To provide tools for data visualization and the development of predictive models.
To facilitate virtual screening for drug discovery and chemical safety assessments.

Main Methods:

Chembench offers a range of data visualization tools.
It incorporates a workflow for creating and validating Quantitative Structure-Activity Relationship (QSAR) models.
The portal enables virtual screening of chemical libraries.

Main Results:

Chembench provides a unified platform for structure-activity relationship analysis.
It supports the rigorous development and validation of predictive QSAR models.
The portal facilitates efficient virtual screening to identify priority compounds.

Conclusions:

Chembench is a valuable, freely available resource for the cheminformatics community.
The portal enhances drug discovery and chemical safety assessment workflows.
Chembench promotes wider access to advanced cheminformatics tools and methodologies.