Analyze solvent effects with adjustable electrostatic and nonpolar parameters. Test scenarios across many liquids quickly. Turn chemistry assumptions into clearer solvation estimates today easily.
Enter solute and solvent descriptors below. Results appear above this form after submission.
These are illustrative screening values for the same hypothetical solute across different liquids.
| Solvent | Dielectric Constant | Refractive Index | Assumed H-Bond Strength | Estimated ΔGsolv (kcal/mol) |
|---|---|---|---|---|
| Water | 78.4 | 1.333 | 1.20 | -43.82 |
| Methanol | 32.7 | 1.329 | 1.05 | -40.76 |
| Acetonitrile | 35.7 | 1.344 | 0.70 | -39.33 |
| Toluene | 2.38 | 1.497 | 0.20 | -18.61 |
Total empirical solvation energy
ΔG_total = ΔG_born + ΔG_dipole + ΔG_cavity + ΔG_dispersion + ΔG_hbond + ΔG_thermal
Born electrostatic term
ΔG_born = -166.03 × (q² / r) × (1 - 1 / ε)
This estimates ionic stabilization using charge, radius, and dielectric screening.
Dipole reaction term
ΔG_dipole = -0.60 × (μ² / r³) × ((ε - 1) / (2ε + 1))
This captures stabilization from permanent dipole interaction with the reaction field.
Cavity term
Surface Area = 4πr² × shape factor
ΔG_cavity = cavity coefficient × surface area
Positive values make cavity formation energetically costly.
Dispersion term
Dispersion Factor = (n² - 1) / (n² + 2)
ΔG_dispersion = -dispersion coefficient × polarizability × dispersion factor
This introduces attractive nonpolar stabilization using optical solvent response.
Hydrogen-bond and thermal terms
ΔG_hbond = -hbond strength × (donor sites + acceptor sites) × scaling
ΔG_thermal = -0.001987 × T × ln(ε) × thermal scale
These provide adjustable empirical corrections for screening workflows.
This is an advanced screening estimator inspired by continuum solvent ideas. It is useful for relative comparison, but not a replacement for PCM, COSMO, SMD, or explicit-solvent simulations.
It estimates an empirical continuum-style solvation free energy by combining electrostatic, cavity, dispersion, hydrogen-bond, and thermal terms into one screening value.
No. It is a practical screening calculator. Full PCM, COSMO, or SMD workflows include more rigorous parameterization and electronic structure details.
Creating a cavity inside a solvent generally costs energy. That penalty appears as a positive contribution unless other stabilizing terms outweigh it.
The Born electrostatic term depends on charge squared. Even modest charges can cause large stabilization when the dielectric constant is high.
Refractive index affects the dispersion factor. Higher optical response can strengthen attractive dispersion stabilization in this empirical model.
Use donor and acceptor counts that reflect the likely interaction sites of the solute. Then tune the hydrogen-bond strength to match your calibration set.
Yes. Keep solute inputs fixed and change solvent properties such as dielectric constant, refractive index, and hydrogen-bond strength for relative screening.
A more negative solvation free energy indicates stronger predicted stabilization of the solute in the chosen solvent environment.
Important Note: All the Calculators listed in this site are for educational purpose only and we do not guarentee the accuracy of results. Please do consult with other sources as well.