Estimation of diffusivities in polar and nonpolar systems

Calculates the diffusion coefficients of a solute in polar (except water) and nonpolar (except supercritical carbon dioxide) using the Machine Learning model proposed in Aniceto et al., 2021.

K
cP
g mol-1
bar
g mol-1
K
cm2 s-1
You can download the software with this calculator for offline use.
Download Github

Notes:

This tool estimates the binary diffusivity of a solute in polar (except water) and nonpolar (except supercritical carbon dioxide) solvents. It uses Machine Learning models trained with over 2500 experimental data points from over 150 systems. For more information, check the paper below.

For calculations where the solvent is supercritical carbon dioxide use this calculator.

Citing

If you use this calculator for a scientific publication, please cite:

J.P.S. Aniceto, B. Zêzere, C.M. Silva. Predictive Models for the Binary Diffusion Coefficient at Infinite Dilution in Polar and Nonpolar Fluids, Materials 14 (2021) 542.