Data Science
Mechanical / Viscosity / Viscoelasticity
Small molecule penetration / diffusion / adsorption
Optical / Electrical / Magnetic
Interface / Phase Separation / Particle Dispersion
Molecular structure / Affinity / Solubility
Other Properties
Materials Science

Estimation of Property Values Using QSPR

Using Quantitative Structure-Property Relationships (QSPR), we can estimate the physical property values of the polymer material from the monomer molecular structure.

The implementation of QSPR in J-OCTA contains nine types of atoms (H, C, N, O, F, Si, S, Cl, and Br). The physical property values can be evaluated from any polymer structure that is composed of these atom types. This function uses the Bicerano method [1] to statistically analyze the correlations between the polymer material physical properties and the index created from the molecular structure. This produces a regression formula that is used to make the estimations.

The QSPR estimated values are compared with the experimental data values [1,2] below for five different types of polymers. All comparisons show good correlations between the estimated values and experimental data values. For a list of physical properties that can be estimated, please click here.

Page Top

This website uses cookies to improve functionality and performance. If you continue browsing the site, you are giving implied consent to the use of cookies on this website. If you want to know more or refuse consent, read our Cookie Policy.