Estimation of physical properties by COSMO method

Estimation of physical properties based on molecular charge distribution

Physical property prediction by COSMO-RS[1] and COSMO-SAC[2] is widely used as a prediction method for various physical properties of molecular systems. COSMO method computes the σ profile of the charge-distribution around a molecule based on the electronic-state computation, and discusses the free-energy and activity of the condensed system based on the σ profile.

In J-OCTA, the σ profile can be calculated by the software IF with Gaussian and can be used for predicting various physical properties. High-throughput calculations can also be used to screen materials using high-speed σ profile calculations with machine learning models. [3]

Fig. 1 shows the charge distribution and σ profile of acetone molecule. Fig. 2 shows the predicted water-octanol partition coefficient Kow using the σ profile. It can be confirmed that it agrees well with the experimental value [2].

We will continue to expand the scope of application of COSMO method to estimate physical properties.

• References
• 1. A. Klamt, J. Phys. Chem. 1995, 99, 7, 2224 (https://doi.org/10.1021/j100007a062)
• 2. S.-T. Lin and S. I. Sandler, Ind. Eng. Chem. Res., 2002, 41, 899 (https://doi.org/10.1021/ie001047w)
• 3. D. O. Abranches et al., JCTC, 2023, 19, 9318 ( https://doi.org/10.1021/acs.jctc.3c01003)

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