An extended COSMO-SAC method for the prediction of carboxylic acid solubility
- Authors
- Kang, Sung Shin; Lee, Jonghwi; Kang, Jeong Won
- Issue Date
- Oct-2020
- Publisher
- Elsevier B.V.
- Keywords
- Carboxylic acid; COSMO-SAC; Solid-liquid equilibrium; Solubility prediction
- Citation
- Fluid Phase Equilibria, v.521
- Journal Title
- Fluid Phase Equilibria
- Volume
- 521
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/43580
- DOI
- 10.1016/j.fluid.2020.112673
- ISSN
- 0378-3812
1879-0224
- Abstract
- The COSMO-SAC model provides a convenient method for predicting the phase behavior of components with minimal information about molecules using quantum-mechanical principles. During the past few years, several researchers tried to improve the prediction capability with modifications to hydrogen bonding terms and other methods of calculation. In this contribution, we focused on carboxylic acid groups, which may exhibit different hydrogen-bond behavior as compared with alcohols. The calculation scheme in COSMO-SAC (2017 version) was slightly modified to encompass a hydrogen-bond term specifc to carboxylic acid groups. The parameters for the extended COSMO-SAC model were fitted using 559 data points. The characteristics of the extended model were investigated for the prediction capability of binary solubility, ternary solubility, and vapor-liquid equilibrium data. The results show that the extension correctly predicts the phase behavior of mixtures containing carboxylic acids. © 2020
- Files in This Item
- There are no files associated with this item.
- Appears in
Collections - College of Engineering > School of Chemical Engineering and Material Science > 1. Journal Articles
![qrcode](https://api.qrserver.com/v1/create-qr-code/?size=55x55&data=https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/43580)
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.