Development of an Infinite Dilution Activity Coefficient Prediction Model for Organic Solutes in Ionic Liquids with Modified Partial Equalization Orbital Electronegativity Method Derived Descriptors

Hyeon Nae Jeon, Hyun Kil Shin, Sungbo Hwang, Kyoung Tai No

Research output: Contribution to journalArticlepeer-review

Abstract

The objective of this study was to develop a robust prediction model for the infinite dilution activity coefficients (γ∞) of organic molecules in diverse ionic liquid (IL) solvents. Electrostatic, hydrogen bond, polarizability, molecular structure, and temperature terms were used in model development. A feed-forward model based on artificial neural networks was developed with 34,754 experimental activity coefficients, a combination of 195 IL solvents (88 cations and 38 anions), and 147 organic solutes at a temperature range of 298 to 408 K. The root mean squared error (RMSE) of the training set and test set was 0.219 and 0.235, respectively. The R2 of the training set and the test set was 0.984 and 0.981, respectively. The applicability domain was determined through a Williams plot, which implied that water and halogenated compounds were outside of the applicability domain. The robustness test shows that the developed model is robust. The web server supports using the developed prediction model and is freely available at https://preadmet.bmdrc.kr/activitycoefficient_mainpage/prediction/.

Original languageEnglish
Pages (from-to)15361-15373
Number of pages13
JournalACS Omega
Volume6
Issue number23
DOIs
Publication statusPublished - 2021 Jun 15

Bibliographical note

Funding Information:
This research was financially supported by the Ministry of Trade, Industry, and Energy (MOTIE), Korea, under the “Infrastructure Support Program for Industry Innovation”(reference number P0014714) supervised by the Korea Institute for Advancement of Technology (KIAT).

Publisher Copyright:
© 2021 The Authors. Published by American Chemical Society.

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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