New molecular structure based models for estimation of the CO₂ solubility in different choline chloride-based deep eutectic solvents (DESs).

ABSTRACT: In this study, CO₂ solubility in different choline chloride-based deep eutectic solvents (DESs) has been investigated using the Quantitative Structure-Property Relationship (QSPR). In this regard, the effect of different structures of the hydrogen bond donor (HBD) in choline chloride (ChCl) based deep eutectic solvents (DESs) has been studied in different temperatures and different molar ratios of ChCl as hydrogen bond acceptor (HBA) to HBD. 12 different datasets with 390 data on the CO₂ solubility were chosen from the literature for the model development. Eight predictive models, which contain the pressure and one structural descriptor, have been developed at the fixed temperature (i.e. 293, 303, 313, or 323 K), and the constant molar ratio of ChCl to HBD equal to 1:

SUBMITTER: Dehkordi F 

PROVIDER: S-EPMC10213022 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature