Abstract
Model correlation of solubilities of task-specific ligands in supercritical carbon dioxide medium (SC-CO2) plays an important role in development of green separation methods for recovery of metal ions. In the present study, a new semi-empirical model was proposed to predict the solubility of ligands in SC-CO2 medium and is a modified version of existing Chrastil model. The correlation ability of new model was compared with existing density-based models (Chrastil, Adachi–Lu, del Valle–Aguilera, Sparks, Sung–Shim, Mendez-Santiago–Teja, and Bartle). New model evaluation studies were carried out using reported solubility data of 31 metal ion-specific ligands. The prediction ability of new model was compared using different objective functions, coefficient of determination (R2), absolute average relative deviation (AARD), and Akaike information criteria. The proposed model is accurate for correlating the solubility of ligands with a global AARD of 8.47%. The model was found to be most suitable for predicting the solubility of organophosphorus ligands with a mean AARD of 4.67%. Therefore, the proposed model can be employed for successful prediction of solubility of ligands in SC-CO2 medium.
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Abbreviations
- AARD:
-
Absolute average relative deviation (%)
- AIC:
-
Akaike information criteria
- AICC :
-
Corrected Akaike information criteria
- EoS:
-
Equation of state
- ESS:
-
Error sum of square
- MW :
-
Molecular weight
- P :
-
Pressure (P)
- P C :
-
Critical pressure (MPa)
- R 2 :
-
Coefficient of determination
- RSME:
-
Root mean square error
- S :
-
Solubility of the solute (kg m−3)
- SC-CO2 :
-
Supercritical carbon dioxide
- SCF:
-
Supercritical fluid
- SFE:
-
Supercritical fluid extraction
- T :
-
Temperature (K)
- T C :
-
Critical temperature (K)
- y 2 :
-
Mole fraction of solute solubility (mol mol−1)
- ρ :
-
Density (kg m−3)
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Subashree, K., Shruti Krishna, R., Pitchaiah, K.C. et al. A new semi-empirical model for correlation of solubility of ligands in supercritical carbon dioxide. Chem. Pap. 78, 3525–3544 (2024). https://doi.org/10.1007/s11696-024-03326-4
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DOI: https://doi.org/10.1007/s11696-024-03326-4