COSMO-RS predicted infinite dilution partition coefficients of a diluent molecule i between a pure extractant and a pure diluent phase. All calculations were performed on the BP-TZVPD-FINE level at a temperature of 25 °C with 7 conformers for TBP, 8 conformers for MOEHA, 9 conformers for DEHBA, 4 conformers for DEHiBA and 11 conformers for DEHDMBA. In order to calculate the thermodynamic partitioning, the volume fraction of both phases was set to unity.
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