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Table 2

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.

  Extractant

  TBP MOEHA DEHBA DEHiBA DEHDMBA
1-octanol −0.3268 −0.3261 −0.3922 −0.3265 −0.1135
1,3-dimethylbenzene −0.0840 −0.1106 −0.1356 −0.1307 −0.1216
2,2,4-trimethylpentane 0.2761 0.1267 0.0503 0.0579 0.0336
2,2,4,6,6-pentamethylheptane 0.4010 0.2147 0.1234 0.1375 0.1063
dodecane 0.5273 0.2915 0.1827 0.1990 0.1603

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