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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.


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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