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 |
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.