Toots, K. M.; Sild, S.; Leis, J.; Acree, W. E.; Maran, U. A multicomponent QSPR approach to describe and predict gas-ionic liquid distribution of organic solutes using machine learning. J. Mol. Liq. 2025, 436, 128184.
Compound
| ID: | N3833 | |
|---|---|---|
| Name: | acetonitrile, n-octyl-n-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide | |
| Description: | acetonitrile [C8MPyrr]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C13H28N.C2F6NO4S2.C2H3N/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2-3/h3-13H2,1-2H3;;1H3/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.98 |
experimental value |
| 3.144317907725346 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.003685363743082 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |