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: | N5631 | |
|---|---|---|
| Name: | 1,2-dimethylbenzene, 1,3,4,6,7,8-hexahydro-1-methyl-2h-pyrimido[1,2-a]pyrimidine bis(pentafluoroethylsulfonyl)imide | |
| Description: | 1,2-dimethylbenzene [MTBDH]+[BETI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H16N3.C8H10.C4F10NO4S2/c1-10-5-3-7-11-6-2-4-9-8(10)11;1-7-5-3-4-6-8(7)2;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h9H,2-7H2,1H3;3-6H,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.718386839938152 |
experimental value |
| 3.594134300755524 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.806877750569435 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |