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: | N2580 | |
|---|---|---|
| Name: | 1-heptyne, 1,3,4,6,7,8-hexahydro-1-methyl-2h-pyrimido[1,2-a]pyrimidine bis(pentafluoroethylsulfonyl)imide | |
| Description: | 1-heptyne [MTBDH]+[BETI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H16N3.C7H12.C4F10NO4S2/c1-10-5-3-7-11-6-2-4-9-8(10)11;1-3-5-7-6-4-2;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;1H,4-7H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.530203567060969 |
experimental value |
| 2.500581862045357 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.573298348154299 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |