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: | N4731 | |
|---|---|---|
| Name: | thiophene, 1,2,3-tris(diethylamino)cyclopropenylium dicyanamide | |
| Description: | thiophene [TDC]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H30N3.C4H4S.C2N3/c1-7-16(8-2)13-14(17(9-3)10-4)15(13)18(11-5)12-6;1-2-4-5-3-1;3-1-5-2-4/h7-12H2,1-6H3;1-4H;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.320835939464275 |
experimental value |
| 2.832638494937324 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.029521088585768 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |