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: | N6456 | |
|---|---|---|
| Name: | naphthalene, n-butyl-n-methylpyrrolidinium triflate | |
| Description: | naphthalene [BMPyrr]+[Trif]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H8.C9H20N.CHF3O3S/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-4-7-10(2)8-5-6-9-10;2-1(3,4)8(5,6)7/h1-8H;3-9H2,1-2H3;(H,5,6,7)/q;+1;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 5.410292719960921 |
experimental value |
| 5.138798267896318 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 5.596233529338061 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |