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:	N2786
	Name:	ethanol, n-cyclohexylmethyl-n-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide
	Description:	ethanol [ChxMPyrr]+[Tf2N]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C12H24N.C2F6NO4S2.C2H6O/c1-13(9-5-6-10-13)11-12-7-3-2-4-8-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2-3/h12H,2-11H2,1H3;;3H,2H2,1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
2.612	experimental value
3.00176927409555	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
2.637425864665434	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)