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:	N3016
	Name:	2-butanone, n,n,n',n'-tetramethyl-n,n'-diisopropyl-1,9-nonanediaminium bis(trifluoromethylsulfonyl)imide
	Description:	2-butanone [C1,9(M2iPAm)2]+[(Tf)2N]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C19H44N2.C4H8O.C2F6NO4S2/c1-18(2)20(5,6)16-14-12-10-9-11-13-15-17-21(7,8)19(3)4;1-3-4(2)5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h18-19H,9-17H2,1-8H3;3H2,1-2H3;/q+2;;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
2.705	experimental value
2.883102380405306	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.113505063214324	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)