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:	N3712
	Name:	acetonitrile, hexyl(dimethyl)isopropylammonium bis(trifluoromethylsulfonyl)imide
	Description:	acetonitrile [HM2iPAm]+[(Tf)2N]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C11H26N.C2F6NO4S2.C2H3N/c1-6-7-8-9-10-12(4,5)11(2)3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2-3/h11H,6-10H2,1-5H3;;1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
2.942	experimental value
3.131557236192283	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
2.98985609122925	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)