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:	N4326
	Name:	acetonitrile, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
	Description:	acetonitrile [MBIm]+[Tf2N]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C8H15N2.C2F6NO4S2.C2H3N/c1-3-4-5-10-7-6-9(2)8-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2-3/h6-8H,3-5H2,1-2H3;;1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.164	experimental value
2.94341714479064	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.152403458483059	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)