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:	N5466
	Name:	nitroethane, 1-butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
	Description:	nitroethane [BM2Im]+[(Tf)2N]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C9H17N2.C2F6NO4S2.C2H5NO2/c1-4-5-6-11-8-7-10(3)9(11)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2-3(4)5/h7-8H,4-6H2,1-3H3;;2H2,1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.632	experimental value
3.802029347632972	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.635110420444392	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)