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:	N3256
	Name:	dodecane, cyanomethyl(dimethyl)isopropylammonium bis(trifluoromethylsulfonyl)imide
	Description:	dodecane [CNMeM2iPAm]+[(Tf)2N]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C12H26.C7H15N2.C2F6NO4S2/c1-3-5-7-9-11-12-10-8-6-4-2;1-7(2)9(3,4)6-5-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-12H2,1-2H3;7H,6H2,1-4H3;/q;+1;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
2.781	experimental value
3.215627769562592	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
2.90396559147634	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)