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:	N4026
	Name:	butanal, decyl(trimethyl)ammonium bis(trifluoromethylsulfonyl)imide
	Description:	butanal [DM3Am]+[(Tf)2N]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C13H30N.C4H8O.C2F6NO4S2/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-3-4-5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-13H2,1-4H3;4H,2-3H2,1H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.051	experimental value
3.065628302899044	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
2.837477201929179	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)