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:	N5281
	Name:	1,4-dioxane, 1-​butyl-​1-​methylmorpholinium tricyanomethanide
	Description:	1,4-dioxane [BMMorp]+[C(CN)3]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C9H20NO.C4N3.C4H8O2/c1-3-4-5-10(2)6-8-11-9-7-10;5-1-4(2-6)3-7;1-2-6-4-3-5-1/h3-9H2,1-2H3;;1-4H2/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.537270328699441	experimental value
3.069695004799684	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.192319531867399	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)