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:	N4401
	Name:	1,4-dioxane, 1-allyl-3-methylimidazolium dicyanamide
	Description:	1,4-dioxane [AllMIm]+[N(CN)2]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C7H11N2.C4H8O2.C2N3/c1-3-4-9-6-5-8(2)7-9;1-2-6-4-3-5-1;3-1-5-2-4/h3,5-7H,1,4H2,2H3;1-4H2;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.187	experimental value
2.886185575079921	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.385189831306651	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)