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:	N3921
	Name:	2-methyl-1-propanol, 1-(2-hydroxyethyl)-3-methylimidazolium hexafluorophosphate
	Description:	2-methyl-1-propanol [EtOHMIM]+[PF6]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C6H11N2O.C4H10O.F6P/c1-7-2-3-8(6-7)4-5-9;1-4(2)3-5;1-7(2,3,4,5)6/h2-3,6,9H,4-5H2,1H3;4-5H,3H2,1-2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.013	experimental value
2.869640036937199	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.149879625838516	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)