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:	N4427
	Name:	2-pentanone, 1-butyl-3-methylimidazolium octylsulfate
	Description:	2-pentanone [MBIm]+[OtSO4]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C8H15N2.C8H18O4S.C5H10O/c1-3-4-5-10-7-6-9(2)8-10;1-2-3-4-5-6-7-8-12-13(9,10)11;1-3-4-5(2)6/h6-8H,3-5H2,1-2H3;2-8H2,1H3,(H,9,10,11);3-4H2,1-2H3/q+1;;/p-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.196	experimental value
3.264143748261175	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
3.22058532386232	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)