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:	N4876
	Name:	2-propanol, 1-hexyl-3-methylimidazolium nitrate
	Description:	2-propanol [HMIm]+[NO3]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C10H19N2.C3H8O.NO3/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-3(2)4;2-1(3)4/h8-10H,3-7H2,1-2H3;3-4H,1-2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.377	experimental value
2.820945998551398	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.460282537816347	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)