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:	N6529
	Name:	acetaminophen, 1-butyl-3-methylimidazolium hexafluorophosphate
	Description:	acetaminophen [MBIm]+[PF6]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C8H15N2.C8H9NO2.F6P/c1-3-4-5-10-7-6-9(2)8-10;1-6(10)9-7-2-4-8(11)5-3-7;1-7(2,3,4,5)6/h6-8H,3-5H2,1-2H3;2-5,11H,1H3,(H,9,10);/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
10.726	experimental value
7.617388470424323	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
10.59169	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)