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:	N5331
	Name:	3-pentanone, 1-butyl-3-methylimidazolium 4,​5-​dicyano-​2-​(trifluoromethyl)​imidazolide
	Description:	3-pentanone [BMIm]+[TDI]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C8H15N2.C6F3N4.C5H10O/c1-3-4-5-10-7-6-9(2)8-10;7-6(8,9)5-12-3(1-10)4(2-11)13-5;1-3-5(6)4-2/h6-8H,3-5H2,1-2H3;;3-4H2,1-2H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.565	experimental value
2.924233361309732	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.527528624490974	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)