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:	N436
	Name:	hexane, n-butyl-n-methylpyrrolidinium bis(fluorosulfonyl)imide
	Description:	hexane [BMPyrr]+[FSI]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C9H20N.C6H14.F2NO4S2/c1-3-4-7-10(2)8-5-6-9-10;1-3-5-6-4-2;1-8(4,5)3-9(2,6)7/h3-9H2,1-2H3;3-6H2,1-2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
1.218453240248416	experimental value
1.155541478277142	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
1.254058262462639	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)