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:	N5836
	Name:	1-butanol, n-butyl-n-methylpyrrolidinium tricyanomethanide
	Description:	1-butanol [BMPyrr]+[C(CN)3]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C9H20N.C4N3.C4H10O/c1-3-4-7-10(2)8-5-6-9-10;5-1-4(2-6)3-7;1-2-3-4-5/h3-9H2,1-2H3;;5H,2-4H2,1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.843949507086831	experimental value
3.480094052674627	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.924344438296166	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)