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:	N4420
	Name:	acetonitrile, 1-​butyl-​1-​methylmorpholinium tricyanomethanide
	Description:	acetonitrile [BMMorp]+[C(CN)3]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C9H20NO.C4N3.C2H3N/c1-3-4-5-10(2)6-8-11-9-7-10;5-1-4(2-6)3-7;1-2-3/h3-9H2,1-2H3;;1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.192546853422056	experimental value
2.984982846539294	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
3.160430376516101	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)