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:	N4414
	Name:	1-iodobutane, n-butyl-n-methylpyrrolidinium tetracyanoborate
	Description:	1-iodobutane [BMPyrr]+[B(CN)4]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C9H20N.C4BN4.C4H9I/c1-3-4-7-10(2)8-5-6-9-10;6-1-5(2-7,3-8)4-9;1-2-3-4-5/h3-9H2,1-2H3;;2-4H2,1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.191167241420017	experimental value
1.971032576428453	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
3.090578164795264	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)