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:	N6347
	Name:	butanoic acid, 1-decyl-3-methylimidazolium tetracyanoborate
	Description:	butanoic acid [MDIm]+[B(CN)4]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C14H27N2.C4BN4.C4H8O2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;6-1-5(2-7,3-8)4-9;1-2-3-4(5)6/h12-14H,3-11H2,1-2H3;;2-3H2,1H3,(H,5,6)/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
4.908	experimental value
4.248145787834593	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
4.642451123366068	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)