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:	N5666
	Name:	1-butanol, 1-hexyl-3-methylimidazolium tetracyanoborate
	Description:	1-butanol [MHIm]+[B(CN)4]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C10H19N2.C4BN4.C4H10O/c1-3-4-5-6-7-12-9-8-11(2)10-12;6-1-5(2-7,3-8)4-9;1-2-3-4-5/h8-10H,3-7H2,1-2H3;;5H,2-4H2,1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.735	experimental value
3.553468240222216	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.787963476328418	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)