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:	N96
	Name:	1-hexene, 4-ethyl-4-methylmorpholinium dicyanamide
	Description:	1-hexene [EMMorp]+[N(CN)2]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C7H16NO.C6H12.C2N3/c1-3-8(2)4-6-9-7-5-8;1-3-5-6-4-2;3-1-5-2-4/h3-7H2,1-2H3;3H,1,4-6H2,2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
0.4859146056478112	experimental value
1.35386215955872	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
0.6943819517194657	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)