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:	N1141
	Name:	heptane, 1-hexyl-3-methylimidazolium triflate
	Description:	heptane [MHIm]+[CF3SO3]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C10H19N2.C7H16.CHF3O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-5-7-6-4-2;2-1(3,4)8(5,6)7/h8-10H,3-7H2,1-2H3;3-7H2,1-2H3;(H,5,6,7)/q+1;;/p-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
1.774	experimental value
1.491310743518124	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
1.735235406442287	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)