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:	N4693
	Name:	1,3-dimethylbenzene, 1-hexyl-3-methylimidazolium trifluoroacetate
	Description:	1,3-dimethylbenzene [HMIm]+[AcF3]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C10H19N2.C8H10.C2HF3O2/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-7-4-3-5-8(2)6-7;3-2(4,5)1(6)7/h8-10H,3-7H2,1-2H3;3-6H,1-2H3;(H,6,7)/q+1;;/p-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.308	experimental value
3.54804010211431	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
3.329689999999999	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)