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:	N1121
	Name:	1-pentyne, 1-ethyl-3-methylimidazolium triflate
	Description:	1-pentyne [MEIm]+[CF3SO3]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C6H11N2.C5H8.CHF3O3S/c1-3-8-5-4-7(2)6-8;1-3-5-4-2;2-1(3,4)8(5,6)7/h4-6H,3H2,1-2H3;1H,4-5H2,2H3;(H,5,6,7)/q+1;;/p-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
1.762	experimental value
1.61267039930062	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
1.804800157316361	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)