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:	N91
	Name:	2,2,4-trimethylpentane, 1-​propyl-​2,​3-​dimethylimidazolium tetrafluoroborate
	Description:	2,2,4-trimethylpentane [PM2Im]+[BF4]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C8H15N2.C8H18.BF4/c1-4-5-10-7-6-9(3)8(10)2;1-7(2)6-8(3,4)5;2-1(3,4)5/h6-7H,4-5H2,1-3H3;7H,6H2,1-5H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
0.468	experimental value
1.368652263863298	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
0.7287460513241024	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)