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:	N2936
	Name:	1,3-dimethylbenzene, 1,3-​dimethylimidazolium methylphosphonate
	Description:	1,3-dimethylbenzene [M2Im]+[(MeO)(H)PO2]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C8H10.C5H9N2.CH5O3P/c1-7-4-3-5-8(2)6-7;1-6-3-4-7(2)5-6;1-4-5(2)3/h3-6H,1-2H3;3-5H,1-2H3;5H,1H3,(H,2,3)/q;+1;/p-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
2.673	experimental value
3.150919550256765	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
2.754280542218106	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)