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:	N5411
	Name:	nitromethane, 1-​ethyl-​3-​methylimidazolium dicyanamide
	Description:	nitromethane [EMIm]+[N(CN)2]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C6H11N2.C2N3.CH3NO2/c1-3-8-5-4-7(2)6-8;3-1-5-2-4;1-2(3)4/h4-6H,3H2,1-2H3;;1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.607	experimental value
3.03389159504843	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.527767613641891	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)