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:	N5241
	Name:	nitromethane, 1-(3-cyanopropyl)-3-methylimidazolium dicyanamide
	Description:	nitromethane [CNPrMIm]+[N(CN)2]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C8H12N3.C2N3.CH3NO2/c1-10-6-7-11(8-10)5-3-2-4-9;3-1-5-2-4;1-2(3)4/h6-8H,2-3,5H2,1H3;;1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.521825356364246	experimental value
3.051484962245492	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
3.560666574384731	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)