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:	N5454
	Name:	nitromethane, n-butyl-n-methylpyrrolidinium dicyanamide
	Description:	nitromethane [BMPyrr]+[N(CN)2]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C9H20N.C2N3.CH3NO2/c1-3-4-7-10(2)8-5-6-9-10;3-1-5-2-4;1-2(3)4/h3-9H2,1-2H3;;1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
3.628	experimental value
3.264605886213873	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
3.481731854110395	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)