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:	N93
	Name:	pentane, n-butyl-n-methylpyrrolidinium triflate
	Description:	pentane [BMPyrr]+[Trif]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C9H20N.C5H12.CHF3O3S/c1-3-4-7-10(2)8-5-6-9-10;1-3-5-4-2;2-1(3,4)8(5,6)7/h3-9H2,1-2H3;3-5H2,1-2H3;(H,5,6,7)/q+1;;/p-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
0.475	experimental value
1.029142221002707	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
0.6450064005475248	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)