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:	N204
	Name:	pentane, 3-methyl-n-butylpyridinium triflate
	Description:	pentane [3-MBPy]+[Trif]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C10H16N.C5H12.CHF3O3S/c1-3-4-7-11-8-5-6-10(2)9-11;1-3-5-4-2;2-1(3,4)8(5,6)7/h5-6,8-9H,3-4,7H2,1-2H3;3-5H2,1-2H3;(H,5,6,7)/q+1;;/p-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
0.857	experimental value
0.9837111194372326	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
0.8728974882770513	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)