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:	N1516
	Name:	1-pentyne, n-butyl-n-methylpyrrolidinium tricyanomethanide
	Description:	1-pentyne [BMPyrr]+[C(CN)3]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C9H20N.C5H8.C4N3/c1-3-4-7-10(2)8-5-6-9-10;1-3-5-4-2;5-1-4(2-6)3-7/h3-9H2,1-2H3;1H,4-5H2,2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
1.985	experimental value
1.947410876821178	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
1.858361584322042	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)