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:	N1292
	Name:	1-pentyne, 1-butyl-3-methylimidazolium triflate
	Description:	1-pentyne [MBIm]+[CF3SO3]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C8H15N2.C5H8.CHF3O3S/c1-3-4-5-10-7-6-9(2)8-10;1-3-5-4-2;2-1(3,4)8(5,6)7/h6-8H,3-5H2,1-2H3;1H,4-5H2,2H3;(H,5,6,7)/q+1;;/p-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
1.862	experimental value
1.714671717756938	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
1.844870991091832	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)