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:	N1541
	Name:	nonane, 4-methyl-n-butylpyridinium dicyanamide
	Description:	nonane [4-MBPy]+[N(CN)2]-
	Labels:
	CAS:
	InChi Code:	InChI=1S/C10H16N.C9H20.C2N3/c1-3-4-7-11-8-5-10(2)6-9-11;1-3-5-7-9-8-6-4-2;3-1-5-2-4/h5-6,8-9H,3-4,7H2,1-2H3;3-9H2,1-2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

Value	Source or prediction
1.997163744451398	experimental value
2.226802987286316	MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions)
1.954494906601085	RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions)