Toots, K. M.; Sild, S.; Leis, J.; Acree Jr., W. E.; Maran, U. Machine learning Quantitative Structure-Property Relationships as a function of ionic liquid cations for the gas-ionic liquid partition coefficient of hydrocarbons. Int. J. Mol. Sci. 2022, 23, 7534.

Compound

	ID:	N17
	Name:	Cyanomethyl(dimethyl)isopropylammonium
	Description:	[CNMeM2iPAm]+
	Labels:
	CAS:
	InChi Code:	InChI=1S/C7H15N2/c1-7(2)9(3,4)6-5-8/h7H,6H2,1-4H3/q+1

Properties

logKc: Gas-ionic liquid partition coefficient of cyclohexane in [Tf2N]- ionic liquids

Value	Source or prediction
1.121	experimental value
1.110748578402297	MLRc-Eq24: Multiple Linear Regression model for logK of cyclohexane in [Tf2N]- ionic liquids (Training set)
1.122160771519349	SVRc: Support Vector Regression model for logK of cyclohexane in [Tf2N]- ionic liquids (Training set)

logKb: Gas-ionic liquid partition coefficient of benzene in [Tf2N]- ionic liquids

Value	Source or prediction
2.53	experimental value
2.487786917589767	MLRb-Eq25: Multiple Linear Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set)
2.531226918071967	SVRb: Support Vector Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set)