10967/266 - QDB Compounds

QsarDB Repository

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:N4219
Name:acetonitrile, 1-butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
Description:acetonitrile [BM2Im]+[(Tf)2N]-
Labels:
CAS:
InChi Code:InChI=1S/C9H17N2.C2F6NO4S2.C2H3N/c1-4-5-6-11-8-7-10(3)9(11)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2-3/h7-8H,4-6H2,1-3H3;;1H3/q+1;-1;

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.12

experimental value

2.980337579731457

MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)

3.105159095243696

RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions)