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:N5724
Name:1,3-dimethylbenzene, octyl(diethyl)ammonium bis(trifluoromethylsulfonyl)imide
Description:1,3-dimethylbenzene [OE3Am]+[(Tf)2N]-
Labels:
CAS:
InChi Code:InChI=1S/C14H32N.C8H10.C2F6NO4S2/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-7-4-3-5-8(2)6-7;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-14H2,1-4H3;3-6H,1-2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.765

experimental value

3.704795048529788

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

3.753253233282202

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