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:N3978
Name:thiophene, n-cyclohexylmethyl-n-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide
Description:thiophene [ChxMPyrr]+[Tf2N]-
Labels:
CAS:
InChi Code:InChI=1S/C12H24N.C4H4S.C2F6NO4S2/c1-13(9-5-6-10-13)11-12-7-3-2-4-8-12;1-2-4-5-3-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h12H,2-11H2,1H3;1-4H;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.031

experimental value

2.914143173371758

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

3.023563513164518

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