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:N5993
Name:butylbenzene, trimethyl(butyl)ammonium bis(trifluoromethylsulfonyl)imide
Description:butylbenzene [M3BAm]+[Tf2N]-
Labels:
CAS:
InChi Code:InChI=1S/C10H14.C7H18N.C2F6NO4S2/c1-2-3-7-10-8-5-4-6-9-10;1-5-6-7-8(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6,8-9H,2-3,7H2,1H3;5-7H2,1-4H3;/q;+1;-1
Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
3.961

experimental value
4.557635164292833

MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
3.961495344883819

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