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:N1223
Name:nonane, 1-(3-hydroxypropyl)pyridinium bis(trifluoromethylsulfonyl)imide
Description:nonane [1-PrOHPy]+[(Tf)2N]-
Labels:
CAS:
InChi Code:InChI=1S/C9H20.C8H12NO.C2F6NO4S2/c1-3-5-7-9-8-6-4-2;10-8-4-7-9-5-2-1-3-6-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-9H2,1-2H3;1-3,5-6,10H,4,7-8H2;/q;+1;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
1.82

experimental value

2.089521250988347

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

1.788036440994924

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