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:N786
Name:1-pentyne, choline bis(trifluoromethylsulfonyl)imide
Description:1-pentyne [EtOHM3Am]+[(Tf)2N]-
Labels:
CAS:
InChi Code:InChI=1S/C5H14NO.C5H8.C2F6NO4S2/c1-6(2,3)4-5-7;1-3-5-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,4-5H2,1-3H3;1H,4-5H2,2H3;/q+1;;-1

Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
1.534588759682162

experimental value

1.713715165988907

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

1.422391131770391

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