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:N3848
Name:2-methyl-1-propanol, 1-​(2-​methoxyethyl)​-​1-​methylpiperidinium tris(pentafluoroethyl)trifluorophosphate
Description:2-methyl-1-propanol [MeoeMPip]+[FAP]-
Labels:
CAS:
InChi Code:InChI=1S/C9H20NO.C6F18P.C4H10O/c1-3-11-9-10(2)7-5-4-6-8-10;7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15;1-4(2)3-5/h3-9H2,1-2H3;;4-5H,3H2,1-2H3/q+1;-1;
Properties

logK: Gas-ionic liquid partition coefficient

ValueSource or prediction
2.986

experimental value
3.529540492168908

MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions)
2.99323866531398

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