10967/130 - QDB Compounds

QsarDB Repository

Bagheri, M.; Borhani, T. N. G.; Zahedi, G. Estimation of flash point and autoignition temperature of organic sulfur chemicals. Energy Convers. Manage. 2012, 58, 185–196.

Compound

ID:110-77-0
Name:2-​(ethylthio)​-ethanol
Description:Name changed. Original (Ethylthioethanol)
Labels:Polyfunctional_C, H, O, S
CAS:110-77-0
InChi Code:InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
350

experimental value

336

Eq6: PSO-MLR model for flash point (Validation set)

353

Tab5: FFNN model for flash point (Validation set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
523

Eq7: PSO-MLR model for auto-ignition temperature (Prediction set)

526

Tab6: FFNN model for auto-ignition temperature (Prediction set)