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:2084-19-7
Name:2-pentanethiol
Description:
Labels:Sulfides/thiophenes
CAS:2084-19-7
InChi Code:InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
282

experimental value

293

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

294

Tab5: FFNN model for flash point (Training set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
542

experimental value

542

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

532

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