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:872-55-9
Name:2-ethylthiophene
Description:
Labels:Sulfides/thiophenes
CAS:872-55-9
InChi Code:InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
297

experimental value

315

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

304

Tab5: FFNN model for flash point (Validation set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
564

experimental value

560

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

565

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