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:1195-14-8
Name:2-methyl benzothiophene
Description:
Labels:Sulfides/thiophenes
CAS:1195-14-8
InChi Code:InChI=1S/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
373

experimental value

363

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

368

Tab5: FFNN model for flash point (Training set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
636

experimental value

622

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

636

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