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:16587-40-9
Name:2,7-dimethylbenzothiophene
Description:
Labels:Sulfides/thiophenes
CAS:16587-40-9
InChi Code:InChI=1S/C10H10S/c1-7-4-3-5-9-6-8(2)11-10(7)9/h3-6H,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
382

experimental value

377

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

375

Tab5: FFNN model for flash point (Training set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
573

experimental value

609

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

601

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