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:16587-32-9
Name:2-propylbenzothiophene
Description:
Labels:Sulfides/thiophenes
CAS:16587-32-9
InChi Code:InChI=1S/C11H12S/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h3-4,6-8H,2,5H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
408

experimental value

403

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

414

Tab5: FFNN model for flash point (Training set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
552

experimental value

540

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

552

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