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:628-29-5
Name:Methyl n-butyl sulfide
Description:
Labels:Sulfides/thiophenes
CAS:628-29-5
InChi Code:InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
289

experimental value

284

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

283

Tab5: FFNN model for flash point (Training set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
505

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

519

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