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:513-44-0
Name:Isobutyl mercaptan
Description:
Labels:Mercaptans
CAS:513-44-0
InChi Code:InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3

Properties

FP: Flash point [K]

ValueSource or prediction
264

experimental value

276

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

274

Tab5: FFNN model for flash point (Training set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
538

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

529

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