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:1795-09-1
Name:2-methylthiacyclopentane
Description:
Labels:Sulfides/thiophenes
CAS:1795-09-1
InChi Code:InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
295

experimental value

289

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

300

Tab5: FFNN model for flash point (Validation set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
535

experimental value

517

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

528

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