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:544-02-5
Name:Diisopentylsulfide
Description:
Labels:Sulfides/thiophenes
CAS:544-02-5
InChi Code:InChI=1S/C10H22S/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
352

experimental value

357

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

352

Tab5: FFNN model for flash point (Validation set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
464

experimental value

480

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

488

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