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:872-93-5
Name:3-methyl sulfolane
Description:
Labels:Polyfunctional_C, H, O, S
CAS:872-93-5
InChi Code:InChI=1S/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
413

experimental value

436

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

412

Tab5: FFNN model for flash point (Training set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
389

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

449

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