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:100-53-8
Name:Benzyl mercaptan
Description:
Labels:Mercaptans
CAS:100-53-8
InChi Code:InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

Properties

FP: Flash point [K]

ValueSource or prediction
343

experimental value

341

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

342

Tab5: FFNN model for flash point (Training set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
541

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

550

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

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