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:111-88-6
Name:n-octyl mercaptan
Description:
Labels:Mercaptans
CAS:111-88-6
InChi Code:InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
341

experimental value

340

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

341

Tab5: FFNN model for flash point (Training set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
500

experimental value

491

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

503

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

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