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:1639-09-4
Name:n-heptyl mercaptan
Description:
Labels:Mercaptans
CAS:1639-09-4
InChi Code:InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
319

experimental value

326

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

328

Tab5: FFNN model for flash point (Training set)

AIT: Auto-Ignition Temperature [K]

ValueSource or prediction
509

experimental value

500

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

511

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