Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.
Compound
| ID: | 340 | |
|---|---|---|
| Name: | (9Z)-octadec-9-enoic acid | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 361.16 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 390.59 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 416.29 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 401.21 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 392.31 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 46.1 |
experimental value |
| 45.83 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 46.24 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 50.28 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 56.29 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1025809 | US EPA CompTox Dashboard |