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: | 381 | |
|---|---|---|
| Name: | decanoic acid | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 395 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 371.55 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 416.96 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 368.12 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 387.91 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 50 |
experimental value |
| 39.78 |
CN_SVM-GD: SVM-GD model for cetane number (Unreliable experimental values) |
| 28.6 |
CN_SVM-MD: SVM-MD model for cetane number (Unreliable experimental values) |
| 34.69 |
CN_NN-MD: NN-MD model for cetane number (Unreliable experimental values) |
| 44.12 |
CN_GRNN-MD: GRNN-MD model for cetane number (Unreliable experimental values) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9021554 | US EPA CompTox Dashboard |