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: | 553 | |
|---|---|---|
| Name: | nonyl methanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-12-10-11/h10H,2-9H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 360 |
experimental value |
| 374.19 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 364.19 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 367.1 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 364.95 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 367.61 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 59.74 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 38.87 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 41 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 44.52 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |