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: | 891 | |
|---|---|---|
| Name: | (4R,5R)-diethyloctane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H26/c1-5-9-11(7-3)12(8-4)10-6-2/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 334.33 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 336.14 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 344.23 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 339.86 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 338.63 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 20 |
experimental value |
| 41.35 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 32.82 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 43.57 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 44.25 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |