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: | 972 | |
|---|---|---|
| Name: | 2,3(R),4,5(S),6-pentamethylheptane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H26/c1-8(2)10(5)12(7)11(6)9(3)4/h8-12H,1-7H3/t10-,11+,12? |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 330.19 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 326.63 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 332.39 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 322.63 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 327.95 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 9 |
experimental value |
| 9.27 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 8.8 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 10.57 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 18.59 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |