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: | 990 | |
|---|---|---|
| Name: | 2,6,10,15,19,23-hexamethyltetracosane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 490 |
experimental value |
| 487.16 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 488.21 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 457.15 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 467.17 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 474.92 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 10.02 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 28.21 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 59.7 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 59.24 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0046513 | US EPA CompTox Dashboard |