10967/123 - QDB Compounds

QsarDB Repository

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:943
Name:2,2,3,4-tetramethylpentane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C9H20/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3

Properties

FP: Flash point [K]

ValueSource or prediction
284

experimental value

283.6

FP_PLS-MD: PLS-MD model for flash point (Training set)

285.8

FP_SVM-GD: SVM-GD model for flash point (Training set)

284.66

FP_NN-MD: NN-MD model for flash point (Training set)

282.63

FP_NN-GD: NN-GD model for flash point (Training set)

284.17

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
4.81

CN_SVM-GD: SVM-GD model for cetane number (Prediction set)

19.37

CN_SVM-MD: SVM-MD model for cetane number (Prediction set)

25.49

CN_NN-MD: NN-MD model for cetane number (Prediction set)

20.45

CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set)