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:618
Name:1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
318.15

experimental value

317.41

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

316.58

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

325.45

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

315.79

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

318.81

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
23.5

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

8

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

27.13

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

9.98

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

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