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:641
Name:2-norbornene
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2

Properties

FP: Flash point [K]

ValueSource or prediction
258.15

experimental value

264.68

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

253.7

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

275.44

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

258.58

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

263.1

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
47.79

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

28.05

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

10.7

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

-9.82

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

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