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:677
Name:cyclopentane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2

Properties

FP: Flash point [K]

ValueSource or prediction
236

experimental value

237.77

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

237.79

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

240.66

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

249.79

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

241.5

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
5.89

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

24.66

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

4.45

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

42.5

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

Links to External Resources