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:551
Name:neopentyl ethanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C7H14O2/c1-6(8)9-5-7(2,3)4/h5H2,1-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
316

experimental value

322.07

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

302.14

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

306.54

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

300.26

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

307.75

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
7.31

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

16.77

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

13.7

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

45.49

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