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:350
Name:2,2-dimethylpropyl propanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C8H16O2/c1-5-7(9)10-6-8(2,3)4/h5-6H2,1-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
334

experimental value

325.62

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

317.26

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

315.39

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

315.24

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

318.38

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
14.04

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

23.14

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

27.6

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

35.98

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