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:1003
Name:3-ethyl-2,3,4-trimethylpentane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C10H22/c1-7-10(6,8(2)3)9(4)5/h8-9H,7H2,1-6H3

Properties

FP: Flash point [K]

ValueSource or prediction
304

experimental value

303.05

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

301.26

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

299.73

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

298.29

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

300.58

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
11

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

12.8

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

15.54

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

21.08

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