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:484
Name:isopentyl isopentanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3

Properties

FP: Flash point [K]

ValueSource or prediction
345

experimental value

336.15

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

343.19

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

347.27

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

339.41

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

341.5

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
68.17

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

29.52

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

44.87

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

34.24

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

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