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:990
Name:2,6,10,15,19,23-hexamethyltetracosane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3

Properties

FP: Flash point [K]

ValueSource or prediction
490

experimental value

487.16

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

488.21

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

457.15

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

467.17

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

474.92

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
10.02

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

28.21

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

59.7

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

59.24

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

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