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:321
Name:1,2,3,6-tetrahydrobenzyl alcohol
Description:
Labels:Cyclic, (Oxygenates)
CAS:
InChi Code:InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2

Properties

FP: Flash point [K]

ValueSource or prediction
346.15

experimental value

358.85

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

347.96

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

354.99

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

344.33

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

351.53

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
17.06

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

7.3

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

8.66

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

44.03

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