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:214
Name:2(S)-phenylundecane
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C17H28/c1-3-4-5-6-7-8-10-13-16(2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3/t16-/m0/s1

Properties

FP: Flash point [K]

ValueSource or prediction
402.11

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

397.81

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

402.11

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

407.42

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

402.36

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
51

experimental value

43.67

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

43.58

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

45.22

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

39.16

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