OPERA Model Calculation Details: Vapor Pressure

Structural image of Ethyl 5-methyl-4-oxohexanoate
Chemical Identifiers
Preferred name: Ethyl 5-methyl-4-oxohexanoate
DTXSID: DTXSID60512452
DTXCID: DTXCID20463259
CASRN: 54857-48-6
Molecular weight: 172.224
Model Results
Model name: OPERA_VP
Model source: OPERA2.8
Property name: Vapor Pressure
Property description: The pressure exerted by a vapor in thermodynamic equilibrium with the liquid phase in a closed system at a given temperature
Experimental value: Experimental value from OPERA2.8
 N/A
Predicted value: Predicted value from the model
0.209 mmHg
Confidence level:  Confidence level is calculated from the accuracy of the predictions of the five nearest neighbors weighted by their distance to the query chemical
0.753
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and good local representation (
Local AD index Local applicability domain index is relative to the similarity of the query chemical to its five nearest neighbors from the training set
= 0.635 > 0.6)
Model Performance
Vapor Pressure Model Results Histogram of Vapor Pressure Data
Weighted kNN model statistics
Training (75%) 5-fold CV (75%) Test (25%)
R2 RMSE Q2 RMSE R2 RMSE
0.91 1.08 0.91 1.08 0.92 1.0

Model summary in QSAR Model Reporting Format (QMRF)

Nearest Neighbors from Model Knowledge Base
Neighbor: 1
Measured:  0.209 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.575  mmHg

Structural image of Ethyl levulinate
Ethyl levulinate

Neighbor: 2
Measured:  0.282 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.603  mmHg

Structural image of Butanoic anhydride
Butanoic anhydride

Neighbor: 3
Measured:  0.389 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.372  mmHg

Structural image of 2-Furancarboxylic acid, ethyl ester
2-Furancarboxylic acid, ethyl ester

Neighbor: 4
Measured:  0.0794 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.363  mmHg

Structural image of Arecoline
Arecoline

Neighbor: 5
Measured:  0.170 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.871  mmHg

Structural image of 2-Ethylhexyl chloroformate
2-Ethylhexyl chloroformate