OPERA Model Calculation Details: Vapor Pressure

Structural image of Propyl acetate
Chemical Identifiers
Preferred name: Propyl acetate
DTXSID: DTXSID6021901
DTXCID: DTXCID301901
CASRN: 109-60-4
Molecular weight: 102.133
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
 36.3 mmHg
Predicted value: Predicted value from the model
35.5 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
0.972
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
= 1.0 > 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:  36.3 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 29.5  mmHg

Structural image of Propyl acetate
Propyl acetate

 Neighbor: 2
Measured:  39.8 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 37.2  mmHg

Structural image of Formic acid, 2-methylpropyl ester
Formic acid, 2-methylpropyl ester

 Neighbor: 3
Measured:  35.5 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 32.4  mmHg

Structural image of Ethyl propionate
Ethyl propionate

 Neighbor: 4
Measured:  32.4 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 35.5  mmHg

Structural image of Methyl butyrate
Methyl butyrate

 Neighbor: 5
Measured:  25.1 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 19.5  mmHg

Structural image of Ethyl isobutyrate
Ethyl isobutyrate