OPERA Model Calculation Details: Vapor Pressure

Structural image of 2-methylcyclohexyl 2-methylpentanoate
Chemical Identifiers
Preferred name: 2-methylcyclohexyl 2-methylpentanoate
DTXSID: DTXSID40280682
DTXCID: DTXCID40231836
CASRN: 5448-34-0
Molecular weight: 212.333
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
0.0209 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
0.64
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
= 0.651 > 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:  0.105 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0776  mmHg

Structural image of L-Menthyl acetate
L-Menthyl acetate

Neighbor: 2
Measured:  7.59E-03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.100  mmHg

Structural image of 4-tert-Butylcyclohexyl acetate
4-tert-Butylcyclohexyl acetate

Neighbor: 3
Measured:  0.0331 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0692  mmHg

Structural image of Geranyl acetate
Geranyl acetate

Neighbor: 4
Measured:  2.45E-04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0141  mmHg

Structural image of Hydroprene
Hydroprene

Neighbor: 5
Measured:  0.178 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.513  mmHg

Structural image of 2-Ethylhexyl acrylate
2-Ethylhexyl acrylate