OPERA Model Calculation Details: Vapor Pressure

Structural image of Nonanoyl chloride
Chemical Identifiers
Preferred name: Nonanoyl chloride
DTXSID: DTXSID3042215
DTXCID: DTXCID1022215
CASRN: 764-85-2
Molecular weight: 176.68
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
0.174 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
0.783
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
= 0.698 > 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:  0.447 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.724  mmHg

Structural image of Heptanoyl chloride
Heptanoyl chloride

Neighbor: 2
Measured:  0.269 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.170  mmHg

Structural image of 2-Decanone
2-Decanone

Neighbor: 3
Measured:  0.0417 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0724  mmHg

Structural image of 2-Undecanone
2-Undecanone

Neighbor: 4
Measured:  0.631 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.372  mmHg

Structural image of 2-Nonanone
2-Nonanone

Neighbor: 5
Measured:  0.0501 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.138  mmHg

Structural image of 6-Undecanone
6-Undecanone