OPERA Model Calculation Details: Vapor Pressure

Structural image of 2,5-Dimethylstyrene
Chemical Identifiers
Preferred name: 2,5-Dimethylstyrene
DTXSID: DTXSID6074702
DTXCID: DTXCID3036280
CASRN: 2039-89-6
Molecular weight: 132.206
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
 1.00 mmHg
Predicted value: Predicted value from the model
1.00 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
0.993
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:  1.00 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.955  mmHg

Structural image of 2,5-Dimethylstyrene
2,5-Dimethylstyrene

 Neighbor: 2
Measured:  0.955 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.871  mmHg

Structural image of 4-Ethylstyrene
4-Ethylstyrene

 Neighbor: 3
Measured:  0.813 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.933  mmHg

Structural image of Benzene, 1-ethenyl-3-ethyl-
Benzene, 1-ethenyl-3-ethyl-

 Neighbor: 4
Measured:  1.12 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.20  mmHg

Structural image of 1,3-Diethylbenzene
1,3-Diethylbenzene

 Neighbor: 5
Measured:  1.07 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.02  mmHg

Structural image of 1,4-Diethylbenzene
1,4-Diethylbenzene