OPERA Model Calculation Details: Vapor Pressure

Structural image of Methanaminium, N,N,N-trimethyl-, hydroxide, pentahydrate
Chemical Identifiers
Preferred name: Methanaminium, N,N,N-trimethyl-, hydroxide, pentahydrate
DTXSID: DTXSID9065073
DTXCID: DTXCID4032873
CASRN: 10424-65-4
Molecular weight: 181.229
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
6.76E03 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
0.729
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
= 0.615 > 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:  2.00E03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.80E03  mmHg

Structural image of 1-Fluoropropane
1-Fluoropropane

 Neighbor: 2
Measured:  6.92E03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.25E03  mmHg

Structural image of Fluoroethane
Fluoroethane

 Neighbor: 3
Measured:  3.16E04 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 5.13E03  mmHg

Structural image of Ethane
Ethane

 Neighbor: 4
Measured:  4.57E03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.02E03  mmHg

Structural image of 1,1-Difluoroethane
1,1-Difluoroethane

 Neighbor: 5
Measured:  7.08E03 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.78E03  mmHg

Structural image of Propane
Propane