OPERA Model Calculation Details: Vapor Pressure

Structural image of 1-Propanol, 2,2-dimethoxy-
Chemical Identifiers
Preferred name: 1-Propanol, 2,2-dimethoxy-
DTXSID: DTXSID40467577
DTXCID: DTXCID30418396
CASRN: 99547-44-1
Molecular weight: 120.148
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
0.813 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
0.544
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
= 0.603 > 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:  0.251 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.295  mmHg

Structural image of Diethylene glycol monomethyl ether
Diethylene glycol monomethyl ether

Neighbor: 2
Measured:  107 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.0562  mmHg

Structural image of Solketal
Solketal

Neighbor: 3
Measured:  0.126 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.200  mmHg

Structural image of 2-(2-Ethoxyethoxy)ethanol
2-(2-Ethoxyethoxy)ethanol

Neighbor: 4
Measured:  0.0219 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.110  mmHg

Structural image of 2-(2-Butoxyethoxy)ethanol
2-(2-Butoxyethoxy)ethanol

Neighbor: 5
Measured:  3.72 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 0.182  mmHg

Structural image of Ethyl lactate
Ethyl lactate