TEST Model Calculation Details: Vapor Pressure

Structural image of 2,2-Dimethyl-1,5-dioxaspiro[5.5]undecane
Chemical Identifiers
Preferred name: 2,2-Dimethyl-1,5-dioxaspiro[5.5]undecane
DTXSID: DTXSID90513896
DTXCID: DTXCID40464703
CASRN: 82815-98-3
Molecular weight: 184.279
Model Results
Model name: TEST_VP
Model source: TEST5.1.3
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 TEST5.1.3
 N/A
Predicted value: Predicted value from the model
0.103 mmHg
Combined applicability domain:  Combined applicability domain from multiple AD measures
Compound is inside TEST applicability domains
Consensus predictions
Predictions used in consensus prediction
Method Predicted value log10(mmHg)
Hierarchical clustering -0.938
Group contribution -0.910
Nearest neighbor -1.11
Consensus -0.986
Model Performance
Vapor Pressure Model Results Histogram of Vapor Pressure Data
Consensus model statistics
Training (80%) Test (20%)
R2 RMSE MAE Coverage R2 RMSE MAE Coverage
0.97 0.61 0.40 0.98 0.95 0.82 0.50 0.97

Nearest Neighbors from Test Set
Prediction results for nearest neighbors from the test set
Results for entire set vs
results for similar chemicals
Chemicals MAE*
Entire set 0.50
Similarity coefficient ≥ 0.5 0.39
*Mean absolute error in log10(mmHg)
Color legend
Color Range*
SC ≥ 0.9
0.8 ≤ SC < 0.9
0.7 ≤ SC < 0.8
0.6 ≤ SC < 0.7
0.6 < SC
*SC = similarity coefficient
Neighbor values in log10(mmHg)
Test chemical
Measured: N/A
Predicted: -0.986
Structural image of 2,2-Dimethyl-1,5-dioxaspiro[5.5]undecane
2,2-Dimethyl-1,5-dioxaspiro[5.5]undecane 		Similarity: 0.50
Measured: -0.0880
Predicted: -0.480
Structural image of alpha-Fenchone
alpha-Fenchone
Nearest Neighbors from Training Set
Prediction results for nearest neighbors from the training set
Results for entire set vs
results for similar chemicals
Chemicals MAE*
Entire set 0.40
Similarity coefficient ≥ 0.5 0.27
*Mean absolute error in log10(mmHg)
Color legend
Color Range*
SC ≥ 0.9
0.8 ≤ SC < 0.9
0.7 ≤ SC < 0.8
0.6 ≤ SC < 0.7
0.6 < SC
*SC = similarity coefficient
Neighbor values in log10(mmHg)
Test chemical
Measured: N/A
Predicted: -0.986
Structural image of 2,2-Dimethyl-1,5-dioxaspiro[5.5]undecane
2,2-Dimethyl-1,5-dioxaspiro[5.5]undecane 		Similarity: 0.83
Measured: 0.279
Predicted: 3.33E-03
Structural image of 1,8-Cineol
1,8-Cineol 		Similarity: 0.75
Measured: 0.286
Predicted: 0.0133
Structural image of 1,4-Cineole
1,4-Cineole 		Similarity: 0.64
Measured: -3.89
Predicted: -4.14
Structural image of Spiroxamine
Spiroxamine 		Similarity: 0.57
Measured: -0.642
Predicted: -1.13
Structural image of (+/-)-Bornyl acetate
(+/-)-Bornyl acetate 		Similarity: 0.51
Measured: -0.947
Predicted: -1.03
Structural image of (1R)-endo-(+)-Fenchyl alcohol
(1R)-endo-(+)-Fenchyl alcohol