TEST Model Calculation Details: Vapor Pressure

Structural image of Methyl [3-(hydroxymethyl)phenyl]carbamate
Chemical Identifiers
Preferred name: Methyl [3-(hydroxymethyl)phenyl]carbamate
DTXSID: DTXSID50514046
DTXCID: DTXCID30464853
CASRN: 81863-34-5
Molecular weight: 181.191
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
1.26E-05 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 -5.66
Group contribution -5.03
Nearest neighbor -4.00
Consensus -4.90
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 0.34
*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: -4.90
Structural image of Methyl [3-(hydroxymethyl)phenyl]carbamat...
Methyl [3-(hydroxymethyl)phenyl]carbamat... 		Similarity: 0.56
Measured: -1.22
Predicted: -1.17
Structural image of Dimethyl adipate
Dimethyl adipate 		Similarity: 0.54
Measured: -3.51
Predicted: -2.87
Structural image of 1,4-Cyclohexanedimethanol
1,4-Cyclohexanedimethanol
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 0.36
*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: -4.90
Structural image of Methyl [3-(hydroxymethyl)phenyl]carbamat...
Methyl [3-(hydroxymethyl)phenyl]carbamat... 		Similarity: 0.62
Measured: -2.00
Predicted: -2.58
Structural image of Dimethyl terephthalate
Dimethyl terephthalate 		Similarity: 0.62
Measured: -3.85
Predicted: -3.95
Structural image of Propham
Propham 		Similarity: 0.59
Measured: -6.16
Predicted: -4.94
Structural image of Phenacetin
Phenacetin 		Similarity: 0.59
Measured: -6.03
Predicted: -6.10
Structural image of Fluometuron
Fluometuron 		Similarity: 0.58
Measured: -3.44
Predicted: -3.50
Structural image of XMC
XMC
Similarity: 0.54
Measured: -6.18
Predicted: -5.78
Structural image of Cloxyfonac
Cloxyfonac 		Similarity: 0.53
Measured: -5.15
Predicted: -5.24
Structural image of Ethiofencarb
Ethiofencarb 		Similarity: 0.50
Measured: -8.52
Predicted: -8.14
Structural image of Desmedipham
Desmedipham