TEST Model Calculation Details: Vapor Pressure

Structural image of Benzoic acid, 2-hydroxy-6-(2-propenyl)-
Chemical Identifiers
Preferred name: Benzoic acid, 2-hydroxy-6-(2-propenyl)-
DTXSID: DTXSID70462939
DTXCID: DTXCID60413758
CASRN: 312962-10-0
Molecular weight: 178.187
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
8.11E-06 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 -5.09
Group contribution -5.60
Nearest neighbor -4.58
Consensus -5.09
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 1.06
*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: -5.09
Structural image of Benzoic acid, 2-hydroxy-6-(2-propenyl)-
Benzoic acid, 2-hydroxy-6-(2-propenyl)- 		Similarity: 0.67
Measured: -5.04
Predicted: -6.31
Structural image of Terephthalic acid
Terephthalic acid 		Similarity: 0.65
Measured: -4.80
Predicted: -4.21
Structural image of 2-Methoxybenzoic acid
2-Methoxybenzoic acid 		Similarity: 0.60
Measured: -3.18
Predicted: -3.13
Structural image of 2-Methylbenzoic acid
2-Methylbenzoic acid 		Similarity: 0.55
Measured: -1.23
Predicted: -2.32
Structural image of m-Tolylacetic acid
m-Tolylacetic acid 		Similarity: 0.55
Measured: -1.07
Predicted: -1.84
Structural image of Ethyl salicylate
Ethyl salicylate
Similarity: 0.51
Measured: -6.72
Predicted: -4.13
Structural image of 4-Hydroxybenzoic acid
4-Hydroxybenzoic acid
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 0.52
*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: -5.09
Structural image of Benzoic acid, 2-hydroxy-6-(2-propenyl)-
Benzoic acid, 2-hydroxy-6-(2-propenyl)- 		Similarity: 0.72
Measured: -4.60
Predicted: -4.91
Structural image of Aspirin
Aspirin 		Similarity: 0.72
Measured: -4.09
Predicted: -3.95
Structural image of Salicylic acid
Salicylic acid 		Similarity: 0.71
Measured: -5.05
Predicted: -4.85
Structural image of 1-Naphthoic acid
1-Naphthoic acid 		Similarity: 0.69
Measured: -6.20
Predicted: -5.89
Structural image of Phthalic acid
Phthalic acid 		Similarity: 0.68
Measured: -4.29
Predicted: -3.63
Structural image of 4-Methylbenzoic acid
4-Methylbenzoic acid
Similarity: 0.67
Measured: -1.65
Predicted: -2.25
Structural image of Eugenol
Eugenol 		Similarity: 0.66
Measured: -5.73
Predicted: -5.17
Structural image of Benzoic acid, 2,3-dimethoxy-
Benzoic acid, 2,3-dimethoxy- 		Similarity: 0.64
Measured: -4.47
Predicted: -4.51
Structural image of Dicamba
Dicamba 		Similarity: 0.64
Measured: -3.46
Predicted: -4.08
Structural image of o-Isopropylbenzoic acid
o-Isopropylbenzoic acid 		Similarity: 0.63
Measured: -6.86
Predicted: -5.07
Structural image of Benzoic acid, 3,5-dimethoxy-
Benzoic acid, 3,5-dimethoxy-