TEST Model Calculation Details: Vapor Pressure

Structural image of 2,4-Difluorobenzyl alcohol
Chemical Identifiers
Preferred name: 2,4-Difluorobenzyl alcohol
DTXSID: DTXSID70205005
DTXCID: DTXCID30127496
CASRN: 56456-47-4
Molecular weight: 144.121
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
0.165 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 -0.308
Group contribution -0.658
Nearest neighbor -1.38
Consensus -0.783
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 1.27
*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: -0.783
Structural image of 2,4-Difluorobenzyl alcohol
2,4-Difluorobenzyl alcohol 		Similarity: 0.65
Measured: -6.72
Predicted: -4.13
Structural image of 4-Hydroxybenzoic acid
4-Hydroxybenzoic acid 		Similarity: 0.60
Measured: -2.41
Predicted: -2.50
Structural image of 1,5-Pentanediol
1,5-Pentanediol 		Similarity: 0.54
Measured: -3.95
Predicted: -1.82
Structural image of p-Hydroxybenzaldehyde
p-Hydroxybenzaldehyde 		Similarity: 0.53
Measured: -1.30
Predicted: -1.01
Structural image of 3-Ethylphenol
3-Ethylphenol
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 0.43
*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: -0.783
Structural image of 2,4-Difluorobenzyl alcohol
2,4-Difluorobenzyl alcohol 		Similarity: 0.74
Measured: -1.64
Predicted: -2.21
Structural image of 5-Fluoro-2-nitrophenol
5-Fluoro-2-nitrophenol 		Similarity: 0.57
Measured: -1.49
Predicted: -0.967
Structural image of 2,4-Dichloro-1-(chloromethyl)benzene
2,4-Dichloro-1-(chloromethyl)benzene 		Similarity: 0.56
Measured: -1.03
Predicted: -0.653
Structural image of Benzyl alcohol
Benzyl alcohol 		Similarity: 0.56
Measured: 2.02
Predicted: 1.88
Structural image of 1,3,5-Trifluorobenzene
1,3,5-Trifluorobenzene 		Similarity: 0.55
Measured: 1.92
Predicted: 1.78
Structural image of 1,3-Difluorobenzene
1,3-Difluorobenzene
Similarity: 0.55
Measured: 1.32
Predicted: 0.827
Structural image of p-Fluorotoluene
p-Fluorotoluene 		Similarity: 0.54
Measured: -3.70
Predicted: -2.31
Structural image of N-Methyldiethanolamine
N-Methyldiethanolamine 		Similarity: 0.52
Measured: 1.58
Predicted: 1.22
Structural image of Benzene, 1-fluoro-2-(trifluoromethyl)-
Benzene, 1-fluoro-2-(trifluoromethyl)- 		Similarity: 0.52
Measured: 0.464
Predicted: 0.763
Structural image of Pentafluorophenol
Pentafluorophenol 		Similarity: 0.51
Measured: 1.83
Predicted: 1.87
Structural image of Pentafluorobenzene
Pentafluorobenzene