TEST Model Calculation Details: Vapor Pressure

Structural image of Sym-homospermidine
Chemical Identifiers
Preferred name: Sym-homospermidine
DTXSID: DTXSID00196098
DTXCID: DTXCID10118589
CASRN: 4427-76-3
Molecular weight: 159.277
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
2.70E-03 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 -2.78
Group contribution -3.28
Nearest neighbor -1.65
Consensus -2.57
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 0.72
*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: -2.57
Structural image of Sym-homospermidine
Sym-homospermidine 		Similarity: 0.84
Measured: -6.10
Predicted: -3.74
Structural image of Tetraethylenepentamine
Tetraethylenepentamine 		Similarity: 0.73
Measured: -2.09
Predicted: -2.36
Structural image of 1-Dodecanamine
1-Dodecanamine 		Similarity: 0.61
Measured: -0.928
Predicted: -1.11
Structural image of 1,6-Hexanediamine
1,6-Hexanediamine 		Similarity: 0.57
Measured: -2.09
Predicted: -2.17
Structural image of N-(Hydroxyethyl)ethylenediamine
N-(Hydroxyethyl)ethylenediamine
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 0.47
*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: -2.57
Structural image of Sym-homospermidine
Sym-homospermidine 		Similarity: 0.87
Measured: -3.39
Predicted: -2.52
Structural image of N1,N2-Bis(2-aminoethyl)-1,2-ethanediamin...
N1,N2-Bis(2-aminoethyl)-1,2-ethanediamin... 		Similarity: 0.78
Measured: -1.00
Predicted: -1.26
Structural image of 1-Decanamine
1-Decanamine 		Similarity: 0.77
Measured: -0.556
Predicted: -0.980
Structural image of Nonylamine
Nonylamine 		Similarity: 0.74
Measured: -0.635
Predicted: -1.52
Structural image of Diethylenetriamine
Diethylenetriamine 		Similarity: 0.67
Measured: -0.0140
Predicted: -0.530
Structural image of 1-Octanamine
1-Octanamine
Similarity: 0.67
Measured: 0.146
Predicted: -0.250
Structural image of 2-Ethylhexylamine
2-Ethylhexylamine 		Similarity: 0.65
Measured: -3.01
Predicted: -3.11
Structural image of Tetradecylamine
Tetradecylamine 		Similarity: 0.61
Measured: 1.03
Predicted: 0.640
Structural image of 1,2-Diaminopropane
1,2-Diaminopropane 		Similarity: 0.61
Measured: 0.438
Predicted: -0.0433
Structural image of Heptylamine
Heptylamine 		Similarity: 0.58
Measured: -3.88
Predicted: -4.23
Structural image of Hexadecylamine
Hexadecylamine