TEST Model Calculation Details: Vapor Pressure

Structural image of Glyoxyloyl carbocysteine
Chemical Identifiers
Preferred name: Glyoxyloyl carbocysteine
DTXSID: DTXSID00155322
DTXCID: DTXCID4077813
CASRN: 1268868-51-4
Molecular weight: 235.21
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
3.49E-10 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 N/A
Group contribution -11.2
Nearest neighbor -7.67
Consensus -9.46
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
* Note: no sufficiently similar chemicals are available
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 1.04
*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: -9.46
Structural image of Glyoxyloyl carbocysteine
Glyoxyloyl carbocysteine 		Similarity: 0.68
Measured: -7.78
Predicted: -8.45
Structural image of Citric acid
Citric acid 		Similarity: 0.63
Measured: -7.26
Predicted: -6.78
Structural image of Decanedioic acid
Decanedioic acid 		Similarity: 0.63
Measured: -7.97
Predicted: -6.38
Structural image of Nonanedioic acid
Nonanedioic acid 		Similarity: 0.60
Measured: -6.54
Predicted: -6.14
Structural image of Octanedioic acid
Octanedioic acid 		Similarity: 0.55
Measured: -7.48
Predicted: -6.32
Structural image of Malic acid
Malic acid
Similarity: 0.54
Measured: -6.50
Predicted: -4.90
Structural image of Hexanedioic acid
Hexanedioic acid 		Similarity: 0.53
Measured: -7.77
Predicted: -6.67
Structural image of L-Glutamic acid
L-Glutamic acid 		Similarity: 0.50
Measured: -7.05
Predicted: -5.72
Structural image of Heptanedioic acid
Heptanedioic acid