TEST Model Calculation Details: Vapor Pressure

Structural image of 2,5-dihydroxy-3-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione
Chemical Identifiers
Preferred name: 2,5-dihydroxy-3-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione
DTXSID: DTXSID10302820
DTXCID: DTXCID60253954
CASRN: 22220-44-6
Molecular weight: 280.364
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
2.03E-07 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 -6.09
Group contribution -8.95
Nearest neighbor -5.04
Consensus -6.69
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 1.07
*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: -6.69
Structural image of 2,5-dihydroxy-3-methyl-6-nonylcyclohexa-...
2,5-dihydroxy-3-methyl-6-nonylcyclohexa-... 		Similarity: 0.74
Measured: -7.76
Predicted: -6.52
Structural image of Trinexapac
Trinexapac 		Similarity: 0.62
Measured: -1.27
Predicted: -2.04
Structural image of 4-(2,6,6-Trimethyl-cyclohex-1-enyl)-but-...
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-but-... 		Similarity: 0.60
Measured: -4.69
Predicted: -5.89
Structural image of Pyrethrin I
Pyrethrin I
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 0.54
*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: -6.69
Structural image of 2,5-dihydroxy-3-methyl-6-nonylcyclohexa-...
2,5-dihydroxy-3-methyl-6-nonylcyclohexa-... 		Similarity: 0.78
Measured: -4.79
Predicted: -6.07
Structural image of Trinexapac-ethyl
Trinexapac-ethyl 		Similarity: 0.74
Measured: -3.52
Predicted: -3.71
Structural image of 2,2-Dimethyl-6-carbobutoxy-2,3-dihydro-4...
2,2-Dimethyl-6-carbobutoxy-2,3-dihydro-4... 		Similarity: 0.68
Measured: -6.80
Predicted: -5.86
Structural image of Sethoxydim
Sethoxydim 		Similarity: 0.61
Measured: -0.910
Predicted: -0.607
Structural image of R-(+)-Pulegone
R-(+)-Pulegone 		Similarity: 0.60
Measured: -6.40
Predicted: -6.89
Structural image of Pyrethrin II
Pyrethrin II
Similarity: 0.58
Measured: -1.76
Predicted: -2.05
Structural image of alpha-Ionone
alpha-Ionone 		Similarity: 0.56
Measured: -0.987
Predicted: -0.893
Structural image of R-(-)-Carvone
R-(-)-Carvone 		Similarity: 0.50
Measured: -4.85
Predicted: -5.75
Structural image of Dihexyl phthalate
Dihexyl phthalate 		Similarity: 0.50
Measured: -7.00
Predicted: -6.40
Structural image of Di-n-octyl phthalate
Di-n-octyl phthalate 		Similarity: 0.50
Measured: -6.85
Predicted: -6.55
Structural image of Di(2-ethylhexyl) phthalate
Di(2-ethylhexyl) phthalate