TEST Model Calculation Details: Vapor Pressure

Structural image of myo-Inositol
Chemical Identifiers
Preferred name: myo-Inositol
DTXSID: DTXSID7023146
DTXCID: DTXCID2065254
CASRN: 87-89-8
Molecular weight: 180.156
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
7.98E-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 -9.15
Nearest neighbor -9.05
Consensus -9.10
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 0.79
*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: -9.10
Structural image of myo-Inositol
myo-Inositol 		Similarity: 0.80
Measured: -7.13
Predicted: -6.21
Structural image of Levoglucosan
Levoglucosan 		Similarity: 0.73
Measured: -2.47
Predicted: -2.75
Structural image of 1,2,3-Butanetriol
1,2,3-Butanetriol 		Similarity: 0.64
Measured: -2.52
Predicted: -2.29
Structural image of 2-Ethyl-1,3-hexanediol
2-Ethyl-1,3-hexanediol 		Similarity: 0.57
Measured: -5.45
Predicted: -4.39
Structural image of Triethanolamine
Triethanolamine 		Similarity: 0.52
Measured: -5.50
Predicted: -4.02
Structural image of 2-Hydroxyhexanoic acid
2-Hydroxyhexanoic 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 1.60
*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: -9.10
Structural image of myo-Inositol
myo-Inositol 		Similarity: 0.94
Measured: -13.1
Predicted: -8.44
Structural image of alpha-D-Glucopyranose
alpha-D-Glucopyranose 		Similarity: 0.93
Measured: -9.71
Predicted: -7.12
Structural image of D-Xylose
D-Xylose 		Similarity: 0.70
Measured: -4.35
Predicted: -3.89
Structural image of 2-Ethyl-2-(hydroxymethyl)-1,3-propanedio...
2-Ethyl-2-(hydroxymethyl)-1,3-propanedio... 		Similarity: 0.64
Measured: -3.19
Predicted: -4.86
Structural image of Butanedioic acid, 2,3-dihydroxy- (2R,3R)...
Butanedioic acid, 2,3-dihydroxy- (2R,3R)... 		Similarity: 0.64
Measured: -3.78
Predicted: -2.17
Structural image of Glycerol
Glycerol
Similarity: 0.63
Measured: -7.48
Predicted: -6.32
Structural image of Malic acid
Malic acid 		Similarity: 0.61
Measured: -3.90
Predicted: -2.69
Structural image of Diisopropanolamine
Diisopropanolamine 		Similarity: 0.59
Measured: -7.78
Predicted: -8.45
Structural image of Citric acid
Citric acid 		Similarity: 0.58
Measured: -1.89
Predicted: -0.720
Structural image of 2-Methyl-2,4-pentanediol
2-Methyl-2,4-pentanediol 		Similarity: 0.56
Measured: -0.260
Predicted: -1.05
Structural image of (2R,3R)-2,3-Butanediol
(2R,3R)-2,3-Butanediol