TEST5.1.3 results for DTXCID6096974 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 4-Methyl-1-phenylpentan-1-one

Chemical Identifiers

Preferred name: 4-Methyl-1-phenylpentan-1-one
DTXSID: DTXSID10174483
DTXCID: DTXCID6096974
CASRN: 2050-07-9
Molecular weight: 176.259

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
N/A
7.61E-03 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-0.972
Group contribution	-1.78
Nearest neighbor	-3.60
Consensus	-2.12

Model Performance

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	0.88

*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: -2.12 4-Methyl-1-phenylpentan-1-one	Similarity: 0.74 Measured: -4.90 Predicted: -4.85 Benzoin	Similarity: 0.61 Measured: -9.99 Predicted: -7.38 Diphacinone	Similarity: 0.61 Measured: -2.77 Predicted: -2.64 Phenyl benzoate	Similarity: 0.59 Measured: -9.13 Predicted: -8.01 Chlorophacinone	Similarity: 0.57 Measured: -3.13 Predicted: -3.66 2-Propanone, 1,3-diphenyl-

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	0.60

*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: -2.12 4-Methyl-1-phenylpentan-1-one	Similarity: 0.84 Measured: -3.74 Predicted: -3.71 1,2-Diphenylethanone	Similarity: 0.84 Measured: -3.68 Predicted: -4.24 1,2-Diphenylethanedione	Similarity: 0.75 Measured: -3.39 Predicted: -2.97 Ethyl benzoylacetate	Similarity: 0.74 Measured: -5.66 Predicted: -4.38 Benzoin	Similarity: 0.73 Measured: -1.03 Predicted: -1.13 p-Methylpropiophenone
Similarity: 0.69 Measured: -0.848 Predicted: -1.92 Isopentyl benzoate	Similarity: 0.65 Measured: -0.770 Predicted: -0.560 1-Phenylpropan-1-one	Similarity: 0.64 Measured: -2.00 Predicted: -1.53 Butyl benzoate	Similarity: 0.62 Measured: 0.358 Predicted: -1.14 Acetophenone, 3-ethyl-	Similarity: 0.62 Measured: -3.41 Predicted: -3.04 1'-Acetonaphthone