TEST5.1.3 results for DTXCID20463259 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of Ethyl 5-methyl-4-oxohexanoate

Chemical Identifiers

Preferred name: Ethyl 5-methyl-4-oxohexanoate
DTXSID: DTXSID60512452
DTXCID: DTXCID20463259
CASRN: 54857-48-6
Molecular weight: 172.224

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
0.109 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-1.26
Group contribution	-0.932
Nearest neighbor	-0.698
Consensus	-0.962

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	0.62

*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: -0.962 Ethyl 5-methyl-4-oxohexanoate	Similarity: 0.60 Measured: 0.130 Predicted: 0.0467 2-Octanone	Similarity: 0.55 Measured: -3.39 Predicted: -2.72 8-Pentadecanone	Similarity: 0.54 Measured: -0.205 Predicted: -0.573 2-Nonanone	Similarity: 0.54 Measured: -3.16 Predicted: -4.25 Triethyl citrate	Similarity: 0.54 Measured: -1.24 Predicted: -2.44 Diethyl hexanedioate
Similarity: 0.51 Measured: -1.11 Predicted: -0.180 1,2-Ethanediol diacetate	Similarity: 0.51 Measured: 0.645 Predicted: 0.620 Butyl propionate

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	0.26

*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: -0.962 Ethyl 5-methyl-4-oxohexanoate	Similarity: 0.79 Measured: -0.682 Predicted: -0.280 Ethyl levulinate	Similarity: 0.73 Measured: -1.36 Predicted: -1.22 Diethyl butanedioate	Similarity: 0.68 Measured: -0.0530 Predicted: 0.0133 3-Methylbutyl 3-methylbutanoate	Similarity: 0.66 Measured: -0.167 Predicted: -0.280 Ethyl heptanoate	Similarity: 0.65 Measured: -2.18 Predicted: -2.01 7-Tridecanone
Similarity: 0.64 Measured: -2.51 Predicted: -2.01 Diethyl pimelate	Similarity: 0.64 Measured: -2.91 Predicted: -3.44 Ethyl 2-benzyl-3-oxobutanoate	Similarity: 0.64 Measured: -0.108 Predicted: -0.113 Ethyl acetoacetate	Similarity: 0.63 Measured: -2.61 Predicted: -2.03 Triacetin	Similarity: 0.63 Measured: -1.38 Predicted: -1.30 2-Undecanone