TEST5.1.3 results for DTXCID40231836 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 2-methylcyclohexyl 2-methylpentanoate

Chemical Identifiers

Preferred name: 2-methylcyclohexyl 2-methylpentanoate
DTXSID: DTXSID40280682
DTXCID: DTXCID40231836
CASRN: 5448-34-0
Molecular weight: 212.333

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
9.17E-03 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-1.89
Group contribution	-1.70
Nearest neighbor	-2.53
Consensus	-2.04

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	0.91

*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: -2.04 2-methylcyclohexyl 2-methylpentanoate	Similarity: 0.67 Measured: -5.20 Predicted: -5.10 (Z)-9-Octadecenoic acid methyl ester	Similarity: 0.65 Measured: -4.63 Predicted: -4.17 Methoprene	Similarity: 0.65 Measured: -7.08 Predicted: -5.55 Tris(2-ethylhexyl) phosphate	Similarity: 0.62 Measured: -5.00 Predicted: -6.47 Benalaxyl	Similarity: 0.60 Measured: -3.64 Predicted: -3.51 2,4-D isopropyl ester
Similarity: 0.60 Measured: -3.39 Predicted: -2.72 8-Pentadecanone	Similarity: 0.60 Measured: -6.14 Predicted: -7.33 1-Octadecanoic acid	Similarity: 0.59 Measured: -6.42 Predicted: -6.62 Hexadecanoic acid	Similarity: 0.58 Measured: -4.75 Predicted: -7.51 Octylbicycloheptenedicarboximide	Similarity: 0.58 Measured: -4.50 Predicted: -5.12 Metolachlor

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	0.49

*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: -2.04 2-methylcyclohexyl 2-methylpentanoate	Similarity: 0.85 Measured: -0.983 Predicted: -0.873 cyclohexanol, 5-methyl-2-(1-methylethyl)...	Similarity: 0.78 Measured: -2.57 Predicted: -3.06 Isopropyl Laurate	Similarity: 0.77 Measured: -4.03 Predicted: -3.81 Isopropyl tetradecanoate	Similarity: 0.75 Measured: -4.25 Predicted: -4.51 Hexadecanoic acid, 1-methylethyl ester	Similarity: 0.73 Measured: -0.0530 Predicted: 0.0133 3-Methylbutyl 3-methylbutanoate
Similarity: 0.72 Measured: -5.33 Predicted: -5.04 Dibutyl decanedioate	Similarity: 0.72 Measured: -4.40 Predicted: -5.64 Isopropyl octadecanoate	Similarity: 0.72 Measured: -0.848 Predicted: -1.92 Isopentyl benzoate	Similarity: 0.72 Measured: -1.67 Predicted: -2.29 Butyl nonan-1-oate	Similarity: 0.72 Measured: -5.54 Predicted: -5.02 Dihexyl hexanedioate