TEST5.1.3 results for DTXCID90447384 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 3-Cyclohexylideneoxolan-2-one

Chemical Identifiers

Preferred name: 3-Cyclohexylideneoxolan-2-one
DTXSID: DTXSID90496574
DTXCID: DTXCID90447384
CASRN: 21681-63-0
Molecular weight: 166.22

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
6.48E-03 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-1.65
Group contribution	-2.80
Nearest neighbor	-2.11
Consensus	-2.19

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

* Note: no sufficiently similar chemicals are available

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	0.46

*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: -2.19 3-Cyclohexylideneoxolan-2-one	Similarity: 0.78 Measured: -3.01 Predicted: -2.31 Coumarin	Similarity: 0.70 Measured: -2.90 Predicted: -2.46 Dehydroacetic acid	Similarity: 0.66 Measured: -0.413 Predicted: -0.110 4-Pentanolide	Similarity: 0.59 Measured: -0.870 Predicted: -0.393 Caprolactone	Similarity: 0.58 Measured: -0.347 Predicted: 0.0133 gamma-Butyrolactone