TEST5.1.3 results for DTXCID3036280 for TEST

TEST Model Calculation Details: Vapor Pressure

Chemical Identifiers

Preferred name: 2,5-Dimethylstyrene
DTXSID: DTXSID6074702
DTXCID: DTXCID3036280
CASRN: 2039-89-6
Molecular weight: 132.206

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
0.854 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-0.251
Group contribution	-0.206
Nearest neighbor	0.252
Consensus	-0.0686

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	0.16

*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: -0.0686 2,5-Dimethylstyrene	Similarity: 0.86 Measured: -0.237 Predicted: -0.0700 1,3-Diethenylbenzene	Similarity: 0.77 Measured: 0.322 Predicted: 0.173 1,2,4-Trimethylbenzene	Similarity: 0.74 Measured: 0.483 Predicted: 0.417 3-Ethyltoluene	Similarity: 0.70 Measured: -0.277 Predicted: -0.180 1,2,4,5-Tetramethylbenzene	Similarity: 0.69 Measured: 0.477 Predicted: 0.390 4-Ethyltoluene
Similarity: 0.67 Measured: 0.919 Predicted: 0.890 m-Xylene	Similarity: 0.66 Measured: 0.820 Predicted: 0.853 o-Xylene	Similarity: 0.65 Measured: -1.67 Predicted: -2.28 1,4-Dimethylnaphthalene	Similarity: 0.64 Measured: 0.653 Predicted: 0.467 Cumene	Similarity: 0.62 Measured: 0.982 Predicted: 0.813 Ethylbenzene

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	0.08

*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: -0.0686 2,5-Dimethylstyrene	Similarity: 0.96 Measured: 0.267 Predicted: 0.323 o-Vinyltoluene	Similarity: 0.96 Measured: 0.230 Predicted: 0.323 3-Methylstyrene	Similarity: 0.92 Measured: 0.258 Predicted: 0.220 4-Methylstyrene	Similarity: 0.89 Measured: -0.0950 Predicted: -0.0100 Benzene, 1-ethenyl-3-ethyl-	Similarity: 0.84 Measured: 0.806 Predicted: 0.597 Styrene
Similarity: 0.83 Measured: -0.0250 Predicted: -0.0167 4-Ethylstyrene	Similarity: 0.77 Measured: -0.0270 Predicted: -0.0667 2-Ethyl-p-xylene	Similarity: 0.77 Measured: -0.206 Predicted: -0.0867 3-Ethyl-o-xylene	Similarity: 0.76 Measured: -0.131 Predicted: -0.0933 2-Ethyl-m-xylene	Similarity: 0.75 Measured: 0.0130 Predicted: -0.0567 5-Ethyl-m-xylene