TEST5.1.3 results for DTXCID80228866 for TEST

TEST Model Calculation Details: Vapor Pressure

Chemical Identifiers

Preferred name: 2-nitrooctane
DTXSID: DTXSID30277708
DTXCID: DTXCID80228866
CASRN: 4609-91-0
Molecular weight: 159.229

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
0.0617 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	N/A
Group contribution	-0.791
Nearest neighbor	-1.63
Consensus	-1.21

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	0.27

*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: -1.21 2-nitrooctane	Similarity: 0.69 Measured: 0.199 Predicted: -0.410 Nitric acid, hexyl ester	Similarity: 0.67 Measured: -0.268 Predicted: -0.470 Methyl octanoate	Similarity: 0.67 Measured: 0.772 Predicted: 0.370 Octane, 1-fluoro-	Similarity: 0.63 Measured: -0.775 Predicted: -0.877 2-Ethylhexyl chloroformate	Similarity: 0.60 Measured: -0.205 Predicted: -0.573 2-Nonanone
Similarity: 0.52 Measured: -0.432 Predicted: -0.383 Nonanal	Similarity: 0.52 Measured: -2.07 Predicted: -1.89 1-Decanol

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	0.17

*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: -1.21 2-nitrooctane	Similarity: 0.66 Measured: -2.43 Predicted: -2.60 Octanoic acid	Similarity: 0.65 Measured: -1.10 Predicted: -1.15 1-Octanol	Similarity: 0.63 Measured: -1.36 Predicted: -1.42 Citronellol	Similarity: 0.62 Measured: -0.418 Predicted: -0.590 1-Bromooctane	Similarity: 0.61 Measured: -1.17 Predicted: -1.30 2-Nonanol
Similarity: 0.61 Measured: -0.638 Predicted: -0.623 2-Ethylhexyl acetate	Similarity: 0.61 Measured: -2.78 Predicted: -2.96 Nonanoic acid	Similarity: 0.61 Measured: 0.0720 Predicted: -0.197 Octanal	Similarity: 0.59 Measured: -0.0140 Predicted: -0.530 1-Octanamine	Similarity: 0.59 Measured: -1.64 Predicted: -1.50 1-Nonanol