TEST5.1.3 results for DTXCID30418396 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 1-Propanol, 2,2-dimethoxy-

Chemical Identifiers

Preferred name: 1-Propanol, 2,2-dimethoxy-
DTXSID: DTXSID40467577
DTXCID: DTXCID30418396
CASRN: 99547-44-1
Molecular weight: 120.148

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
3.14 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	0.0194
Group contribution	0.123
Nearest neighbor	1.35
Consensus	0.496

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	0.22

*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: 0.496 1-Propanol, 2,2-dimethoxy-	Similarity: 0.76 Measured: 1.22 Predicted: 0.883 2-Methyl-2-butanol	Similarity: 0.73 Measured: 0.292 Predicted: 0.277 3-Hexanol, 3-methyl-	Similarity: 0.71 Measured: 0.792 Predicted: 0.410 2-Butanone, 3-hydroxy-3-methyl-	Similarity: 0.71 Measured: 0.502 Predicted: 0.433 Dimethylaminoethanol	Similarity: 0.71 Measured: 0.185 Predicted: 0.310 2-Ethyl-1-butanol
Similarity: 0.70 Measured: 1.61 Predicted: 1.60 tert-Butyl alcohol	Similarity: 0.70 Measured: 0.233 Predicted: -0.363 Diacetone alcohol	Similarity: 0.70 Measured: 2.23 Predicted: 2.39 1,1-Dimethoxyethane	Similarity: 0.69 Measured: -1.70 Predicted: -1.46 1,3-Butanediol	Similarity: 0.68 Measured: -2.47 Predicted: -2.75 1,2,3-Butanetriol

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	0.47

*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: 0.496 1-Propanol, 2,2-dimethoxy-	Similarity: 0.82 Measured: 1.10 Predicted: 0.563 1-Methoxy-2-propanol	Similarity: 0.80 Measured: 2.01 Predicted: 2.10 2,2-Dimethoxypropane	Similarity: 0.79 Measured: 0.934 Predicted: 0.280 2-Methyl-2-pentanol	Similarity: 0.76 Measured: 0.574 Predicted: -0.123 Ethyl lactate	Similarity: 0.76 Measured: 0.745 Predicted: 0.613 3-Methyl-3-pentanol
Similarity: 0.75 Measured: 0.505 Predicted: 0.737 2,3-Dimethylbutan-2-ol	Similarity: 0.75 Measured: -1.89 Predicted: -0.720 2-Methyl-2,4-pentanediol	Similarity: 0.75 Measured: -1.30 Predicted: -0.707 1,2-Butanediol	Similarity: 0.75 Measured: 1.88 Predicted: 2.07 tert-Amyl methyl ether	Similarity: 0.74 Measured: 0.978 Predicted: 0.573 2-Methoxyethanol