Predicted Normal boiling point for 2845-82-1 from Consensus method

Prediction results
EndpointExperimental valuePredicted value
Normal boiling point °C N/A215.37


Individual Predictions
MethodPredicted value
°C
Hierarchical clusteringN/A
Group contribution280.08
Nearest neighbor150.67


Predictions for the test chemical and for the most similar chemicals in the external test set

Note: No chemicals in the test set exceed a minimum similarity coefficient of 0.5 for comparison purposes

Predictions for the test chemical and for the most similar chemicals in the training set

If the predicted value matches the experimental values for similar chemicals in the training set (and the similar chemicals were predicted well), one has greater confidence in the predicted value.

Chemicals MAE*
Entire set 10.36
Similarity coefficient ≥ 0.5 10.96
*Mean absolute error in °C
CASStructureSimilarity
Coefficient
Experimental value
°C
Predicted value
°C
2845-82-1
(test chemical)

N/A215.37
627-70-30.65133.00123.32
65894-83-90.58208.00189.76
1120-64-50.56111.00123.34
2346-00-10.51145.00148.56