Predicted Flash point for 17182-43-3 from Consensus method

Prediction results
EndpointExperimental valuePredicted value
Flash point °C N/A89.12


Individual Predictions
MethodPredicted value
°C
Hierarchical clustering82.21
Group contribution109.35
Nearest neighbor75.80


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

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

Chemicals MAE*
Entire set 16.91
Similarity coefficient ≥ 0.5 13.48
*Mean absolute error in °C
CASStructureSimilarity
Coefficient
Experimental value
°C
Predicted value
°C
17182-43-3
(test chemical)

N/A89.12
599-99-50.96129.7078.55
75-80-90.9099.7083.50
617-33-40.7769.5065.36
1729-67-50.7271.1075.64
3674-13-30.7091.0077.16
96-11-70.7093.0078.19
78-74-00.6967.6066.92
600-00-00.6660.0061.53
107-80-20.6348.8046.83
3252-43-50.6231.9057.86


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 14.53
Similarity coefficient ≥ 0.5 8.81
*Mean absolute error in °C
CASStructureSimilarity
Coefficient
Experimental value
°C
Predicted value
°C
17182-43-3
(test chemical)

N/A89.12
75-96-70.8897.0089.37
115-17-30.8765.0066.55
558-13-40.8565.4162.78
594-15-00.8452.8051.69
14476-30-30.8171.7070.44
464-10-80.8148.1077.66
353-54-80.7816.5040.98
3675-69-20.7883.9082.44
594-18-30.7636.2040.75
75-95-60.76120.30106.42