Predicted Density for 103840-42-2 from Consensus method

Prediction results
EndpointExperimental valuePredicted value
Density g/cm3N/A1.18


Individual Predictions
MethodPredicted value
g/cm3
Hierarchical clustering1.17
Group contribution1.24
Nearest neighbor1.13


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 0.04
Similarity coefficient ≥ 0.5 0.02
*Mean absolute error in g/cm3
CASStructureSimilarity
Coefficient
Experimental value
g/cm3
Predicted value
g/cm3
103840-42-2
(test chemical)

N/A1.18
2354-61-20.881.141.16
4755-59-30.841.231.26
3781-28-00.841.111.14
1843-05-60.831.071.14
972-02-10.821.071.10
54-32-00.821.021.01
58-73-10.821.021.02
2385-81-10.821.091.10
3615-74-50.811.111.09
303-49-10.801.121.11


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 0.04
Similarity coefficient ≥ 0.5 0.02
*Mean absolute error in g/cm3
CASStructureSimilarity
Coefficient
Experimental value
g/cm3
Predicted value
g/cm3
103840-42-2
(test chemical)

N/A1.18
569-65-30.911.161.15
437-38-70.911.091.09
2154-02-10.901.131.15
3416-26-00.901.161.19
3703-76-20.891.121.13
3733-63-90.881.111.12
2062-78-40.871.221.27
129-73-70.871.071.05
4066-02-80.871.091.08
86-42-00.861.261.28