Predicted Density for 103840-42-2 from Consensus method

Predicted Density for 103840-42-2 from Consensus method

Prediction results
Endpoint Experimental value Predicted value
Density g/cm3 N/A 1.18


Individual Predictions
Method Predicted value
g/cm3
Hierarchical clustering 1.17
Group contribution 1.24
Nearest neighbor 1.13


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
CAS Structure Similarity
Coefficient
Experimental value
g/cm3
Predicted value
g/cm3
103840-42-2
(test chemical)

N/A 1.18
2354-61-2 0.88 1.14 1.16
4755-59-3 0.84 1.23 1.26
3781-28-0 0.84 1.11 1.14
1843-05-6 0.83 1.07 1.14
972-02-1 0.82 1.07 1.10
54-32-0 0.82 1.02 1.01
58-73-1 0.82 1.02 1.02
2385-81-1 0.82 1.09 1.10
3615-74-5 0.81 1.11 1.09
303-49-1 0.80 1.12 1.11


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
CAS Structure Similarity
Coefficient
Experimental value
g/cm3
Predicted value
g/cm3
103840-42-2
(test chemical)

N/A 1.18
569-65-3 0.91 1.16 1.15
437-38-7 0.91 1.09 1.09
2154-02-1 0.90 1.13 1.15
3416-26-0 0.90 1.16 1.19
3703-76-2 0.89 1.12 1.13
3733-63-9 0.88 1.11 1.12
2062-78-4 0.87 1.22 1.27
129-73-7 0.87 1.07 1.05
4066-02-8 0.87 1.09 1.08
86-42-0 0.86 1.26 1.28