Predicted Thermal conductivity at 25 Â°C for 75-05-8 from Consensus method

Predicted Thermal conductivity at 25 Â°C for 75-05-8 from Consensus method

Prediction results
Endpoint	Experimental value	Predicted value
Thermal conductivity at 25 Â°C mW/mK	N/A	154.30

Individual Predictions
Method	Predicted value mW/mK
Hierarchical clustering	158.36
Single model	160.95
Group contribution	N/A
Nearest neighbor	143.60

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	7.05
Similarity coefficient ≥ 0.5	10.27

*Mean absolute error in mW/mK

CAS	Structure	Similarity Coefficient	Experimental value mW/mK	Predicted value mW/mK
75-05-8 (test chemical)			N/A	154.30
64-17-5		0.75	169.80	181.37
74-87-3		0.70	119.28	125.89
75-10-5		0.67	127.35	109.58
60-29-7		0.66	130.60	137.96
75-03-6		0.64	88.43	98.51
107-18-6		0.61	162.00	161.06
78-93-3		0.60	143.40	147.06
75-72-9		0.59	46.20	74.65
109-86-4		0.58	189.23	179.49
106-95-6		0.57	108.00	114.49

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	6.18
Similarity coefficient ≥ 0.5	15.47

*Mean absolute error in mW/mK

CAS	Structure	Similarity Coefficient	Experimental value mW/mK	Predicted value mW/mK
75-05-8 (test chemical)			N/A	154.30
75-07-0		0.75	187.81	151.96
75-00-3		0.74	127.00	122.65
593-70-4		0.73	116.00	117.42
74-96-4		0.72	102.52	111.74
107-13-1		0.71	165.45	156.73
67-64-1		0.70	163.30	147.40
67-56-1		0.69	206.00	169.32
75-37-6		0.68	104.08	109.01
74-83-9		0.68	95.70	112.88
67-63-0		0.68	134.40	154.89