Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM)

Table 3 Comparison of classification results for the azeotropic behavior of mixtures calculated using OCHEM and Oprisiu[4]models

	5-Fold Cross Validation (400 mixtures)*			Test set (95 mixtures)
	OCHEM compound out	OCHEM mixture out	Oprisiu [[4]] mixture out	OCHEM mixture out	Oprisiu [[4]] mixture out
Balanced Accuracy	0.80 ± 0.04	0.78 ± 0.04	0.82	0.85 ± 0.07	0.82
Recall of zeotrops	0.77	0.77	0.78	0.74	0.73
Recall of azeotropes	0.83	0.80	0.85	0.95	0.91

*OCHEM models were developed using 465 mixtures, which also included pure compounds.

ISSN: 1758-2946