OPERA Models: Boiling Point

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Phenol, 4-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethoxy)-2-methyl-5-(1-methylethyl)-, monohydrochloride
103840-42-2 | DTXSID20146095

Model Results

Predicted value: 377 °C

Global applicability domain:  Outside

Local applicability domain index: 0.17

Confidence level: 0.43

Model Performance

QMRF

Weighted KNN model

5-fold CV (75%) Training (75%) Test (25%)
Q2 RMSE R2 RMSE R2 RMSE
0.93 22.5 0.93 22.1 0.93 22.1

Nearest Neighbors from the Training Set

Auramine

Measured: 331

Predicted: 335

Dehydrothio-4-toluidine

Measured: 434

Predicted: 418

Flurprimidol

Measured: 264

Predicted: 273

beta,beta'-Dinaphthylamine

Measured: 471

Predicted: 463

Tribenzylamine

Measured: 385

Predicted: 382