Solubility Parameter

This is an interface to predict the solubility parameter for specified compound.

It allows the user to select the appropriate method (model) for performing the predictions, either by selecting the compound from a list (Name tab) or by providing a SMILES input (Structure tab)

Models

Currently, only an in-house model (developed by the Computational Materials Science Group) is available for predicting the solubility parameter.

Compound

You can specify one compound at a time. An autocomplete dropdown list will be shown when you click on the compound input field and name can be typed in the input field:

Degree of Polymerization (DOP)

You can select the degree of polymerization of the compounds. If the compound is not a polymer but the DOP is bigger than one, the compound will be treated as a polymer.

Clear

You can click on the Clear button to clear all compound and value fields.

Predict

Click on the Predict button to make a prediction with the entered compound and the chosen model.

Example

Predict the solubility parameter for 2-methyl-3-hexanol using the in-house model:

You get the results of both the prediction and the simulation in the output section. If our database has no data on the queried compound, we provide only the Predicted SP

You can also predict using the SMILES:

As you can see, here the Simulated SP field is left empty. On the other hand, if we have the molecule in our database, the conversion between SMILES and iupac name will be made, and the Simulated SP will also be provided: