JCSolubilityCategory

Hi All

I have a question about the JCSolubilityCategory function in JChem for Excel. In the guide its written, that its estimate the solubility of a molecule. But in my opinion it is not clear that a kind of solubility .

I'm abel to run the function. For an acide it results "low" and for more apolar ones egg. tert. butylester (same scaffold) results moderate or high. 

Can you tell me how I have to interpret the solubility?

Best 

Michael

Some Tests:

 

cyclohexan: high :D

ethanol: high

ethanol tert. butylester: high

Hi Michael,

here you can find a description about ChemAxon's interpretation of Solubility Caculation and Categories: (how we calculate the solubility and what are the solubility categories)

https://www.chemaxon.com/marvin-archive/latest/help/CALCPLUGS/Solubility-Predictor_28934563.html#SolubilityPredictor

A short extract regarding the solubility categories:

Solubility information: displays intrinsic solubility value, solubility at pH 7.4 and a qualitative solubility category. These categories are:

• low: if solubility is < 0.01 mg/ml


• moderate: if solubility is between 0.01 and 0.06 mg/ml


• high: if solubility is > 0.06 mg/ml 

Best regards,

Zsolt

Dear Michael, 

Our qualitative solubility limits are somehow arbitrary as we haven't found any limits that are universally accepted. As we know almost every researcher/company etc. has their own category limits they use. 

In regards to cyclohexane's high category, cyclohexane's published experimental solubility in water at 25 Celsius is 55mg/L (Pubchem data), which is not low compared to some drugs for example. 

However, we are open for accepting new suggestions for category limits, that would fit better to the common chemical knowledge.

Can you maybe show or send us any reference on solubility limits?

Thank you, 

Daniel