Technical Support Forum Index
Technical Support Forum
Access ChemAxon scientists and developers here. For registration and login issues contact website support.

Support Ticket System is replacing forum

This forum was converted into a searchable archive. You cannot add posts here any more. For support please use our new Ticket System.

Create your first ticket
JCSolubilityCategory
To watch this topic for replies  Register (enables digests) or give email address:
This topic is locked: you cannot edit posts or make replies.
Display posts from previous:   
    View previous topic :: View next topic    
Author Message
Michael

Joined: 11 Nov 2016
Posts: 4

View user's profile

Back to top
Link to postPosted: Fri Dec 16, 2016 4:58 pmPost subject: JCSolubilityCategory Reply with quote

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

Michael

Joined: 11 Nov 2016
Posts: 4

View user's profile

Back to top
Link to postPosted: Fri Dec 16, 2016 5:07 pmPost subject: Re: JCSolubilityCategory Reply with quote

Some Tests:

 

cyclohexan: high :D

ethanol: high

ethanol tert. butylester: high

Zsolt
ChemAxon personnel
Joined: 18 Jun 2010
Posts: 70

View user's profile

Back to top
Link to postPosted: Mon Dec 19, 2016 8:58 amPost subject: JCSolubilityCategory Reply with quote

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

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
Posts: 315

View user's profile

Back to top
Link to postPosted: Mon Dec 19, 2016 3:38 pmPost subject: Reply with quote

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

This topic is locked: you cannot edit posts or make replies.
Page 1 of 1


To watch this topic for replies   Register (enables digests) or give email address  
Jump to:  
You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot vote in polls in this forum
You cannot attach files in this forum
You can download files in this forum