I Lab Services 

It predicts solubility values so that in most cases the reliable experimental measurements lie 

within the following solubility interval: 0.2 0.5 logarithmic units for simple compounds and 0.5 1.0 

logarithmic units for complex compounds.  However, it is still possible that some new chemical 

structures might possess new specific structural features, such as far range non covalent 

bonding, intra molecular shielding, or inter molecular association.  In such cases the discrepancy 

between a newly measured experimental value and the calculated solubility interval might occur. 

Note 

There certainly exist some structures that formally meet the aforementioned 

limitations, but cannot be calculated by the current algorithm. 

4.23 Search pK

a

 DB 

Using this module you can search through the ACD/pK

a

 database containing almost 16,000 

structures with thousands of experimental pK

a

 values under different temperatures and ionic 

strengths in purely aqueous solutions. 

You can perform searches according to various parameters: 

Chemical substructure 

Structure 

Similar structure 

Formula 

Molecular weight 

pK

a 

values 

Reference 

Temperature 

Ionic strength 

Each database entry contains the following data: 

Name 

Chemical structure 

Formula 

Molecular weight 

Ionic form 

pK

a 

values 

Corresponding references 

ACD/I Lab via ChemSketch  

User's Guide 

54