Physical Property Searching and Prediction

I-Lab contains 3 databases which you can search. They are: There is also software that allows you to predict the following physical chemical properties: To start a search or prediction, click on either the I-Lab button (bottom left) or the I-Lab menu option at the top and hold your mouse over 3 Phys.-Chem. Properties

Searching for pKa, LogP or Solubility

When you choose one of the three database search items a window will appear with options.

All database searches have the same Structure option.

You can choose between:      

 

All database searches have a Common option and Solubility has an extra References option.

pKa LogP
   
   
Solubility
   

If the search is successful then a window will be displayed with the data. This can be printed off or inserted into the ChemSketch window.

Prediction of Phys.Chem. Properties

When you choose one of the prediction items, some of the options display a window offering the use of a training database.

This sort of window appears for:
  • pKa
  • LogP
  • LogD
  • Aqueous Solubility (as an extra tab)
Ignore this and click on OK.  		  

The options Aqueous Solubility and Boiling Point/Vapour Pressure present extra options.

Aqueous Solubility
The choice of Aggregative State is  

  • Unknown
  • Liquid
  • Solid
  
Boiling Point Vapour Pressure Enthalpy H(vap)
       
Temperature Unit options are:
  • Celsius
  • Kelvin
  • Fahrenheit
  • Rankine
  
Pressure Unit options are:
  • mmHg
  • Torr
  • KPa
  • Bar
  • Atmos
  • psi
  Enthalpy Unit options are:
  • KJ/mol
  • Kcal/mol

After you choose your units click on OK. A window appears displaying the data. This can be printed off or inserted into the ChemSketch window.

For more information on using the other features of I-Lab, click on the appropriate link below.

ChemSketch NMR Searching and
Generating a Name Generating a Structure from a Chemical Name