From your pre-lab, you should have constructed a table in Excel to house your data. As you work through this portion, think about how best to organize your data for each calculation.

WebMO

Start by filling in the dipole moment for the compound in your table. From the geometry-optimized molecule, display the dipole moment and rotate the molecule to view it. Record the value of the dipole moment for each molecule.

ChemSpider

Go to http://www.chemspider.com/ to look up the following:

• Polarizability

• logP (or LogK_ow)

• Polar surface area

ChemSpider is a free chemical structure database that allows you to search using both keywords and structures. You can find a wealth of information on millions of different chemicals.

Click through the different tabs for atrazine to see the wide variety of information present in one centralized location.

You can find the polarizability, logP, and polar surface area under the Properties Predicted - ACD/Labs. As the title suggests these are predicted properties, not experimental values. The program used to predict them is called ACD/Labs.

Record the predicted polarizability, logP, and polar surface area for atrazine.

There are many different methods and programs available to calculate logP values. Read this page from ACD/Labs to explore some to the methods used: http://www.acdlabs.com/products/percepta/predictors/logp/

The tab next to Predicted – ACD/Labs is Predicted – EPISuite. This suite of programs has many different methods for calculating various partition coefficients (octanol-water, air-water, etc.). This contains both predicted and (for some compounds) experimental logP data.