MolWorks has the capability to estimate the properties
of the molecules based on "Group Contribution Method (Joback method*1)"
and "Principle of Corresponding States". You can estimate the properties
within a several seconds. MolWorks can calculate BP, FP, Tc, Pc, Vc, omega,
density, vapor pressure and so on. Quick estimation of these properties will
help you to focus the target molecules.
(*1 Joback, K. G., gS.M. thesis in chemical engineeringh, Massachusetts
Institute of Technology, Cambridge, Massachusetts, 1984.)
Let's estimate the properties of an acetaldehyde molecule.
1. Build up an acetaldehyde molecule. (Please see here for further
details)
2. Select "Estimation" from the "Properties"
menu. The Estimation frame is shown.
3. If you click the "Calculate" button
in the Estimation frame, the Functional Groups frame and the Joback Properties
frame are shown.
4. The Functional Groups frame shows the number and
kind of fragments used for estimation. In this case, one of the "-CH3" and
one of the "O=CH-" are counted.
5. The Joback Properties frame shows calculated values
such as BP, MP, Tc and so on.
6. If you click the "Show" button in
the Estimation frame, the Properties Graph frame will be shown. This frame
shows the temperature dependency graph of vapor pressure.
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