Entering Molecular Structure

The Non-Databank Components dialog box appears, indicating

that your simulation has some non-databank components, for

which you can enter additional information.

1 Click Cancel.

2 Expand the Properties | Molecular Structure folder in the

Data Browser menu tree and click THIAZOLE.

The Properties | Molecular Structure | THIAZOLE | General

sheet appears:

Note: You can define the molecular structure either by using the

General Method which is based on individual atoms and bonds, or

by using the Functional Group Method in which you indicate the

functional groups specific to a particular estimation method. This

example explains how to use the General Method.

On the General sheet, specify the molecular structure of Thiazole

by listing each non-hydrogen atom and each bond. Aspen Plus

handles the hydrogen.

3 Sketch the structure of Thiazole and number all the nonhydrogen

atoms:

C = C 1 2

N5 = C4

S3

To Enter the

Molecular Structure

Information for

Thiazole

7-8 • Estimating Physical Properties for a Non-Databank Component Getting Started

Each atom will be listed twice, once as an atom that connects

(Atom 1) and once as an atom that is connected to (Atom 2).

4 Enter the following information for Atom 1:

Дата добавления: 2015-08-20