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:

Number Type

1 C

2 C

3 S

4 C

5 N

This table associates each number with type of atom.

5 Enter the following information for Atom 2:

Number Type (generated automatically)

2 C

3 S

4 C

5 N

1 C

This table indicates which atom is connected to each of the

atoms in the first table.

6 In the Bond type column, select Double bond between atoms 1

and 2 and between 4 and 5, and select Single bond for the other

bonds.

The Properties Molecular Structure THIAZOLE General sheet

is now complete.

Getting Started Estimating Physical Properties for a Non-Databank Component 7-9

Next, enter the known property data for thiazole.

Entering Property Data

The molecular structure information is sufficient for Aspen Plus to

estimate properties. However, entering all available data will

improve the accuracy of the Aspen Plus estimation.

1 Expand the Properties | Parameters folder in the Data

Browser menu tree and click Pure Component.

The Properties | Parameters | Pure Component object manager

appears.

2 Click New.

3 In the New Pure Component Parameters dialog box, select

Scalar.

4 Enter the new name TBMW (for boiling point and molecular

weight) and click OK.

The Properties | Parameters | Pure Component | TBMW | Input

sheet appears.

5 In the Component field, click and select THIAZOLE.

6 Click the Parameters field, and select TB (normal boiling

point).

7 Click the Units field, and select C to express the boiling point

in degrees Celsius.

8 In the fourth column (under the Component field) enter 116.8.

9 Click the second cell under the Parameters column, and select

MW (molecular weight).

10 In the fourth column, enter 85.

You have entered the pure component property data for Thiazole.

To Enter Pure

Component Boiling

Point and Molecular

Weight for Thiazole

7-10 Estimating Physical Properties for a Non-Databank Component Getting Started

Next specify the coefficients for the Antoine vapor pressure

correlation.

1 Click Properties | Parameters | Pure Component in the Data

Browser menu tree.

The object manager appears. You can see that you have filled your

TBMW parameter with scalar data.

2 Click New.

3 In the New Pure Component Parameters dialog box, select

T-Dependent correlation. A tree-style of choices appears.

4 Under Liquid Vapor Pressure, select PLXANT-1 for the

Antoine vapor pressure correlation.

5 Click OK.

The Properties | Parameters | Pure Component | PLXANT-1 |

Input sheet appears.

6 Click the Components field, select THIAZOLE.

The Antoine vapor pressure correlation (also given above) is:

ln poL

i = 16.445 - 3281.0/(T+216.255)

for poL

i in mmHg, T in °C for 69 °C < T < 118°C.

You can get help on specifying the coefficients by clicking ,

then clicking PLXANT in the Parameter field near the top of this

sheet. Follow the link to Extended Antoine/Wagner.

7 Click the Temperature units field, select C.

8 Click the Property units field, select mmHg.

9 Enter the Antoine coefficients for Thiazole in the fields

numbered 1 through 9.

Field Coefficient

1 16.445

2 -3281

3 216.255

4 0

5 0

6 0

7 0

8 69

9 118

To Enter Antoine