PREDICT

Prediction of Thermodynamic and Transport Properties

Widely Acclaimed Software for Microcomputers


During Research and Development of New Chemicals and Processes...

While Designing and Simulating Processes...

As well as for Optimizing and Troubleshooting Manufacturing Units...

PREDICT...


Featuring

More than 65 Calculation Methods for 18 Important Properties

System Property Database of More than 1000 Compounds

User Database to Store Calculated Properties for Later Reuse

Physical Property Oriented Data Regression

Complete Screen and Printer Property Plots

Interactive and User Friendly Operation

Extensive On-line Help

Flexible Input and Output Units

Direct Interface to Common Process Simulators


What is PREDICT?

PREDICT is an interactive, easy to use PC program for estimation of chemical physical properties of importance to chemical engineers. PREDICT has been widely used in the chemical industry since its introduction in 1984. To keep pace with new prediction methods that continuously appear in the literature, PREDICT is frequently updated and improved, and is now in its seventh release.

Why use PREDICT?

In all phases of chemical engineering development and design there is a need for physical properties. When this data is not readily available in the literature and there is not enough time, money, equipment, expertise, or people to measure the desired properties in the lab, they must be estimated. For most important chemical physical properties there exists an estimation method, many of which are not included in commercially available process simulators. This is where PREDICT can help.

The best method to be used for physical property prediction will depend on the compound and the type of other data available. User friendly PREDICT, with its extensive on-line HELP, will guide the user in the selection of the proper method for their application. Then with ease, PREDICT will prompt the user for any supporting data they might have and carry out the calculation. Without PREDICT, these calculations are awkward, tedious and may include interpolation of tabulated data. With PREDICT all calculations are automatically and accurately completed, with the results in tabular or graphical form.

PREDICT Gives Results in Several Useful Formats

The results can be displayed on the screen in tabular or graphical form, sent to the printer or plotter, or stored on disk for later use with a spreadsheet or other program. The predicted results can be regressed to useful physical property correlating equations. The data from PREDICT can also be exported to a format compatible with process simulators such as ASPEN.


Hardware Requirements

386 or Higher PC Microcomputer with a minimum of 2 MB RAM

Pricing Information

PREDICT Software and Documentation $199

Free Demonstration Version Available

Shipping via Federal Express $11 (Domestic), $30 (Foreign)

Purchase Orders and Company Checks Accepted for Domestic Orders

Foreign Orders Must be Prepaid in US Dollars

Prices Subject to Change Without Notice


Properties and Methods in PREDICT


Single Point Properties
Temperature Correlated Properties
Critical Temperature
  • Joback
  • Lydersen
  • Ambrose
  • Fedors
  • Klincewicz-Reid
  • Klincewicz-Reid (Simple)

Vapor Pressure
  • Joback
  • Lydersen
  • Ambrose
  • Klincewicz-Reid
  • Klincewicz-Reid (Simple)
Critical Volume
  • Joback
  • Lydersen
  • Ambrose
  • Klincewicz-Reid
  • Klincewicz-Reid (Simple)
  • Fedors
  • Pitzer
  • Halm-Stiel

Heat of Vaporization
  • Pitzer
  • Halm-Stiel
  • Watson
  • RWatson/Riedel
  • Watson/Chen
  • Watson/Joback

Acetric Factor
  • Pitzer
  • Halm-Stiel

Liquid Density
  • Gunn-Yamada
  • Halm-Stiel
  • Rackett
  • Bhirud

Riedel Factor
  • Riedel


Surface Tension
  • Brock-Bird
  • Halkim-Steinberg-Stiel
Ideal Gas Heat of Formation @ 298K
  • Benson
  • Joback
  • Franklin
  • Bond-Contribution

Liquid Viscosity
  • Morris
  • Gambill
  • Letsou-Stiel
  • Joback

Ideal Gas Free Energy of Formation @ 298K
  • Joback
  • vanKrevelen-Chermin
  • Bond-Contribution

Gas Viscosity
  • Yoon-Thodos
  • Reichenberg

Normal Boiling Point
  • Joback
  • Miller
  • Single Vapor Pressure Point

Liquid Heat Capacity
  • Bondi
  • Yaun-Stiel
  • Missenard


Ideal Gas Heat Capacity
  • Benson
  • Joback
  • Harrison-Seaton
  • Rihani-Doraiswamy


Liquid Thermal Conductivity
  • Missenard-Riedel
  • Sato-Riedel


Gas Thermal Conductivity
  • Misic_Thodos
  • Eucken

Using PREDICT to Calculate Properties

As an illustration of the operation of PREDICT, we will calculate the vapor pressure of n-propanol, using the method of Pitzer. The Pitzer method requires the supporting point properties of critical temperature and pressure and the acentric factor. We will get the critical pressure and acentric factor from the PREDICT database and will use the Lydersen Group Contribution method to estimate the critical temperature.

Calculation of every property (whether the primary property of interest or a property needed in the calculation of another) can be selected from a list of different methods. As an example, if the Pitzer method is selected for vapor presure calculation the supporting property, critical temperature, will be needed. It can be enter as a point property by the user or estimated using one of several methods in PREDICT.

To begin the calculation of vapor pressure, we select VP or [ALT][F1] from the main menu. Then we select one of the four methods shown in the vapor pressure screen. Also, notice that both the main menu and the vapor pressure menu, like all selection menus, have Help available. Here, we selected the Pitzer method by pressing P or [F3]. After selecting the property and the method we are prompted for the temperature range over which to calculate properties.

Next the supporting properties, usually point properties necessary in the calculation, must be obtained from the included database, entered directly or estimated by one of the many other methods. For our Pitzer vapor pressure example, critical temperature, critical pressure and the acentric factor are needed. For critical temperature the Lydersen prediction method is selected and the molecular groups are entered in to the groups screen.

After all of the supporting properties have been calculated or entered the resulting vapor pressure will be displayed for the temperature range we requested. Notice that all of the supporting properties are displayed, along with their source. Shown are the default units. The properties can be redisplayed in any one of several different unit sets.

The results can be printed, stored to a file, cut and pasted to other programs or displayed as a graph, see this screen. The plot can be linear or logarithmic

A complete regression system is also included. This system allows you to select from 10 common physical property temperature correlating equations. Once an equation is selected, the parameters are displayed along with the goodness of fit and complete residuals listing for all of the data used in the regression. Several different graphical displays illustrating the goodness of fit and errors as a function of temperature are also available.


Partial List of PREDICT Users
Dow Corning

Occidential Chemical

Procter & Gamble

United States Navy

Los Alamos National Laboratory

Hercules

3M Company

Eastman Kodak

Allied Signal

Oxy Petrochemical

Abbott Laboratories

Westinghouse Electric

W. R. Grace Company

GAF Corporation

Great Lakes Chemical

General Electric

Cabot Corporation

Korea Fine Chemicals (Korea)

Finchimica (Italy)

International Flavors and Fragrances

Smith Kline, Beckman Corp.

The BOC Group

Koppers Company

Howell Chemical Co.


Gates Rubber

Glaxo

Rust International

Bayer (West Germany)

ICI (England)

Jacobs Engineering

Sherex Chemical

Quest International (England)

Elf Aquitaine (France)

JGC Corp. (Japan)

Dixie Chemical

Shaffer de Mexico

Imeg Technica S.A. (Argentina)

INDSPEC Chemical

E. I. duPont

SRI International

Shell Oil

Phillips Petroleum

NASA

Amoco Production

Monsanto

Mobil

Union Carbide


Squibb

Upjohn

Mallincrodt

B.F. Goodrich

Hoechst Celanese

U.S. Food and Drug Admin.

U.S. Dept. of Energy

Canadian Dept of Transport

Lockheed Engineering

Honeywell

SANDOZ Crop Protection

Ciba-Geigy

Ethyl

TRW

American Cyanamid

BASF

UOP, Inc.

Air Products

GTE Products

Lubrizol

Pechiney (France)

Betz Laboratories

C.E.R.I. (Italy)



What the Industry has to say about PREDICT

"PREDICT is a very nicely intergrated package, I especially like the ease of which it interfaces between different property calculations. The regression feature is also very useful." Roman Wolf, W. R. Grace Corporation.

"They have done a great job with this program. This is a very useful tool for chemical process design." John Vansickle, Dow Corning Corporation.

"This program makes it easy to estimate physical properties of new or unusual organic chemicals." Mark Kipowicz, Chemputers Reviews, Chemical Engineering Magazine, April 14, 1986

"PREDICT has been a life saver, giving us needed property data when none of the process simulators could. PREDICT enabled us to complete a design that we otherwise couldn't have done." Joe Korchnak, Davy McKee Engineers


Dragon Technology, Inc.

e:mail dragon@mwsoftware.com