Loren Wilson, Shell Global Solutions (US) Inc.
Purpose: Satisfy industry needs for accurate and complete thermodynamic and physical property data for process engineering in a rapidly changing business and technical environment.
Budget: Approval and funding are on a year-to-year basis. Substantial funding for on-going support is obtained from revenues from public dissemination of the Database. These revenues make up the difference between the total budget and sponsor support.
Sponsor Advantages: A sponsor of the DIPPR® Database Project (801) has all of the typical advantages of a member of a jointly-funded consortium and has unlimited internal use of the DIPPR® 801 Database which has become the industry standard for pure component physical properties.
- Sponsor representatives participate in the Project 801 steering committee which selects the chemicals, properties, and correlations that are included in the Database and determine the direction of the project.
- Sponsors have special access to the data at least two years before the data is released to the public through the Project s public disseminationactivities; in addition, the sponsor data retrieval software is much more comprehensive than the public version enabling sponsors to obtain accurate engineering data conveniently and rapidly.
- generated from public dissemination is used to support the project, thus leveraging sponsor support.
- Sponsor representatives to Project 801 have contact with more than 20 physical property data experts from other leading international companies as well as the Project Investigators and other members of the project staff.
- Sponsor representatives develop an in-depth understanding of the science of data collection and evaluation that only comes from participating in the entire process.
The annual cost for sponsorship is about the same as the annual license fee for the public version while providing the benefits enumerated above.
Technical Description: The objective of this project is to create a DIPPR® Database of Evaluated Process Design Data, which builds upon the existing DIPPR® Data Compilation of physical, thermodynamic, and transport properties for industrially important chemicals used in chemical process and equipment design. The Database consists of experimental data, estimated values where necessary, temperature-dependent correlation coefficients, references, notes, quality codes, and other information required for proper use of the Database in computer-accessible form together with software for searching, accessing, and using the data and accompanying information.
Now containing data for 32 fixed-value properties and 15 temperature-dependent properties, the DIPPR 801 database continues to expand. In the 2007 Public Release of the Database, data for 1921 industrially important compounds were included in the public version, with 2047 in the sponsor version of the database, both containing values of all 47 properties for each chemical. Although some component information may not yet be known, DIPPR 801 maintains a standard of completeness by including estimated values based on thorough review when experimental data are not available. Using fundamental SI units, the DIPPR 801 database also includes temperature-dependent correlation coefficients, applicable upper and lower temperature limits, and values computed at these limits for temperature-dependent properties.
Based on user experience and sponsor needs, the Database will be upgraded and expanded as the project progresses. Additional industrially important chemical compounds and properties will be included in each successive project year in response to sponsor requests. Previously compiled data will be improved by critical evaluation, and new experimental values will be added when appropriate.
Experimental data from other DIPPR® projects will be systematically added to the Database when such results are released to the public. These results will include both pure compound and mixture data.
New pure compound data and property estimation methods from other sources, such as published literature, theses, government reports, and vendor technical bulletins, will be systematically evaluated and incorporated as appropriate. Quality codes and recommended values will be improved by critical evaluation. Applicable temperature ranges will be expanded, by estimation if necessary, to satisfy process engineering needs.
Correlation methods, organization, format, and software for the Database will be selected jointly by the Steering Committee and the Project Investigators. Summary progress reports are distributed to all DIPPR® participants twice a year, and detailed technical reports are given to the project sponsors. The project is reviewed annually by the DIPPR® Technical Committee, which decides on contract renewal, modifications, or termination.
Dr. W. Vincent Wilding
Department of Chemical Engineering
Brigham Young University
Provo, UT 84602
Dr. Neil Giles
DIPPR 801 Project Coordinator
Brigham Young University
Provo, UT 84602
Accomplishments: In February 2007, the Database contained 2047 priority compounds available to the project sponsors. The Steering Team approved an initial public release of the Database of 193 compounds in 1983. Recent public releases have been by the following schedule:
Number of Chemicals
Public Release Date
31 January 1998
31 January 2000*
31 January 2002*
31 January 2003
2 March 2004
31 January 2005
2 March 2006
1 March 2007
1 March 2008
1 March 2009
1 March 2010
1 March 2011
* The Steering Committee voted not to release any new chemicals in 1999 and 2001.
A mechanism is provided to upgrade and expand the Database. This includes development of systematic procedures for data evaluation and selection, team review, and assignment of quality codes to data. Internal and thermodynamic consistency of the selected data are considered and checked as appropriate.
Project Sponsors get semi-annual updates via internet access to the Database and electronic copies (CD-ROM).
Public Dissemination:Either on-line or via electronic media
- On-line Access: AIChE offers the full Database combined with additional graphing, structural 3D visualization, and analysis tools over the World Wide Web. An educational version of the Database containing 100 compounds is also available free of charge to students.
- Electronic Media: AIChE distributes electronic versions (e.g., internet download and CD-ROM) of the Database to secondary distributors, to companies for internal use, and to single end-users. Software enhancements developed by BYU that add to the value of the Database in terms of search capabilities, analysis and comparison tools, and display graphics are also distributed by AIChE (DIADEM) and secondary distributors.
Sponsor Involvement in Project: Usernteraction and convenience are emphasized. Project sponsors are involved in data evaluation, selection, and upgrading. The Project Investigators are responsive to user inquiries and provide documentation to the project sponsors for the Database and for the correlation methods and computer programs used. Several project sponsors have contributed data and recommended sources of data, and a procedure has been implemented for project sponsors to submit specific additions and corrections. In addition, the interactive computer program DIADEM has been written and is available for producing standard and custom tables and plots from the Database as well as for computing physical properties from estimation techniques.
Data Review Panels of three or more Steering Team members each have been organized by classes of compounds to review the data issued to the project sponsors for quality, completeness, and consistency. A Review Panel for Data Qualification, Property Methods, and Quality Assurance has also been created to monitor procedures, correlation forms, and data on a property basis as appropriate.
When the BYU Staff has completed its task of selecting physical property data values for new compounds or revising values for compounds already existing in the Database, these data are reviewed by the appropriate Review Panel and then further reviewed by the Steering Team as a whole before being finally accepted. There is a one-year waiting period before accepted data are released for public dissemination. An exception is made for the four safety-related properties of flash point, lower flammability limit, upper flammability limit, and autoignition temperature. If any values for these properties of previously released compounds are revised, these revisions are immediately made available to the public although the normal review procedures will also subsequently be performed.
- Chemical identification
- Molecular formula
- Molecular structure
- Simplified Molecular Input Line Entry System (SMILES) formula
- Chemical Abstracts name
- IUPAC compound name
- Synonyms and abbreviations for the chemical name
- CAS registry number
- Chemical identification number for file
- References to source data: "accepted" (A); accepted but "not used" (N) in regression, or not used or "rejected" (R); "unevaluated" (U).
- Source data values
- Recommended values for fixed-value properties
- Temperature-dependent correlation coefficients for temperature-dependent properties
- Data quality codes
- Hazard properties (as available and applicable)
- Flash point
- Flammability limits
- Autoignition temperature
- Notes and explanations
- Background information
- Date chemical was added to the file
- Date of most recent revision
Properties included in Database
- Fixed-value properties:
- Molecular weight
- Critical temperature
- Critical pressure
- Critical volume
- Critical compressibility factor
- Melting point (at 1 atm)
- Triple point temperature
- Triple point pressure
- Normal boiling point
- Liquid molar volume at 25° C
- Enthalpy of formation of ideal gas at 25° C
- Gibbs energy of formation of ideal gas at 25° C & 1bar
- Absolute entropy of ideal gas at 25° C & 1 bar
- Enthalpy of formation in standard state at 25° C & 1 bar
- Gibbs energy of formation in standard state at 25° C & 1 bar
- Absolute entropy in standard state at 25° C & 1 bar
- Enthalpy of fusion at melting point
- Standard enthalpy of combustion at 25° C
- Acentric factor
- Radius of gyration
- Solubility parameter at 25° C
- Dipole moment
- van der Waals volume
- van der Waals area
- Refractive index
- Flash point
- Lower flammability limit/Temperature
- Upper flammability limit/Temperature
- Autoignition temperature
- Heat of sublimation
- Dilectric constant
- Correlation coefficients for temperature-dependent properties:
- Solid density (when appropriate)
- Liquid density
- Solid vapor pressure (when appropriate)
- Vapor pressure
- Enthalpy of vaporization (at saturation pressure)
- Solid heat capacity (when appropriate)
- Liquid heat capacity
- Ideal gas heat capacity
- Second virial coefficient
- Liquid viscosity
- Vapor viscosity
Unless otherwise noted, properties of liquids below the normal boiling point are at 1 atm, and those above the normal boiling point are at saturation conditions; solid and vapor properties are at 1 atm or low (unspecified) pressure. For fixed-value properties, quality codes, indicating source and accuracy, and references are included. For temperature-dependent properties, in addition to the quality codes and references, equation-fit statistics and the upper and lower temperature limits of applicability and values computed at these limits are included.