Process Design Course 2016-17 Using the NIST, DIPPR and DDBSP databases for Finding Physical, Chemical and Thermodynamic Properties Process Design Course 2016-17 by Mordechai Shacham http://webbook.nist.gov/chemistry/ NIST – Open Access http://dippr.byu.edu/public/ DIPPR – Limited Access user: byudippr password: di2003ppr DDBSP – Installed in Room 238 Building 59 http://webbook.nist.gov/chemistry/ NIST – Open Access http://dippr.byu.edu/public/ DIPPR – Limited Access user: byudippr password: di2003ppr DDBSP – Installed in Room 238 Building 59 http://webbook.nist.gov/chemistry/ NIST – Open Access http://dippr.byu.edu/public/ DIPPR – Limited Access user: byudippr password: di2003ppr DDBSP – Installed in Room 238 Building 59

Properties of gases and liquid are measured, calculated from basic models or estimated from correlations Pure component constants: critical constants, boiling and freezing points, acentric factor Thermodynamic properties of ideal gases: enthalpy and Gibbs energy of formation and heat capacity PVT relationships: temperature, pressure, volume Thermodynamic properties: heat capacity, fugacity and departure functions Vapor pressure and enthalpy of vaporization Fluid phase equilibria Transport properties: viscosity, thermal conductivity and diffusivity

Search for Compounds in NIST

Specifying the Type of Data to be Displayed

Basic Information Concerning the Compound 2-D and 3-D structure representation

Solid Properties and Phase Change Data Temp. dependent property given in an equation Note that several values may be available for the same property

Basic Information Concerning a Different Compound

Solid Properties and Phase Change Data for Styrene Vapor pressure represented by Antoine equation. Note difference in the parameters. NIST very reliable source. Relies only on experimental data.

Constant Properties from DIPPR Change Units

DIPPR – Definition of the Properties

DIPPR – Additional Information Regarding the Data Data Type Source Type Reliability None: Data have been predicted by project staff but no reliability was assigned

DIPPR – Additional Information Regarding Data DIPPR attempts to provide full sets of data for all the compounds included by predicting properties whenever possible

DIPPR – Selection of the “Accepted” Property Value Rejected Acceptable

DIPPR – Coefficients for Temperature Dependent Property Correlations Range of validity Original Data Equation No. + Property Calculator

DIPPR – Calculator for Temperature Dependent Property (Viscosity) Property name and units Validity Range

DIPPR – Equations Used for Various Properties

DIPPR – Equations Used for Various Properties

DIPPR – Original Data for Temperature Dependent Properties

DIPPR – Changing Display Units of Properties

DDBSP – Selecting the Compounds to be Included Click to add the compound

DDBSP – Pure Compound Properties Click for details For calculation of activity coeffs.

DDBSP – Detailed Pure Compound Properties

DDBSP – Prediction of Properties Draw the 2-D structure

DDBSP – Prediction of Properties Continue Tools for drawing the 2-D structure

DDBSP – Prediction of Properties Prediction of critical properties by the Gani/Constantinous method

DDBSP – Mixture Property Prediction Equilibrium type Prediction Methods Display

DDBSP – Molecular Structure Editor - Cyclohexylamine

DDBSP – Prediction of Properties by Group Contribution Methods

DDBSP – Phase Equilibrium Results Ideal Toluene Azeotrope

The main source for correlations to estimate properties (including analysis based on experimental data), prediction methods for mixture properties Poling, B.E., Prausnitz, J.M. and O’Connell, J.P., “The Properties of Gases and Liquids”, McGraw-Hill, Fifth Ed. 2001