Help Documentation

This web application provides several tools to aid researchers in selecting thermophysical systems for study. Analyses are performed using the algorithms incorporated into ThermoData Engine (TDE) [J. Chem. Inf. Model. 2011, 51, 181-194].

The tools are:

Evaluate Proposed Measurement for Pure Compounds (Pure Compounds)

Overview and Process Steps

  1. Select a compound
  2. Specify property, experimental conditions (T and p, as needed), and uncertainty
  3. Submit request and view results

Analysis is based on:

Possible findings:

Evaluate Proposed Measurement for Binary Mixture (Binary Mixtures)

Overview and Process Steps

  1. Select mixture components, one at a time
  2. Specify property, experimental conditions (T and p, as needed), and uncertainty
  3. Submit request and view results

Analysis is based on:

Possible findings returned by TDE:

Recommended Measurements for Pure Compounds (Compound Summary)

Overview and Process Steps

  1. Select a compound
  2. Analysis begins automatically.
  3. View results

Properties Considered:

Analysis is based on:

Possible findings returned by TDE for each property:

In addition, property measurements are suggested to aid development of a high-precision Helmholtz equation of state. If such an equation of state has already been developed and included the REFPROP properties database, this will be stated.

Recommended Mixtures for UNIFAC Extension (UNIFAC Extension)

The UNIversal Functional Activity Coefficient (UNIFAC) method [AIChE J. 1975, 21, 1086-1099] is a group contribution method in wide usage for the estimation of activity coefficients in liquid mixtures. Since its initial publication, many authors have published expansions of the original capabilities of the model. This service attempts to suggest binary systems where data from liquid-liquid and vapor-liquid equilibrium measurements would allow for determination of missing binary interaction parameters. In addition to the original chemical decompositions, this service considers several extensions to the basis set [Ind. Eng. Chem. Res. 1991, 30, 2352-2355; Ind. Eng. Chem. Res. 2002, 41, 2047-2057; Ind. Eng. Chem. Res. 2003, 42, 183-188] as well as considering whether a corresponding parameter exists in NIST-KT-UNIFAC [Fluid Phase Equilibria 2011, 309, 68-75].

Overview and Process Steps

  1. Select first UNIFAC group
  2. Select second UNIFAC group and first mixture component
  3. (Optional) Select second mixture component
  4. Menus will dynamically respond to selections

Analysis is based on:

Results returned by TDE: Lists of suggested components

Note that not all undetermined group combinations will have associated compound suggestions, based upon data availability in the underlying database.