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): Step-by-Step Procedures
- User Provides: Pure compound ID, Property ID, Temperature & Pressure ranges, Uncertainty
- TDE Returns: Data needs for the proposed measurements
- Analysis Basis and Possible Conclusions
- Evaluate Proposed Measurement for Binary Mixture (Binary Mixtures): Step-by-Step Procedures
- User Provides: Binary mixture component IDs, Property ID, Phase, Temperature & Pressure ranges, Uncertainty
- TDE Returns: Data needs for the proposed measurements
- Analysis Basis and Possible Conclusions
- Recommended Measurements for Pure Compounds (Compound Summary): Step-by-Step Procedures
- User Provides: Pure compound ID
- TDE Returns: Data needs for a series of pure-component properties
- Properties Considered, Analysis Basis and Possible Conclusions
- Recommended Mixtures for UNIFAC Extension (UNIFAC Extension): Step-by-Step Procedures
- User Provides: Pairs of UNIFAC Groups with missing interaction parameters
- TDE Returns: List of candidate binary mixture components
- Analysis Basis and Output
Evaluate Proposed Measurement for Pure Compounds (Pure Compounds)
Overview and Process Steps
- Select a compound
- Specify property, experimental conditions (T and p, as needed), and uncertainty
- Submit request and view results
Analysis is based on:
- Availability of experimental data
- Availability of predicted data
- Inconsistency in experimental data
- Gaps in experimental temperature-pressure space
- Possible property derivation from other properties
- Experimental uncertainties
Possible findings:
- No experimental data + no prediction available; new data would be beneficial
- No experimental data, but prediction available; new data needed for prediction validation
- No experimental data for property, but can be derived from other properties (e.g. Hvap from vapor pressures)
- Data are available, but inconsistent; new data might resolve
- Proposed measurement will fill a gap in the existing data
- Proposed measurements will decrease the uncertainty of available data
- Measurement would not provide new information
- The proposed phase does not exist in the range specified
Evaluate Proposed Measurement for Binary Mixture (Binary Mixtures)
Overview and Process Steps
- Select mixture components, one at a time
- Specify property, experimental conditions (T and p, as needed), and uncertainty
- Submit request and view results
Analysis is based on:
- Availability of experimental data
- Gaps in experimental temperature-pressure space
- Experimental uncertainties
Possible findings returned by TDE:
- No experimental data; new data would be beneficial
- Proposed measurement will fill a gap in the existing data
- Proposed measurements will decrease the uncertainty of available data
- Measurement would not provide new information
- Proposed phase does not exist in the range specified
Recommended Measurements for Pure Compounds (Compound Summary)
Overview and Process Steps
- Select a compound
- Analysis begins automatically.
- View results
Properties Considered:
- Critical properties
- Vapor/Sublimation Pressure, Enthalpy of Vaporization
- Density (sat, liquid)
- Heat Capacity (crystal and liquid at saturation or near 101 kPa)
- Speed of Sound, Viscosity, Thermal Conductivity (liquid at saturation or near 101 kPa), and Surface Tension
Analysis is based on:
- Availability of experimental data
- Availability of predicted data
- Inconsistency in experimental data
- Gaps in experimental temperature-pressure space
- Possible property derivation from other properties
- Experimental Uncertainties
Possible findings returned by TDE for each property:
- No experimental data or prediction; new data would be beneficial
- No experimental data, but prediction available; new data needed for prediction validation
- No direct experimental data, but can be derived (e.g. enthalpy of vaporization from vapor pressure); data needed for validation
- Experimental data, but there are large gaps; data in some ranges are needed
- Extensive experimental data are available
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
- Select first UNIFAC group
- Select second UNIFAC group and first mixture component
- (Optional) Select second mixture component
- Menus will dynamically respond to selections
Analysis is based on:
- Availability in TDE of interaction parameters for pairs of UNIFAC Main Groups
Results returned by TDE: Lists of suggested components
- Component 1: The list is populated based on the presence of the selected group and absence of other complex functional groups. All compounds included in the TDE compound database are considered.
- Component 2: Same criteria as component 1.
