GUIDELINES FOR REPORTING OF NEW EXPERIMENTAL PROPERTY DATA

The following is a summary of the major IUPAC recommendations (Pure Appl. Chem., Vol. 84, No. 8, pp. 1785–1813, 2012) in outline form. The requirements of Thermochimica Acta conform with these recommendations.

• Article Title

  • Presence of new experimental data in the article should be clear

  • Properties measured and the chemical systems should be named, if practical

• Abstract

  • Chemical systems and properties measured should be summarized

• Chemical Sample Information

  • IUPAC systematic name and chemical formula are required

  • Include structural drawings for complex molecules

  • Inclusion of the CASRN is optional, but highly recommended

  • Sources of chemical samples must be given

  • A numerical sample purity must be given ("reagent grade" or "puriss" is inadequate)

    • Purities of pure components must be based on analytical methods (Note: Comparisons of measured properties with the literature cannot be used as a measure of chemical purity.)

  • A Chemical Sample Table is encouraged (See http://trc.nist.gov/TCA-Support.html for examples.)

• Apparatus and Experimental Procedures

  • New Apparatus

    • Sufficient detail should be provided for the reader to judge:

      • appropriateness of the methodology
      • quality of the anticipated results

    • The controlled environment and the measuring systems should be described

    • Measurements should be traceable to National Measurement Institute (NMI) standards, where possible (temperature, pressure, voltage, resistance, etc.)

    • Report measurements for standard chemical systems to demonstrate performance

  • Existing Apparatus

    • Summarize the experimental method with focus on uncertainty impacts
    • Provide a short description of (or cite) validating experiments

  • Commercial Apparatus

    • Summarize the underlying principles with focus on uncertainty impacts

    • The manufacturer and equipment model number should be provided, but this is not an adequate description of the apparatus

    • Provide a description of validating experiments

• Numerical Experimental Results: Stand-Alone Tables

  • Examples of well-constructed stand-alone tables for common data types are available online: http://trc.nist.gov/TCA-Support.html

  • Terminology

    • Names of all properties, variables, and constraints should be written out in the table heading (e.g., temperature T, rather than simply T)

    • IUPAC (Green Book) recommendations must be followed

    • Only SI units should be used

  • Reporting of all Properties, Variables, Constraints

    • All values must be reported in accord with the Gibbs phase rule

    • Values of variables should not be implied or reported in the text

    • Report the experimental pressure, where appropriate, even if all measurements were made near 0.1 MPa

  • Identification of Phases

    • All co-existing phases must be identified, including chemical identification of crystalline phases

  • Reporting of Composition

    • Mole fraction, mass fraction, or molality should be used

    • All compositions must be defined completely in the table

    • If molality is used, the solvent must be defined clearly

    • Amount concentration (formerly molarity) and volume fraction should not be used as expressions of composition. If used, mole fraction, mass fraction, or molality must also be given.

  • Uncertainties

    • Uncertainties must be included in the data tables for all properties, variables, and constraints

      • Uncertainties can be included as footnotes or in the body of the table, as needed

    • The standard uncertainty u(φ) or relative standard uncertainty u_r(φ) = u(φ)/|φ| must be included for all variables and constraints. (Here, φ represents a variable or constraint.)

    • The combined expanded uncertainty U(φ) or relative combined expanded uncertainty U_r = U(φ)/|φ| (with level of confidence = 0.95) should be reported for properties

    • For phase equilibrium studies, the standard uncertainty u(φ) or relative standard uncertainty u_r(φ) only should be given for all quantities; however, ur must not be used for temperature

  • Derived Data

    • Reporting of primary experimental data and derived data in a single table should be limited to that required for the scientific discourse of the article

    • Reporting of primary experimental data and derived data in a single table should be limited to that required for the scientific discourse of the article

• Comparisons with Previously Published Data

  • Authors are expected to complete a detailed literature search

    • Note 1: The free online tool ThermoLit: The NIST Literature Report Builder for Thermophysical and Thermochemical Property Measurements is available to aid this process.
      See: http://trc.nist.gov/thermolit/

    • Note 2: This web application provides free and open access to literature information contained in the NIST/TRC SOURCE Data Archive, and provides an easy-to-use tool for generation of a NIST Literature Report in PDF format. The tool is intended to aid researchers and reviewers in determining relevant literature sources for a given experimental measurement; however, it is not intended to replace the comprehensive literature review required by all journals, and no guarantee is made regarding completeness of the information provided.

  • Comparisons must be provided with previously published values

    • Comparisons for properties with state variables should be shown graphically in the form of deviations from a particular model or fitted equation