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 the Journal of Chemical and Engineering Data 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/JCED-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/JCED-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