NIST Chemical Properties and Spectra Reference Database

SRD 69 from the National Institute of Standards and Technology provides thermochemical, thermophysical, and spectral data for chemical species. The database includes properties like enthalpy, boiling point, ionization potential, and mass spectra. It was last updated in July 2022.

Use Cases

• Predict boiling point or enthalpy of formation for novel compounds using thermochemical property data.
• Analyze mass spectrum or IR spectrum patterns to identify chemical species from experimental data.
• Train models to correlate ionization potential and electron affinity with molecular structure descriptors like InChIKey.
• Validate computational chemistry simulations against reference values for heat capacity and entropy.

Strengths

• Data is curated by the NIST Standard Reference Data Program, an authoritative source for scientific measurements.
• Covers a wide range of chemical properties including thermochemical data, spectra, and constants for diatomic molecules.
• Includes specific data features like proton affinity, gas basicity, and appearance energy relevant for physical chemistry.

Limitations

• Data is delivered in HTML format, which is not optimal for bulk programmatic analysis and requires parsing.
• The exact scale (number of chemical species or data points) is unspecified, making it difficult to assess coverage.
• Update recency is unclear as the last system update was in mid-2022, potentially missing newer compounds.

Provenance

Source

National Institute of Standards and Technology (NIST) Standard Reference Data Program and outside contributors.

Collection Method

Organized by chemical species from maintained collections; accessible via a web search interface.

Freshness

Last system update recorded on 2022-07-29; specific update frequency is not stated.