lamm-mit NIST Chemistry WebBook
Query the NIST Chemistry WebBook for thermochemical, spectral, and property data. Data are from NIST Standard Reference Database 69.
Overview
- Search by compound name, chemical formula, CAS Registry Number, or InChI/InChIKey
- Retrieve thermochemistry, IR/MS/UV-Vis spectra, gas chromatography, and basic properties
- Optional: install
nistchempyfor full programmatic search; otherwise script prints WebBook URLs for manual lookup
Usage
Search by name (requires nistchempy)
python3 {baseDir}/scripts/nistwebbook_search.py --query "water"
Look up by CAS number (requires nistchempy)
python3 {baseDir}/scripts/nistwebbook_search.py --cas "7732-18-5"
Get WebBook URL only (no nistchempy needed)
python3 {baseDir}/scripts/nistwebbook_search.py --query "methane" --url-only
Limit results
python3 {baseDir}/scripts/nistwebbook_search.py --query "ethanol" --max-results 3
Parameters
| Parameter | Description | Default |
|---|---|---|
--query |
Compound name or formula | - |
--cas |
CAS Registry Number (e.g. 7732-18-5) | - |
--max-results |
Max compounds to return | 5 |
--url-only |
Only print NIST WebBook search URL (no nistchempy) | false |
--format |
summary or json | summary |
Output
- Summary: Name, formula, CAS RN, molecular weight; links to thermochemistry/spectra on WebBook
- JSON: Structured data when using nistchempy
- Without nistchempy: script prints the WebBook search URL so users can open it in a browser
Notes
- Install for full search:
pip install nistchempy(also needs requests, bs4, pandas) - NIST does not provide an official API; nistchempy is an unofficial wrapper
- Reference: NIST Chemistry WebBook