| name | nistwebbook |
| description | Look up chemical data from NIST Chemistry WebBook (thermochemistry, spectra, properties) |
| metadata | null |
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
nistchempy for 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