Comments (2)
alexchandel
commented on June 9, 2024
Problem is line 68158 of chemical identifier.tsv. PubChem gave a mismatched formula, weight, & smiles. (Don't expect accuracy from the govt). The smiles should be [Li+].[BH4-].
from thermo.
alexchandel
commented on June 9, 2024
It gets better. PubChem has 5 separate "compound" entries, all claiming to be lithium borohydride:
- https://pubchem.ncbi.nlm.nih.gov/compound/11996612 (non-existent)
- https://pubchem.ncbi.nlm.nih.gov/compound/20722760 (non-existent)
- https://pubchem.ncbi.nlm.nih.gov/compound/4148881
- https://pubchem.ncbi.nlm.nih.gov/compound/139038538 (high-P polymorph)
- https://pubchem.ncbi.nlm.nih.gov/compound/139046170 (high-P polymorph)
Wikipedia cites No.3, as does the ChemSpider entry with the same CAS number.
(There are also duplicated sodium aluminum hydride entries, one showing net charge and the other formal charge.)
@CalebBell I recommend deleting the CID# 20722760 row altogether, and adding a row for CID# 4148881 with the CAS# 16949-15-8.
Separately, given the number of errors & duplicates in PubChem, a chemical identifiers duplicate.tsv database should be created to alias the various duplicate CID's.
from thermo.
Related Issues (20)
- CoolProp vs thermo HOT 2
- Gas phase mixture enthalpy values decreasing with increased pressure HOT 3
- Data for CAS# 64742-48-9 (Petroleum Naptha) missing HOT 4
- Certain properties missing from nitrogen gas HOT 4
- Mixture diffusion coefficient HOT 1
- PT_surface_special fails for mixture PR78MIX due to missing Tc and Pc attributes HOT 1
- Example for P-T diagrams?
- Mercury density HOT 3
- air.lemmon2000_rho HOT 2
- ImportError: cannot import name 'horner' from 'chemicals.utils' HOT 2
- Proposal on lists/numpy array support
- Chemical serialize able HOT 3
- Issues for Zg calculation HOT 1
- SQLite Fail on threading HOT 4
- Stream generation for air - cas_id references different chemical and H_reactive is attempted to use in calculation, but is None HOT 2
- Thermo v. 0.2.26 flash_vl - Raising Exception on PH flash HOT 4
- Examples on Raoult's Law PT Flash
- Phase envelope fails for mixtures HOT 2
- HELP VaporPressure HOT 1
- Inconsistent "rhol_60Fs_mass" values for normal paraffins HOT 1
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from thermo.