Questions tagged [databases]
Use for questions regarding reference requests for a databases and information about databases
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questions with no upvoted or accepted answers
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Does PubChem have stereocenter location data?
I have spent the last couple of days learning to navigate, find useful information and use the download service on the PubChem website. One of the pieces of information you can find is a stereocenter ...
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422
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Pseudo 3D skeletal structure style which emphasizes geometry
If one searches and navigates to a wiki page for, say, dichlorodifluoromethane one sees the 2D skeletal structure of the compound as below
This representation appears to be of a particular style that ...
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91
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Mapping of half-life decay for all elements/isotopes
Is there an open resource that helps illustrate all paths of decay for all isotopes (e.g. $\ce{^{99}Mo}$ decaying to $\ce{^\mathrm{99m}Tc})?$ I know the result state/transition map would be massive, ...
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48
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database for catalytic reaction mechanism
I am looking for a database containing detailed reaction mechanisms for (homogenous) catalytic reactions. Regular organic textbooks or papers generally draw some broad picture of how the mechanism may ...
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157
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Unique identifier for chemical substances?
One famous database for chemical substances is PubChem. If one reads the section about other identifiers than the PubChem ID for Ethanol one gets several CAS numbers (potentially deprecated ones as ...
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Which organic compounds have the most strongly negative enthalpies of formation?
I've been using the NIST Webbook to list organic compounds and look at their heats of formation (kJ/g, not mol). If I limit myself to three carbons, I still get over 400 results.
I can use some ...
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735
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Calculating Surface Area of Compound
Is there any way to calculate the surface area of compounds such as 2,5-dimethylhexane or 3-methylpentane? If not, is there a database that has information on surface area of these compounds (not ...
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206
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Activation energy of the reaction between magnesium carbonate and hydrochloric acid
I've been working on a project that uses some abnormal methods to calculate the activation energy using only one trial of an exothermic reaction.
However now that I've completed the lab, I want to ...
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240
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Why is the enthalpy of formation of 2,2-dimethylpentane larger than that of 2,2,3-trimethylbutane?
Firstly, it is commonly known and taught that branched alkanes are more stable than linear ones, and so have larger enthalpies of formation. But why is that the case? Are there some steric ...
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Equilibrium Constants for Diatomic Gases at High Temperatures
I'm new here and I haven't taken chemistry beyond high school, so please forgive the ignorance. I am reading a book about hypersonic aerodynamics, and I am trying to connect some chemistry knowledge ...
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191
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Spectral database in the UV-Vis/NIR and IR regime
I'm searching for a bunch of spectra (some tens), preferably with intense bands in the Vis spectrum, to play around with (calculating chromaticity, etc.).
They should range from
250 nm to 2500 nm (UV-...
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69
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Searching for a phase transition dataset for substances
Disclaimer: I'm not a chemist, just a curious engineer.
As per the title, I'm searching for a dataset (or relevant Python library) with phase transition information for different substances. Eg: water,...
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54
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Theoretic (QED) Atomic Ionization Energies Database?
The 2019 paper "QED tests with highly-charged ions" contains a survey of QED-calculated atomic ionization energies. I can manually copy the values of interest therein, but it seem that ...
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113
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API to get GHS info given substance / CAS #
Is there an API that can provide the GHS info for a given substance / CAS #?
If not, which website is the most extensive to get GHS info for a given substance / CAS # in human-readable format?
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Full list of CAS numbers?
I'm trying to find a full list of CAS Registry Numbers, but it looks like it's not in open access.
Is it a proprietary database that can't be downloaded easily?
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105
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Where to find the ChEMBL21 database in CSV format?
I come from an artificial intelligence (AI) background (and not from chemistry).
However, my Ph.D. thesis is about Deep Reinforcement Learning for drug design.
From one of the most famous papers in ...
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43
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API for molecular classification
We would like to identify an application programming interface (API) which can be fed a SMILES string, PubChem CID, IUPAC name or equivalent, which returns a set of strings corresponding to molecule ...
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40
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Online list of water of crystallisation?
I was extremely happy to recently receive a copy of the Nuffield Revised Book of Data but was somewhat disappointed to find that it did not list data on the water of crystallisation for various ...
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123
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Where can I find a downloadable database of basic physical and chemical properties?
The web has many online databases of properties of compounds locked behind search interfaces, but I can't find anything you can actually download.
I want a corpus of data that might allow me to, say, ...
- 399
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40
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Deliquescence database
I am looking for a database or printed document providing the RH0 (relative humidity above which deliquescence will occur) for inorganic salts. I've looked everywhere on the internet can find nothing.
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Automatically extracting SMILES of sub-group of larger SMILES structure?
Is there any software tool that can automatically extract SMILES of fatty acid legs of phospholipids if the SMILES of the parent lipid is given? Or any tool that can do it in InChI ?
Any advice will ...
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88
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Database of atomic crystal structure data or images of rocks and minerals?
I am looking for crystal structure images so I can redraw them in a nice form. However, I don't seem to find much searching Google.
Perhaps this is a slightly better example (searching for Quartz ...
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54
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Data for Madelung Constants
Where can I find data for the Madelung constants for various ionic compounds? Specifically, I am looking at silicon tetrachloride, yttrium (III) chloride, zirconium (IV) oxynitrate hydrate, niobium (V)...
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302
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Where can I find literature values for standard molar enthalpies of neutralization?
I'm looking for enthalpy of neutralization literature values for inorganic weak acids. NIST, PubChem, etc. don't list them. Is there somewhere else I should look?
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204
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Looking for experimental data for titration curves
I am looking for real, open source and free experimental dataset (not image, scan of table) of acid/base titration curves: pH versus titrant volume for many combination (strong/weak acid/base, ...
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189
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Experimental bond lengths and binding energies of diatomic molecules
Is it possible to find the experimental values of the bond length and the binding energy of the diatomic molecules $\text H_2$, $\text{Be}_2$, and $\text{Ar}_2$ in one source?
I found a lot of ...
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