Questions tagged [databases]

Use for questions regarding reference requests for a databases and information about databases

19 questions with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
5
votes
0answers
306 views

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 ...
3
votes
0answers
34 views

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 ...
3
votes
0answers
44 views

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 ...
3
votes
0answers
86 views

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 ...
3
votes
0answers
618 views

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 ...
2
votes
0answers
80 views

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 ...
2
votes
0answers
156 views

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-...
1
vote
0answers
13 views

SDBS database Disclaimer/Entrace page

I'm trying to learn IR spectroscopy by examining spectra of some organic compound in SDBS, a great website but the disclaimer page pops up for literally every search I do and It does not seem to have &...
1
vote
0answers
26 views

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 ...
1
vote
0answers
34 views

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 ...
1
vote
0answers
95 views

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, ...
1
vote
0answers
28 views

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.
0
votes
0answers
19 views

Molar conductivity of a strong electrolyte

In 1910, Kohlrausch showed that the dependence of the molar conductivity of strong electrolytes is well described by the following equation: $$\Lambda_m = \Lambda_m^\circ-K\sqrt{c}$$ This equation, ...
0
votes
0answers
15 views

Concentration of organic acids in lichens/rock substrates/soil (particularly oxalic and citric acid)

I am trying to design an experiment testing the efficacy of lichen acids to solubilize and mobilize nutrients from minerals in a lunar regolith simulant. My research so far indicates that oxalic acid ...
0
votes
0answers
16 views

Where to find DFT Datasets with 3D Electron Density values?

This may be dumb question. Please bear with me. Where can I find datasets with 3D electron density values and any related physical property. I have looked up the QM9 dataset as well, but since I am ...
0
votes
0answers
19 views

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?
0
votes
0answers
19 views

Doubt's regarding inputting surface reaction for Chemkin Pro

I want to simulate the reaction of a mixture of ethanol and Hydrogen Peroxide on $\ce{Pt}$ using Chemkin Pro. I want to create a surface input files which will include surface reaction mechanism of ...
0
votes
0answers
98 views

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, ...
0
votes
0answers
131 views

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 ...