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Questions tagged [databases]

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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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1answer
40 views

Where can I find reliable data for melting points of organic compounds?

I'm interested in the melting/freezing points of organic compounds, but the online literature has data that's all over the map. I can understand that especially for isomers of alkanes, pure samples ...
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1answer
37 views

What is the difference between ΔfH and H-H° in NIST–JANAF tables?

Can someone explain the difference between $Δ_\mathrm{f}H$ and $H-H^\circ$ in NIST–JANAF tables?
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0answers
27 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 ...
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0answers
49 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-...
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0answers
73 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 ...
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0answers
57 views

Where can I find example MS, IR, NMR spectra for teaching molecular spectroscopy?

I am teaching a course on analytical chemistry, and I would like to give my students MS, IR and NMR spectra to practice with. It would be ideal if they could analyze spectra in a more "realistic" way ...
2
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1answer
49 views

Help on alternative terpene names and naming schemes

I am a software developer and currently parsing data involving terpene profiles of plant samples. The data in question uses different ways of naming the same terpenes in-between samples and since this ...
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0answers
72 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 ...
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0answers
38 views

Chemical reaction equation database? [duplicate]

I want to create an automated chemical reaction solver for finding the optimal path from given reactants to desired end products. I need a database containing common chemical reaction equations, such ...
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2answers
69 views

How to find chemical market value [closed]

I would like to retrieve pricing information for specific chemicals. Is there a centralized resource for this? Edit: I want to clarify that this type of data is to conduct a techno-economic study. I ...
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0answers
22 views

Is it possible to create GC-MS data for a specific compound?

apologies if my chemistry terminology isn't quite correct, I'm a computer science student. I'm attempting to apply machine learning to GC-MS data. However, I don't have access to a large amount of ...
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1answer
196 views

Molar absorption coefficient of H2SO4(aq) for UV-vis spectrophotometry

I am wondering if there is anything in the literature that can tell me what is the molar absorptivity (i.e. molar extinction coefficient) of aqueous sulfuric acid at a given wavelength (in my case, I ...
5
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2answers
450 views

What is the correct regular expression for InChI?

When I look for a regular expression for InChI, I succeed on EBI's MIRIAM Registery website: ...
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0answers
70 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 ...
5
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2answers
60 views

Where can I find ranges of isotope abundances?

I'd like to know how much stable isotopes like $\ce{^{13}C}$, $\ce{^2H}$, $\ce{^{17}O}$ and $\ce{^{18}O}$ deviate from their natural abundances in the earth's crust among all possible compounds we may ...
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0answers
64 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, ...
5
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3answers
181 views

What is the best way to convert SMILES strings to file names?

I would like to convert SMILES strings into file names. There are many characters to avoid in file names, i.e. \/:*?"<>| or maybe even ...
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0answers
25 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.
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1answer
1k views

Free chemical reactions database

I'm creating a program, which predicts reactions of compound. So, I need a database of chemical reactions. And I need both inorganic and organic reactions. But I can't use Scifinder or Reaxys because ...
5
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1answer
134 views

Algorithm used by PubChem to determine the 2D layout assignment for Compound entries?

The PubChem database provides 2D structures for entries in its Compounds database: ftp://ftp.ncbi.nlm.nih.gov/pubchem/Compound/ (ftp link to download examples) On the page linked below, under the "...
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0answers
371 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
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1answer
112 views

Need help interpreting this data table (provided below)

I am confused about this data table. Can someone please explain how this person got a linear alkanes of differing molar masses? (I know some basics of organic chemistry, but I'm still learning.) Are ...
5
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1answer
192 views

Chemical time scales

In calculating UV/VIS spectra with computational procedures (say, TD-DFT), it is commonly assumed that the geometry of the ground-state is still valid also for the excited state due to the short time ...
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1answer
118 views

Validation of _atom_site_frac_*: Range outside of [0,1)?

I have the following cif file ...
0
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1answer
184 views

where can I find experimental compressibility factor values?

I am interested in experimental compressibility factors for various gases, such as methane and carbon monoxide. Not only for standard pressures and room temperature, but in a range from 1 to a few ...
6
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1answer
781 views

Finding cubic ice CIF files in crystal database

Could anyone please tell me where I could find the the structure of cubic ice (ice Ic) as a CIF file? I have been searching the cambridge structural database using "H2O", "water", "dihyrogen oxide" ...
4
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1answer
1k views

Is there an open Chemical database that includes GHS/CLP classifications?

I'm looking for a Chemical database that is up to date (via a firm, experts or crowdsourcing) is open and free to use (best via an API) contains the CLP/GHS classifications for chemicals I have not ...