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Author: Subject: Where I can find a downlable chemical database?
Blunotte
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[*] posted on 17-4-2015 at 03:03
Where I can find a downlable chemical database?


As in header, I'm searching a downlable database with phisical informations (Name, Formula, MM, MP, BP, CAS, solubility, etc etc etc), for a label project.
I hope that somebody can help me
Thank you very much




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j_sum1
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[*] posted on 17-4-2015 at 03:18


Individual data values are easy enough to find. I find wikipedia as good as anything.
A database -- I dunno. There's gotta be something. A lot depends on precisely what range of chemicals you are looking at.
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Blunotte
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[*] posted on 17-4-2015 at 03:29


I need a database of chemical compounds, to create a program that prints the labels for users of the forum.

I'm not interested individual values, I look for something like a downable table :)




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j_sum1
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[*] posted on 17-4-2015 at 03:43


Yeah. I figured that. I have been reading your labelling thread. Some nice ideas.

The question is still open as to exactly what range of chemicals are you looking at.

I know that for my small limited lab it would be quicker to look up individual values and build my own spreadsheet than it would be to track down a sizeable database, arrange the format of the database into a configuration that suited my purposes, filter out the values I didn't need, and then check the results. (There is some discrepancy among published values for a large number of chemicals.)

Now, that's just me and my situation. Yours may well be different. And it sounds like you want to have something that you can give to others too. It sounds like you need something in between wikipedia's individual values and CRC's extensive tables. And you want it in a nice digital format that you can access easily.
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Blunotte
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[*] posted on 17-4-2015 at 06:23


Hem...
Yes :)

The range it's not a problem: more it's better :)




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Dany
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[*] posted on 17-4-2015 at 08:01


One of the most reliable database is The NIST webbook, try it

http://webbook.nist.gov/chemistry/name-ser.html

Dany.
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AvBaeyer
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[*] posted on 17-4-2015 at 18:54


In all likelihood the type of database you are looking for will be hidden behind a paywall. A good example of what you seem to want is the Beilstein database (current name and owner escape me at this senior moment). Also, SciFinder will give you the information you need but perhaps not in the exact format you want - again pay to play. (If you join the American Chemical Society you get limited free access to SciFinder.) In the free area, the online catalogs of various chemical companies will also give you the information, for example, Aldrich. You would have to extract the data from each catalog and build your own database. There also is or used to be something called the Available Chemicals Directory which was a searchable collection of all chemical catalogs. Access used to be part of the ChemDraw suite of programs. I do know that such a feature is included in SciFinder. ChemSpider has lots of useful information but needs to be searched for each particular compound.

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CrimpJiggler
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[*] posted on 19-4-2015 at 11:10


Quote: Originally posted by Blunotte  
I need a database of chemical compounds, to create a program that prints the labels for users of the forum.

I'm not interested individual values, I look for something like a downable table :)


What language are you writing the program in? I made a PHP spider for ripping this kinda data from wikipedia and loading it into a MySQL database, I can make you a spider for ripping data from an online database if you want.

BTW what do you mean by labels?

[Edited on 19-4-2015 by CrimpJiggler]
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chemic_oll
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[*] posted on 23-4-2015 at 23:14


Most likely not in the format you require but could be of use should CrimpJiggler have some software to extract the information

http://www.molbase.com/en/index.html
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essimage.com
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[*] posted on 26-4-2015 at 19:30


:)
Well that depends when you need it, and can you read access 2007 files.
I have about 8,000 compounds in my database but most record are not complete at this time.
Most have at least the name, the mol. form. and CAS id right now, some have a lot more data.
let me know if you are interested.
At some point I will be exporting the tables into SQL 2010, but for now its easier to carry 1 access file while I finish it.
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[*] posted on 3-5-2015 at 17:24


I'm very motivated about finding such a database, as I currently have to enter all the data for my labels, about nine different variables for each chemical. Currently I get most of this info off Wikipedia.
It seems like most databases out their are either bad or very pricey, so why don't we try and creating our own?
I've experimented with using Dbpedia, but Wikipedia is too unorganized. Maybe someone more experienced at coding could try this? I've also heard of using a python Wikipedia import? Or even manually entering data into a collaborative database?




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