Difference between revisions of "User:AngelHerraez/Sandbox/Caffeine"

From Jmol
Jump to navigation Jump to search
(reviving this test page (images now work))
 
(6 intermediate revisions by the same user not shown)
Line 1: Line 1:
 
{{chembox
 
{{chembox
 
|  Name = Caffeine
 
|  Name = Caffeine
|  ImageFileL1 = Caffeine.svg
+
|  ImageFileL1 = Caffeine.png
 
|  ImageSizeL1 = 100px  
 
|  ImageSizeL1 = 100px  
 
|  ImageNameL1 = Hybrid skeletal structure of the caffeine molecule
 
|  ImageNameL1 = Hybrid skeletal structure of the caffeine molecule
|  ImageFileR1 = Caffeine-3D-QuteMol.png  
+
|  ImageFileR1 = Caffeine-3D.png  
 
|  ImageSizeR1 = 145px  
 
|  ImageSizeR1 = 145px  
 
|  ImageNameR1 = Space-filling model of the caffeine molecule  
 
|  ImageNameR1 = Space-filling model of the caffeine molecule  
|  ImageFile = Caffeine.JPG
 
|  ImageSize = 250px
 
|  ImageName = Anhydrous caffeine
 
 
|  IUPACName = 1,3,7-trimethyl- 1''H''-purine- 2,6(3''H'',7''H'')-dione  
 
|  IUPACName = 1,3,7-trimethyl- 1''H''-purine- 2,6(3''H'',7''H'')-dione  
 
|  OtherNames = 1,3,7-trimethylxanthine, trimethylxanthine,<br />theine, methyltheobromine  
 
|  OtherNames = 1,3,7-trimethylxanthine, trimethylxanthine,<br />theine, methyltheobromine  
| Section1 = {{Chembox Structure
+
| Section1 = {{Chembox Identifiers
| 3DStruct =
 
| CrystalStruct =
 
| Coordination =
 
| MolShape =
 
  }}
 
| Section2 = {{Chembox Identifiers
 
 
|  SMILES = C[n]1cnc2N(C)C(=O)N(C)C(=O)c12  
 
|  SMILES = C[n]1cnc2N(C)C(=O)N(C)C(=O)c12  
 
|  CASNo = 58-08-2
 
|  CASNo = 58-08-2
Line 25: Line 16:
 
|  RTECS = EV6475000  
 
|  RTECS = EV6475000  
 
   }}
 
   }}
| Section3 = {{Chembox Properties
+
| Section2 = {{Chembox Structure
|   Formula = C<sub>8</sub>H<sub>10</sub>N<sub>4</sub>O<sub>2</sub>
+
| 3DStruct = Caffeine.mol
|  MolarMass = 194.19 g/mol
+
| CrystalStruct =  
|   Appearance = Odorless, white needles or powder
+
| Coordination =  
|  Density = 1.23 g/cm<sup>3</sup>, solid
+
| MolShape = mostly planar
|  Solubility = 2.17 g/100 ml (25 °C)<br />18.0 g/100 ml (80 °C)<br />67.0 g/100 ml (100 °C)
 
|  MeltingPt = 227–228 °C (anhydrous); 234–235 °C (monohydrate)
 
|  BoilingPt = 178 °C (''[[sublimation (chemistry)|subl.]]'')
 
|  pKa = −0.13–1.22<ref>This is the pKa for protonated caffeine, given as a range of values included in {{cite book |title=Profiles of Drug Substances, Excipients and Related Methodology, volume 33: Critical Compilation of Pka Values for Pharmaceutical Substances |author=Harry G. Brittain, Richard J. Prankerd |publisher=Academic Press |year=2007 |isbn=012260833X}}</ref>
 
|  Dipole = 3.64 [[Debye|D]] (calculated)
 
  }}
 
| Section7 = {{Chembox Hazards
 
|  ExternalMSDS = [http://www.sciencestuff.com/msds/C1410.html External MSDS]
 
|  MainHazards = May be fatal if inhaled, swallowed<br />or absorbed through the skin.
 
|  NFPA-H =
 
|   NFPA-F =
 
|   NFPA-R =
 
|  FlashPt = N/A
 
|  LD50 = 192 mg/kg (rat, oral)<ref name="ld50"/>
 
 
   }}
 
   }}
 
}}
 
}}
 +
 +
This a duplicate of (part of) the ChemBox template used at Wikipedia, with an added item, '3D structure' inside the 'Structure' section.
 +
The link is inserted using standard syntax of the ChemBox template, that includes a parameter with the filename (that's why the link text is the same as the filename, just simplifying things).
 +
The link opens a small, resizable browser window (a pop-up, but only by user's action, so it should not be blocked by pop-up-blocker software) with the JmolApplet that covers the full window and resizes with it.

Latest revision as of 19:51, 13 October 2010

Caffeine
Hybrid skeletal structure of the caffeine molecule
Space-filling model of the caffeine molecule
IUPAC name
Other names 1,3,7-trimethylxanthine, trimethylxanthine,
theine, methyltheobromine
Identifiers
CAS number [58-08-2]
RTECS number EV6475000
SMILES
ChemSpider ID 2424
Structure
3D structure

Caffeine.mol

Molecular shape mostly planar
Except where noted otherwise, data are given for
materials in their standard state
(at 25 Â°C, 100 kPa)

Infobox references

This a duplicate of (part of) the ChemBox template used at Wikipedia, with an added item, '3D structure' inside the 'Structure' section. The link is inserted using standard syntax of the ChemBox template, that includes a parameter with the filename (that's why the link text is the same as the filename, just simplifying things). The link opens a small, resizable browser window (a pop-up, but only by user's action, so it should not be blocked by pop-up-blocker software) with the JmolApplet that covers the full window and resizes with it.

Contributors

AngelHerraez