Misplaced Pages:WikiProject Chemicals/Chembox validation/VerifiedDataSandbox: Difference between revisions

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Revision as of 13:17, 15 February 2012 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 475758824 of page Calcium_chloride for the Chem/Drugbox validation project (updated: 'ChEMBL').← Previous edit		Revision as of 13:17, 15 February 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 472537842 of page Diethyl_phthalate for the Chem/Drugbox validation project (updated: '').Next edit →
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	{{ambox \| text = This page contains a copy of the infobox ({{tl\|chembox}}) taken from revid of page ] with values updated to verified values.}}		{{ambox \| text = This page contains a copy of the infobox ({{tl\|chembox}}) taken from revid of page ] with values updated to verified values.}}
	{{chembox		{{chembox
	\| Verifiedfields = changed
	\| Watchedfields = changed		\| Watchedfields = changed
	\| verifiedrevid = ~~458281212~~		\| verifiedrevid = 443637111
			\| ImageFile = Diethylphthalat.png
	\| Name = Calcium chloride
			\| Reference = <ref name="ILS">{{cite web\|url=http://ntp.niehs.nih.gov/ntp/htdocs/Chem_Background/ExSumPdf/Diethyl_phthalate.pdf \| work=Integrated Laboratory Systems, Inc. \| title=Chemical Information Profile for Diethyl Phthalate \| accessdate=3 March 2009 }}</ref>
	\| ImageFile = Calcium chloride CaCl2.jpg
		⚫	\| Section1 = {{Chembox Identifiers
	\| ImageFile2 = Hydrophilite.GIF
	\| ImageName = Calcium chloride
	\| IUPACName = Calcium chloride
	\| OtherNames = Calcium(II) chloride,<br />Calcium dichloride,<br />E509
⚫	\| Section1 = {{Chembox Identifiers
	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}		\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
	\| ChemSpiderID = ~~23237~~		\| ChemSpiderID = 13837303
	\| UNII_Ref = {{fdacite\|correct\|FDA}}		\| UNII_Ref = {{fdacite\|correct\|FDA}}
	\| UNII = ~~OFM21057LP~~		\| UNII = UF064M00AF
	\| ~~ChEMBL_Ref~~ = {{~~ebicite~~\|~~changed~~\|~~EBI~~}}		\| KEGG_Ref = {{keggcite\|correct\|kegg}}
			\| KEGG = D03804
	\| ChEMBL = <!-- blanked - oldvalue: 1200668 -->
			\| InChI = 1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
	\| InChI = 1/Ca.2ClH/h;2*1H/q+2;;/p-2
	\| ChEBI_Ref = {{ebicite\|correct\|EBI}}		\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
	\| ChEBI = ~~3312~~		\| ChEBI = 34698
			\| SMILES = CCOC(=O)c1ccccc1C(=O)OCC
	\| DrugBank_Ref = {{drugbankcite\|correct\|drugbank}}
			\| InChIKey = FLKPEMZONWLCSK-UHFFFAOYAV
	\| DrugBank = DB01164
			\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
	\| SMILES = ..
			\| ChEMBL = 388558
	\| InChIKey = UXVMQQNJUSDDNG-NUQVWONBAG
	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChI = 1S/~~Ca.2ClH~~/h;2*1H/~~q+2;;/p~~-2		\| StdInChI = 1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChIKey = ~~UXVMQQNJUSDDNG~~-UHFFFAOYSA-L		\| StdInChIKey = FLKPEMZONWLCSK-UHFFFAOYSA-N
⚫	\| CASNo = ~~10043~~-52-4
	\| CASNo_Ref = {{cascite\|correct\|CAS}}		\| CASNo_Ref = {{cascite\|correct\|CAS}}
		⚫	\| CASNo = 84-66-2
	\| CASOther = <br> {{CAS\|22691-02-7}} (monohydrate) <br> {{CAS\|10035-04-8}} (dihydrate) <br> {{CAS\|25094-02-4}} (tetrahydrate) <br> {{CAS\|7774-34-7}} (hexahydrate)
	\| PubChem = ~~24854~~		\| PubChem = 6781
		⚫	}}
	\| RTECS = EV9800000
		⚫	\| Section2 = {{Chembox Properties
	\| EINECS = 233-140-8
			\| Formula = C<sub>12</sub>H<sub>14</sub>O<sub>4</sub>
	\| ATCCode_prefix = A12
			\| MolarMass = 222.24 g/mol
	\| ATCCode_suffix = AA07
			\| Appearance = colourless, oily liquid
	\| ATC_Supplemental = {{ATC\|B05\|XA07}}, {{ATC\|G04\|BA03}}
			\| LogP = 2.42
⚫	}}
			\| Density = 1.12 g/cm<sup>3</sup> at 20 °C
⚫	\| Section2 = {{Chembox Properties
			\| MeltingPtC =
	\| Formula = CaCl<sub>2</sub>
			\| BoilingPtC = 295
	\| IonicMass = 110.98 g/mol (anhydrous) <br> 128.999 g/mol (monohydrate) <br> 147.014 g/mol (dihydrate) <br> 183.045 g/mol (tetrahydrate) <br> 219.08 g/mol (hexahydrate)
			\| Solubility = 1080 mg/L at 25 °C
	\| Appearance = white powder <br> ]
		⚫	}}
	\| Odor = odorless
		⚫	\| Section3 = {{Chembox Hazards
	\| Density = 2.15 g/cm<sup>3</sup> (anhydrous) <br/> 1.835 g/cm<sup>3</sup> (dihydrate)<br/> 1.83 g/cm<sup>3</sup> (tetrahydrate) <br> 1.71 g/cm<sup>3</sup> (hexahydrate)
		⚫	\| NFPA-H = 1
	\| Solubility = 74.5 g/100mL (20 °C) <br> 59.5 g/100 mL (0 °C)
		⚫	\| NFPA-F = 1
	\| SolubleOther = soluble in ], ]
		⚫	\| NFPA-R = 0
	\| MeltingPt = 772 °C (anhydrous) <br> 260 °C (monohydrate) <br> 176 °C (dihydrate) <br> 45.5 °C (tetrahydrate) <br> 30 °C (hexahydrate) <ref>Pradyot Patnaik. ''Handbook of Inorganic Chemicals''. McGraw-Hill, 2002, ISBN 0-07-049439-8</ref>
			\| MainHazards = Toxic
	\| BoilingPt = 1935 °C (anhydrous)
			\| FlashPt =
	\| pKa = 8-9 (anhydrous) <br> 6.5-8.0 (hexahydrate)
		⚫	\| LD50 = 8600 mg/kg (Rat)
	\| RefractIndex = 1.52
			\| Autoignition = }}
⚫	}}
	\| Section3 = {{Chembox Structure
	\| Coordination = ], 6-coordinate
	\| CrystalStruct = ] (deformed ]), ] <br> ] (hexahydrate)
	\| SpaceGroup = Pnnm, No. 58

	}}
⚫	\| ~~Section7~~ = {{Chembox Hazards
	\| EUClass = Irritant ('''Xi''')
	\| EUIndex = 017-013-00-2
⚫	\| NFPA-H = 2
⚫	\| NFPA-F = 0
⚫	\| NFPA-R = 1
	\| RPhrases = {{R36}}
	\| SPhrases = {{S2}}, {{S22}}, {{S24}}
⚫	\| LD50 = ~~1000~~ mg/kg (~~oral, rat~~)
	}}
	\| Section8 = {{Chembox Related
	\| OtherAnions = ]<br/>]<br/>]
	\| OtherCations = ]<br/>]<br/>]<br/>]<br/>]
	}}
	}}		}}

Revision as of 13:17, 15 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 472537842 of page Diethyl_phthalate with values updated to verified values.

WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Identifiers

CAS Number	84-66-2
3D model (JSmol)	Interactive image
ChEBI	CHEBI:34698
ChEMBL	ChEMBL388558
ChemSpider	13837303
KEGG	D03804
PubChem CID	6781
UNII	UF064M00AF
InChI InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3Key: FLKPEMZONWLCSK-UHFFFAOYSA-N InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3Key: FLKPEMZONWLCSK-UHFFFAOYAV
SMILES CCOC(=O)c1ccccc1C(=O)OCC
Properties
Chemical formula	C₁₂H₁₄O₄
Molar mass	222.24 g/mol
Appearance	colourless, oily liquid
Density	1.12 g/cm at 20 °C
Boiling point	295 °C (563 °F; 568 K)
Solubility in water	1080 mg/L at 25 °C
log P	2.42
Hazards
Occupational safety and health (OHS/OSH):
Main hazards	Toxic
NFPA 704 (fire diamond)	1 1 0
Lethal dose or concentration (LD, LC):
LD₅₀ (median dose)	8600 mg/kg (Rat)
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). Y verify (what is ?) Infobox references

Chemical compound

"Chemical Information Profile for Diethyl Phthalate" (PDF). Integrated Laboratory Systems, Inc. Retrieved 3 March 2009.