InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1

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Inherent Properties, Identifiers and References

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ChemSpider ID:	21171080
Empirical Formula:	C¹³CH₄O₂
Molecular Weight:	61.0446
Nominal Mass:	61 Da
Average Mass:	61.0446 Da
Monoisotopic Mass:	61.024484 Da

Quick Links: Permalink Similar Isomers

Systematic Name:

acetic acid

SMILES:

InChI:

InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1

InChIKey:

QTBSBXVTEAMEQO-OUBTZVSYEH

Details...

Associated Data Sources and Commercial Suppliers

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Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Acetic acid-2-13C

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...)

Predicted Properties

LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	Å²
Index of Refraction:	1.375	Molar Refractivity:	12.87 cm³
Molar Volume:	56.1 cm³	Polarizability:	5.1 10^-24cm³
Surface Tension:	31.9 dyne/cm	Density:	1.068 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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