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

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ChemSpider ID:	171
Empirical Formula:	C₂H₄O₂
Molecular Weight:	60.052
Nominal Mass:	60 Da
Average Mass:	60.052 Da
Monoisotopic Mass:	60.021129 Da

Quick Links: Permalink Similar Isomers Wikibox

Systematic Name:

acetic acid

SMILES:

O=C(O)C Copy

InChI:

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

InChIKey:

QTBSBXVTEAMEQO-UHFFFAOYAR

Std. InChI:

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) Copy

Std. InChIKey:

QTBSBXVTEAMEQO-UHFFFAOYSA-N

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Open/Free Access Articles

A. J. Cruz-Cabeza, S. Karki, L. Fábián, T. Friščić, G. M. Day and W. Jones. Predicting stoichiometry and structure of solvates , Chem. Commun., 2010

[DOI: 10.1039/b922955h]

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions , J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices , J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors , J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

Supplemental InformationDisclaimer

User Data

experimental physchem properties

Melting Point: 16.6

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 16.6

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

units:

Melting Point: 16.6

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

units:

Melting Point: 16.6

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

units:

Melting Point: 16.6

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

units:

Melting Point: 16.6

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

units:

Melting Point: 16.7 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

units:

Boiling Point: 118.1

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 118.1

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units:

Boiling Point: 118.1

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units:

Boiling Point: 118.1

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units:

Boiling Point: 118.1

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units:

Boiling Point: 118.1

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units:

Boiling Point: 244F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units:

Boiling Point: 118°

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units: °C

Boiling Point: 118 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units:

Flash Point: 40(104F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 40(104F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

units:

Flash Point: 40(104F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

units:

Flash Point: 40(104F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

units:

Flash Point: 40(104F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

units:

Flash Point: 40(104F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

units:

Flash Point: 103F

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

units:

Flash Point: 40 C

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

units:

Freezing Point: 62F

No description available

Specific Gravity: 1.049

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.049

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.049

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.049

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.049

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.049

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.05

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.049

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.3721

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.3721

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.3721

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.3721

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.3721

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.3721

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.366-1.377

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

logP: -0.17

No description available

Solubility: Miscible

No description available

Ionization Potential: 10.66 eV

No description available

instrument:
- manufacturer:
- model:
conditions:
- temperature:
- pressure:
- pH:
units:

Vapor Pressure: 11 mmHg

No description available

instrument:
- manufacturer:
- model:
conditions:
- temperature:
- pressure:
- pH:
units:

miscellaneous

Appearance: Colorless liquid or crystals with a sour, vinegar-like odor. [Note: Pure compound is a solid below 62F. Often used in an aqueous solution.]

Visual appearance of the given substance.

Appearance: clear, colourless liquid/pungent odour

Visual appearance of the given substance.

Toxicity: ORL-RAT LD50 3310 mg kg-1 , IVN-MUS LD50 525 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

Safety: WARNING: Irritates skin and eyes

See Chemical Safety

Safety: WARNING: Irritates skin and eyes

See Chemical Safety

Safety: CAUTION: May be harmful if swallowed

See Chemical Safety

Safety: WARNING: Irritates skin and eyes

See Chemical Safety

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, nose, throat; eye, skin burns; skin sensitization; dental erosion; black skin, hyperkeratosis; conjunctivitis, lacrimation (discharge of tears); pharyngeal edema, chronic bronch itis

No description available

Target Organs: Eyes, skin, respiratory system, teeth

No description available

Incompatibilities and Reactivities: Strong oxidizers (especially chromic acid, sodium peroxide & nitric acid), strong caustics [Note: Corrosive to metals.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact (>10%) Eyes: Prevent eye contact Wash skin: When contaminated (>10%) Remove: When wet or contaminated (>10%) Change: No r ecommendation Provide: Eyewash (>5%), Quick drench (>50%)

No description available

Names and Synonyms

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

1186-52-3 [RN]

212-059-1 [EINECS/ELINCS]

214-693-4 [EINECS/ELINCS]

219-913-2 [EINECS/ELINCS]

2570-63-0 [RN]

758-12-3 [RN]

Acetic acid

Acid, Acetic

Acide acetique [French]

Acide acétique

Acido acetico [Italian]

AcOH [Formula]

Azijnzuur [Dutch]

CH3COOH [Formula]

Essigsäure

Octowy kwas [Polish]

Vinegar [Wiki]

13075-28-0 [RN]

142-71-2 [RN]

142-72-3 [RN]

157090-22-7 [RN]

1600-27-7 [RN]

200-580-7 [EINECS/ELINCS]

207004-55-5 [RN]

22306-37-2 [RN]

25114-58-3 [RN]

301-04-2 [RN]

373-02-4 [RN]

4-02-00-00094 (Beilstein Handbook Reference) [Beilstein]

506007 [Beilstein]

543-80-6 [RN]

543-90-8 [RN]

543-94-2 [RN]

557-34-6 [RN]

563-63-3 [RN]

563-68-8 [RN]

64-19-7 [RN]

68475-71-8 [RN]

71-48-7 [RN]

77671-22-8 [RN]

9035-69-2 [RN]

917-70-4 [RN]

Acetasol [Wiki]

Acetic acid [JAN]

Acetic acid glacial

ACETIC ACID, GLACIAL

Acide acetique [French]

Acido acetico [Italian]

Aci-Jel

ACY

Azijnzuur [Dutch]

BRN 0506007

Cromosan

D019342

Essigsaeure [German]

Ethanoic acid

Ethylic acid

Glacial acetic acid

Glacial, Acetic Acid

Kyselina octova [Czech]

Kyselina octova [Czech]

Methanecarboxylic acid

Octan barnaty

Octowy kwas [Polish]

Otic Domeboro

Otic Tridesilon

Pyroligneous acid

UN2789

UN2790

Database ID(s)

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

07692_FLUKA

13669_FLUKA

242853_SIAL

27218_RIEDEL

27225_RIEDEL

318590_ALDRICH

320099_SIAL

33206_RIEDEL

33209_RIEDEL

338826_SIAL

34254_RIEDEL

34255_RIEDEL

34256_RIEDEL

380121_SIAL

38050_RIEDEL

38051_RIEDEL

40209_RIEDEL

40273_RIEDEL

45725_FLUKA

45726_FLUKA

45727_FLUKA

45730_FLUKA

45732_FLUKA

45754_FLUKA

46928_SUPELCO

49199_FLUKA

537020_SIAL

71251_FLUKA

A6283_SIAL

A8976_SIAL

A9967_SIAL

AI3-02394

bmse000191

C.I. 77185

C00033

Caswell No. 003

CCRIS 5952

CHEBI:15366

D00010

EPA Pesticide Chemical Code 044001

FEMA No. 2006

FEMA Number 2006

HSDB 40

LMFA01010002

MFCD00036152

NCIOpen2_000659

NCIOpen2_000682

NSC 132953

NSC111201

NSC112209

NSC112210

NSC112211

NSC112212

NSC112213

NSC112214

NSC115870

NSC127175

NSC127177

NSC132953

NSC215199

NSC370498

NSC406306

NSC75794

NSC75795

NSC75796

NSC75797

NSC75798

NSC75799

NSC75801

NSC77163

NSC77459

NSC78410

W200603_ALDRICH

W200611_ALDRICH

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	-0.29	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.07	ACD/LogD (pH 7.4):	-2.86
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	2.73	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	0	Polar Surface Area:	26.3 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:	40 °C	Enthalpy of Vaporization:	23.7 kJ/mol
Boiling Point:	117.1 °C at 760 mmHg	Vapour Pressure:	13.9 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.09
    Log Kow (Exper. database match) =  -0.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16.6 deg C
    BP  (exp database):  117.9 deg C
    VP  (exp database):  1.57E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.759e+005
       log Kow used: -0.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7137e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-007  atm-m3/mole
   Group Method:   2.94E-007  atm-m3/mole
   Exper Database: 1.00E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.856E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (exp database)
  Log Kaw used:  -5.388  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.218
      Log Koa (experimental database):  4.310

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7916
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4311  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1467  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7151
   Biowin6 (MITI Non-Linear Model):   0.8750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9433
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.09E+003 Pa (15.7 mm Hg)
  Log Koa (Exp database): 4.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-009 
       Octanol/air (Koa) model:  5.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-008 
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  4.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6220 E-12 cm3/molecule-sec
      Half-Life =    17.196 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.17 (expkow database)

 Volatilization from Water:
    Henry LC:  1E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       4538  hours   (189.1 days)
    Half-Life from Model Lake : 4.957E+004  hours   (2065 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.69            347          1000       
   Water     35.7            208          1000       
   Soil      61.6            416          1000       
   Sediment  0.0621          1.87e+003    0          
     Persistence Time: 346 hr

Spectra

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