acetic acid

Names and Identifiers

Names and Synonyms
Database ID(s)

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

214-693-4 [EINECS]

219-913-2 [EINECS]

64-19-7 [RN]

acetic acid [JAN] [ACD/IUPAC Name]

Acid, Acetic

Acide acétique [French]

Acido acetico [Italian]

AcOH [Formula]

azido azetikoa [Basque]

azijnzuur [Dutch]

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

CHEBI:15366 [DBID]

07692_FLUKA [DBID]

13669_FLUKA [DBID]

242853_SIAL [DBID]

27218_RIEDEL [DBID]

27225_RIEDEL [DBID]

318590_ALDRICH [DBID]

320099_SIAL [DBID]

33206_RIEDEL [DBID]

33209_RIEDEL [DBID]

More...

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

16.6 °C Alfa Aesar 39745, 38740, 38739, 36289, 33252, 10994

16.7 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/AC/acetic_acid.html

Experimental Boiling Point:

118.1 °C Alfa Aesar 39745, 38740, 38739, 36289, 33252, 10994

244 F (117.7778 °C) NIOSH AF1225000

118 °C Food and Agriculture Organization of the United Nations Acetic acid

118 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/AC/acetic_acid.html

Experimental Ionization Potent:

10.66 Ev NIOSH AF1225000
Experimental Vapor Pressure:

11 mmHg NIOSH AF1225000
Experimental LogP:

-0.17 Egon Willighagen http://dx.doi.org/10.1021/ci050282s

Experimental Flash Point:

40 °C Alfa Aesar 39745, 38740, 38739, 36289, 33252, 10994

103 F (39.4444 °C) NIOSH AF1225000

40 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/AC/acetic_acid.html

Experimental Freezing Point:

62 F (16.6667 °C) NIOSH AF1225000
Experimental Gravity:

20 g/mL Merck Millipore 818755

Experimental Refraction Index:

1.3721 Alfa Aesar 39745, 38740, 38739, 36289, 33252, 10994

1.366-1.377 Food and Agriculture Organization of the United Nations Acetic acid

Experimental Solubility:

Miscible NIOSH AF1225000

Miscellaneous

Appearance:

clear, colourless liquid/pungent odour Food and Agriculture Organization of the United Nations Acetic acid

Colorless liquid or crystals with a sour, vinegar-like odor. [Note: Pure compound is a solid below 62F. Often used in an aqueous solution.] NIOSH AF1225000

Toxicity:

ORL-RAT LD50 3310 mg kg-1 , IVN-MUS LD50 525 mg kg-1 Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/AC/acetic_acid.html

Safety:

CAUTION: May be harmful if swallowed Alfa Aesar 35567

DANGER: CORROSIVE, burns skin and eyes Alfa Aesar 10994, 33252, 36289, 38739, 38740, 39745, 88556

WARNING: Irritates skin and eyes Alfa Aesar 35566, 35569, 35572

First-Aid:

Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AF1225000

Exposure Routes:

inhalation, skin and/or eye contact NIOSH AF1225000

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 NIOSH AF1225000

Target Organs:

Eyes, skin, respiratory system, teeth NIOSH AF1225000

Incompatibility:

Strong oxidizers (especially chromic acid, sodium peroxide & nitric acid), strong caustics [Note: Corrosive to metals.] NIOSH AF1225000

Personal Protection:

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%) NIOSH AF1225000

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-0.322	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.11	ACD/LogD (pH 7.4):	-2.90
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	2.61	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	0	Polar Surface Area:	37.3 Å²
Index of Refraction:	1.376	Molar Refractivity:	12.879 cm³
Molar Volume:	56.175 cm³	Polarizability:	5.106 10^-24cm³
Surface Tension:	31.9169998168945 dyne/cm	Density:	1.069 g/cm³
Flash Point:	40 °C	Enthalpy of Vaporization:	23.7 kJ/mol
Boiling Point:	117.065 °C at 760 mmHg	Vapour Pressure:	13.8739995956421 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 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

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