InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

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Search term: C4H6O4
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Inherent Properties, Identifiers and References

ChemSpider ID:	1078
Empirical Formula:	C₄H₆O₄
Molecular Weight:	118.088
Nominal Mass:	118 Da
Average Mass:	118.088 Da
Monoisotopic Mass:	118.026609 Da

Systematic Name:

succinic acid

SMILES:

O=C(O)CCC(=O)O

InChI:

InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

InChIKey:

KDYFGRWQOYBRFD-UHFFFAOYAC

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Wikipedia Article(s)

Succinic acid (IUPAC systematic name: butanedioic acid; historically known as spirit of amber) is a dicarboxylic acid. Succinate plays a biochemical role in the citric acid cycle. Read more... or Edit at Wikipedia...

Original Reference(s)

Data Source	External ID(s)
UsefulChem	UC0071

Disclaimer (Details...)

Supplemental Information

Links & References

Vincent et al.. Enzymatic catalysis on conducting graphite particles, Nature Chemical Biology, doi: 10.1038/NChemBio.2007.47, published online 11 November 2007.

[DOI: 10.1038/NChemBio.2007.47]

User Data

experimental physchem properties

Melting Point: 186-188

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: 186-188

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: 185 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

Boiling Point: 235

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: 235

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: 235 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

Flash Point: 206(402F)

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: 206(402F)

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

Specific Gravity: 1.56

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: 1.56

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

Solubility: Soluble in water (increasing with temperature). Soluble in alcohol, methanol

No description available

miscellaneous

Appearance: colourless odourless prisms or white crystalline powder

Visual appearance of the given substance.

Stability: Stable. Substances to be avoided include strong bases,strong oxidizing agents. Combustible.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 2260 mg kg-1, IPR-MUS LD50 2702 mg kg-1, IVN-MUS LD50 1400 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: WARNING: Causes GI injury, skin and eye irritation

See Chemical Safety

Safety: WARNING: Causes GI injury, skin and eye irritation

See Chemical Safety

Safety: Safety glasses. Adequate ventilation.

See Chemical Safety

Names and Synonyms

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

2,3-Dihydrobutanedioic acid

hydrogen succinate

Succinic Acid

1,2-Ethanedicarboxylate

1,4-Butanedioate

Dihydrofumarate

1,2-Ethanedicarboxylic acid

1,4-Butanedioic acid

1,4-BUTANEDIOIC ACID (SUCCINIC ACID)

110-15-6 [RN]

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Database ID(s)

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

14078_FLUKA

14079_FLUKA

398055_SIAL

A 12084

AI3-06297

AIDS017693

AIDS-017693

BRN 1754069

C00042

CHEBI:15741

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Predicted Properties

LogP:	ACD/LogP: -0.59 XLogP: -0.70 ALOGPS: -0.53	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-2.15	ACD/LogD (pH 7.4):	-5.13
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.477	Molar Refractivity:	23.7 cm³
Molar Volume:	83.8 cm³	Polarizability:	9.39 10^-24cm³
Surface Tension:	61.6 dyne/cm	Density:	1.408 g/cm³
Flash Point:	110.9 °C	Enthalpy of Vaporization:	52.09 kJ/mol
Boiling Point:	236.1 °C at 760 mmHg	Vapour Pressure:	0.0165 mmHg at 25°C

MeSH

MeSH Descriptor Data

MeSH Heading	Succinic Acid
Concept 1 (Preferred)	Succinic Acid
	Scope Note	A water-soluble, colorless crystal with an acid taste that is used as a chemical intermediate, in medicine, the manufacture of lacquers, and to make perfume esters. It is also used in foods as a sequestrant, buffer, and a neutralizing agent. (Hawley's Condensed Chemical Dictionary, 12th ed, p1099; McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed, p1851)
	Term	Succinic Acid
	Term	Potassium Succinate
	Term	Succinate
Allowable Qualifiers	AD AE AN AI BL CF CS CL DU EC HI IM IP ME PK PD PO RE ST SD TU TO UR CH CT AG
Registry Number	110-15-6

MeSH Tree Structures

Organic Chemicals [D02]
- Carboxylic Acids [D02.241]
  - Acids, Acyclic [D02.241.081]
    - Dicarboxylic Acids [D02.241.081.337]
      - Succinic Acids [D02.241.081.337.820]
        
        Succinic Acid [D02.241.081.337.820.600]

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.75
    Log Kow (Exper. database match) =  -0.59
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000108  (Modified Grain method)
    MP  (exp database):  188 deg C
    BP  (exp database):  235 dec deg C
    VP  (exp database):  1.91E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 7.82E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.079e+005
       log Kow used: -0.59 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.32e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0519e+005 mg/L
    Wat Sol (Exper. database match) =  83200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-012  atm-m3/mole
   Group Method:   4.06E-013  atm-m3/mole
   Exper Database: 3.57E-13  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.077E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (exp database)
  Log Kaw used:  -10.836  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8367
   Biowin2 (Non-Linear Model)     :   0.9320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6674  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4485  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8220
   Biowin6 (MITI Non-Linear Model):   0.9042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2616
 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):  0.00104 Pa (7.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00288 
       Octanol/air (Koa) model:  0.00433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0941 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7632 E-12 cm3/molecule-sec
      Half-Life =     3.871 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.314
      Log Koc:  0.800 

 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: -0.59 (expkow database)

 Volatilization from Water:
    Henry LC:  3.57E-013 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.782E+009  hours   (7.426E+007 days)
    Half-Life from Model Lake : 1.944E+010  hours   (8.101E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26e-005       92.9         1000       
   Water     34.4            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr