InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

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Inherent Properties, Identifiers and References

ChemSpider ID:	238
Empirical Formula:	C₇H₆O₂
Molecular Weight:	122.1213
Nominal Mass:	122 Da
Average Mass:	122.1213 Da
Monoisotopic Mass:	122.036779 Da

Systematic Name:

benzoic acid

SMILES:

O=C(O)c1ccccc1 Copy

InChI:

InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) Copy

InChIKey:

WPYMKLBDIGXBTP-UHFFFAOYAD

Std. InChI:

InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) Copy

Std. InChIKey:

WPYMKLBDIGXBTP-UHFFFAOYSA-N

LicenseWikipedia Article(s)

Patents

Articles

Identifiers

Names and Synonyms
Database ID(s)

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

1,2-Benzenecarboxylic acid

1,4-Benzenecarboxylic acid

1079-02-3 [RN]

214-089-0 [EINECS/ELINCS]

4-carboxybenzene

Acid, Benzoic

Acide benzoïque

Acido benzoico [Italian]

Benzoesäure

Benzoic acid

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

109479_SIAL

12353_FLUKA

18102_RIEDEL

242381_SIAL

33045_RIEDEL

33047_RIEDEL

427608_ALDRICH

47849_SUPELCO

73983_FLUKA

AI3-01680

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	1.90	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.58	ACD/LogD (pH 7.4):	-0.98
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	12.43	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.564	Molar Refractivity:	33.18 cm³
Molar Volume:	101.9 cm³	Polarizability:	13.15 10^-24cm³
Surface Tension:	48.7 dyne/cm	Density:	1.197 g/cm³
Flash Point:	111.4 °C	Enthalpy of Vaporization:	51.4 kJ/mol
Boiling Point:	249.3 °C at 760 mmHg	Vapour Pressure:	0.0122 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.87
    Log Kow (Exper. database match) =  1.87
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00298  (Modified Grain method)
    MP  (exp database):  122.4 deg C
    BP  (exp database):  249.2 deg C
    VP  (exp database):  7.00E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00643 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):  2493
       log Kow used: 1.87 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3400 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  3400 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1491.2 mg/L
    Wat Sol (Exper. database match) =  3400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  3400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   4.55E-008  atm-m3/mole
   Exper Database: 3.81E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (exp database)
  Log Kaw used:  -5.808  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9944
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0392  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7669
   Biowin6 (MITI Non-Linear Model):   0.8855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8427
 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):  0.857 Pa (0.00643 mm Hg)
  Log Koa (Koawin est  ): 7.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-006 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000126 
       Mackay model           :  0.00028 
       Octanol/air (Koa) model:  0.000935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2420 E-12 cm3/molecule-sec
      Half-Life =     8.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   103.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.49
      Log Koc:  1.161 

 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: 1.87 (expkow database)

 Volatilization from Water:
    Henry LC:  3.81E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.698E+004  hours   (707.6 days)
    Half-Life from Model Lake : 1.854E+005  hours   (7723 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.657           207          1000       
   Water     25.2            360          1000       
   Soil      74              720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 650 hr

User Data

experimental physchem properties

Melting Point: 122-123

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: 122-123

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: 122 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: 249

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: 249

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: 249

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: 249 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: 121(250F)

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: 121(250F)

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: 121 C (closed cup)

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: 1.32

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: 1.32

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

logP: 1.87

No description available

Solubility: -1.55

No description available

miscellaneous

Appearance: white crystals or powder

Visual appearance of the given substance.

Appearance: white crystal scales or needles with a faint urine, almond odour

Visual appearance of the given substance.

Stability: Stable. Combustible. Incompatible with strong bases, strong oxidizing agents, alkalies.

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

Toxicity: ORL-RAT LD50 2350 mg kg-1, ORL-MUS LD50 2370 mg kg-1, IPR-MUS LD50 1460 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: Irritates skin and eyes, harmful if swallowed

See Chemical Safety

Safety: CAUTION: May be harmful if swallowed

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety

Source: synthetic

No description available

Drug Status: USP, JAN

No description available

Therapeutic Effect: antifungal

No description available

Medical Subject Headings Classification

Spectra

RSC Databases