InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H

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Search term: UHOVQNZJYSORNB-UHFFFAOYAH
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Inherent Properties, Identifiers and References

ChemSpider ID:	236
Empirical Formula:	C₆H₆
Molecular Weight:	78.1118
Nominal Mass:	78 Da
Average Mass:	78.1118 Da
Monoisotopic Mass:	78.04695 Da

Systematic Name:

benzene

SMILES:

c1ccccc1 Copy

InChI:

InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H Copy

InChIKey:

UHOVQNZJYSORNB-UHFFFAOYAH

Std. InChI:

InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H Copy

Std. InChIKey:

UHOVQNZJYSORNB-UHFFFAOYSA-N

LicenseWikipedia Article(s)

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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

1,3,5-Cyclohexatriene

1076-43-3 [RN]

214-061-8 [EINECS/ELINCS]

214-321-0 [EINECS/ELINCS]

Benzeen

benzene

Benzène

Benzolo

C6H6 [Formula]

Fenzen

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

12540_FLUKA

12552_FLUKA

12553_FLUKA

154628_SIAL

270709_ALDRICH

311855_SIGMA

319953_SIAL

32212_RIEDEL

322644_SIGMA

401765_ALDRICH

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Predicted Properties

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

ACD/LogP:	2.22	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.22	ACD/LogD (pH 7.4):	2.22
ACD/BCF (pH 5.5):	28.57	ACD/BCF (pH 7.4):	28.57
ACD/KOC (pH 5.5):	383.48	ACD/KOC (pH 7.4):	383.48
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.498	Molar Refractivity:	26.25 cm³
Molar Volume:	89.4 cm³	Polarizability:	10.4 10^-24cm³
Surface Tension:	28.8 dyne/cm	Density:	0.873 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	30.72 kJ/mol
Boiling Point:	78.8 °C at 760 mmHg	Vapour Pressure:	101 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.99
    Log Kow (Exper. database match) =  2.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  87.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  5.5 deg C
    BP  (exp database):  80 deg C
    VP  (exp database):  9.48E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2000
       log Kow used: 2.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1790 mg/L (25 deg C)
        Exper. Ref:  MAY,WE ET AL. (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1339 mg/L
    Wat Sol (Exper. database match) =  1790.00
       Exper. Ref:  MAY,WE ET AL. (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-003  atm-m3/mole
   Group Method:   5.35E-003  atm-m3/mole
   Exper Database: 5.55E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.481E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (exp database)
  Log Kaw used:  -0.644  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.774
      Log Koa (experimental database):  2.780

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0296
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5291
   Biowin6 (MITI Non-Linear Model):   0.7294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0000
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6577
     BioHC Half-Life (days)     :   4.5464

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.26E+004 Pa (94.8 mm Hg)
  Log Koa (Exp database): 2.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-010 
       Octanol/air (Koa) model:  1.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.57E-009 
       Mackay model           :  1.9E-008 
       Octanol/air (Koa) model:  1.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9498 E-12 cm3/molecule-sec
      Half-Life =     5.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 0.940 (BCF = 8.712)
       log Kow used: 2.13 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00555 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9951  hours   (59.71 min)
    Half-Life from Model Lake :      84.96  hours   (3.54 days)

 Removal In Wastewater Treatment:
    Total removal:              68.94  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.11  percent
    Total to Air:               67.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.6            209          1000       
   Water     48.1            900          1000       
   Soil      14.1            1.8e+003     1000       
   Sediment  0.219           8.1e+003     0          
     Persistence Time: 169 hr

User Data

experimental physchem properties

Melting Point: 5

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: 5

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: 5

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: 5

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: 5

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: 5.5 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: 80

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: 80

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: 80

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: 80

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: 80

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: 176F

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: 80 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: -11(12F)