InChI=1/C

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Inherent Properties, Identifiers and References

ChemSpider ID:	4575370
Empirical Formula:	C
Molecular Weight:	12.0107
Nominal Mass:	12 Da
Average Mass:	12.0107 Da
Monoisotopic Mass:	12 Da

Systematic Name:

carbon

SMILES:

C Copy

InChI:

InChI=1/C Copy

InChIKey:

OKTJSMMVPCPJKN-UHFFFAOYAS

Std. InChI:

InChI=1S/C Copy

Std. InChIKey:

OKTJSMMVPCPJKN-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	1.09	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	11.28 kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	205000 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.78
    Log Kow (Exper. database match) =  1.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -62.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -152.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E+005  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -182.4 deg C
    BP  (exp database):  -161.5 deg C
    VP  (exp database):  4.66E+05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2610
       log Kow used: 1.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  22 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  428.49 mg/L
    Wat Sol (Exper. database match) =  22.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-001  atm-m3/mole
   Group Method:   6.58E-001  atm-m3/mole
   Exper Database: 6.58E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.146E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (exp database)
  Log Kaw used:  1.430  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  -0.340
      Log Koa (experimental database):  -0.380

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7399
   Biowin2 (Non-Linear Model)     :   0.9416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1637  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8246  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6648
   Biowin6 (MITI Non-Linear Model):   0.8891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5033
     BioHC Half-Life (days)     :   3.1866

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.21E+007 Pa (4.66E+005 mm Hg)
  Log Koa (Exp database): -0.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-014 
       Octanol/air (Koa) model:  1.02E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-012 
       Mackay model           :  3.86E-012 
       Octanol/air (Koa) model:  8.19E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0069 E-12 cm3/molecule-sec
      Half-Life =  1559.182 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.203
      Log Koc:  0.624 

 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 = 0.139 (BCF = 1.378)
       log Kow used: 1.09 (expkow database)

 Volatilization from Water:
    Henry LC:  0.658 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.093  hours
    Half-Life from Model Lake :      2.093  hours

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.61  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.28  percent
    Total to Air:               99.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56.8            3.74e+004    1000       
   Water     42.6            360          1000       
   Soil      0.502           720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 144 hr

User Data

experimental physchem properties

Melting Point: ca. 3750 (sublimes)

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: 3727 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

Melting Point: 3650 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

Melting Point: 3652 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: Sublimes

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: ca. 5000 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

Boiling Point: 4200 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

Specific Gravity: 1.8-2.1

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: Insoluble

No description available

Vapor Pressure: 0 mmHg (approx)

No description available

miscellaneous

Appearance: Black, odorless solid.