InChI=1/CHCl3/c2-1(3)4/h1H/i1D

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Inherent Properties, Identifiers and References

ChemSpider ID:	64654
Empirical Formula:	CDCl₃
Molecular Weight:	120.3838
Nominal Mass:	119 Da
Average Mass:	120.3838 Da
Monoisotopic Mass:	118.92066 Da

Systematic Name:

trichloro-deuterio-methane

SMILES:

ClC(Cl)(Cl)[2H] Copy

InChI:

InChI=1/CHCl3/c2-1(3)4/h1H/i1D Copy

InChIKey:

HEDRZPFGACZZDS-MICDWDOJEH

Std. InChI:

InChI=1S/CHCl3/c2-1(3)4/h1H/i1D Copy

Std. InChIKey:

HEDRZPFGACZZDS-MICDWDOJSA-N

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experimental physchem properties

Melting Point: -64

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: -64

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: -64

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: -64

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: -64

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: -64 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: 62

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: 62

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: 62

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: 62

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: 62

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: 61 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: 1.50

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: 1.50

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: 1.50

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: 1.50

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: 1.50

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

Refraction Index: 1.4445

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.4445

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.4445

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.4445

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.4445

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Appearance: colourless liquid

Visual appearance of the given substance.

Applications: NMR solvent

No description available

Stability: Stable. Incompatible with strong bases, alkali metals, aluminium, magnesium,strong oxidizing agents.

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

Toxicity: ORL-RAT LD50 1194 mg kg-1, ORL-MUS LD50 80 mg kg-1, IPR-MUS LD50 1000 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 lungs, eyes, skin

See Chemical Safety

Safety: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

Safety: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

Safety: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

Safety: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

Safety: Safety glasses, gloves, good ventilation. Handle as a potential carcinogen.

See Chemical Safety

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	1.76	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.76	ACD/LogD (pH 7.4):	1.76
ACD/BCF (pH 5.5):	12.7	ACD/BCF (pH 7.4):	12.7
ACD/KOC (pH 5.5):	214.66	ACD/KOC (pH 7.4):	214.66
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.445	Molar Refractivity:	21.18 cm³
Molar Volume:	79.5 cm³	Polarizability:	8.39 10^-24cm³
Surface Tension:	28.9 dyne/cm	Density:	1.512 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	29.24 kJ/mol
Boiling Point:	61.2 °C at 760 mmHg	Vapour Pressure:	200 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.52
    Log Kow (Exper. database match) =  1.97
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  189  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -63.6 deg C
    BP  (exp database):  61.1 deg C
    VP  (exp database):  1.97E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2096
       log Kow used: 1.97 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7950 mg/L (25 deg C)
        Exper. Ref:  MACKAY,D ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8630.2 mg/L
    Wat Sol (Exper. database match) =  7950.00
       Exper. Ref:  MACKAY,D ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-003  atm-m3/mole
   Group Method:   4.06E-003  atm-m3/mole
   Exper Database: 3.67E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (exp database)
  Log Kaw used:  -0.824  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.794
      Log Koa (experimental database):  2.800

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3565
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6263
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.63E+004 Pa (197 mm Hg)
  Log Koa (Exp database): 2.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-010 
       Octanol/air (Koa) model:  1.55E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-009 
       Mackay model           :  9.14E-009 
       Octanol/air (Koa) model:  1.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1065 E-12 cm3/molecule-sec
      Half-Life =   100.477 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.63E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.445E-005  L/mol-sec
  Kb Half-Life at pH 8:     340.755  years  
  Kb Half-Life at pH 7:    3407.546  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.817 (BCF = 6.56)
       log Kow used: 1.97 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00367 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.289  hours
    Half-Life from Model Lake :      105.7  hours   (4.403 days)

 Removal In Wastewater Treatment:
    Total removal:              59.81  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.14  percent
    Total to Air:               58.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42.8            2.49e+003    1000       
   Water     43.2            900          1000       
   Soil      13.8            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 192 hr

SimBioSys LASSO

Spectra

Royal Society of Chemistry