InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

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Search term: DNIAPMSPPWPWGF-UHFFFAOYAE
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Inherent Properties, Identifiers and References

ChemSpider ID:	13835224
Empirical Formula:	C₃H₈O₂
Molecular Weight:	76.0944
Nominal Mass:	76 Da
Average Mass:	76.0944 Da
Monoisotopic Mass:	76.052429 Da

Systematic Name:

propane-1,2-diol

SMILES:

CC(O)CO

InChI:

InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

InChIKey:

DNIAPMSPPWPWGF-UHFFFAOYAE

Std. InChI:

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

Std. InChIKey:

DNIAPMSPPWPWGF-UHFFFAOYSA-N

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Wikipedia Article(s)

Propylene glycol, also called 1,2-propanediol or propane-1,2-diol, is an organic compound (a diol or double alcohol) with formula C₃H₈O₂ or HO-CH₂-CHOH-CH₃. It is a colorless, nearly odorless, clear, viscous liquid with a faintly sweet taste, hygroscopic and miscible with water, acetone, and chloroform. The compound is sometimes called α-propylene glycol to distinguish it from the isomer propane-1,3-diol HO-(CH₂)₃-OH, also called β-propylene glycol. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions, J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

Wahlen Joos. Glycol-modified molybdate catalysts for efficient singlet oxygen generation from hydrogen peroxide, Chemical Communications, 2007

[DOI: 10.1039/b704238h]

D’Hondt Els. Catalytic glycerol conversion into 1,2-propanediol in absence of added hydrogen, Chemical Communications, 2008

[DOI: 10.1039/b812886c]

User Data

experimental physchem properties

Melting Point: -60

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: -60

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: -60 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: 186-188

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: 186-188

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: 188

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: 187 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: 107(225F)

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: 107(225F)

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: 194(381F)

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: 107 C

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: 1.036

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: 1.036

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: 1.002

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: 1.033-1.037

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: 1.4320

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: 1.4320

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: 1.4510

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: 1.427-1.437

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

Solubility: Miscible with water, acetone, chloroform. Soluble in ether

No description available

miscellaneous

Appearance: colourless, hygroscopic viscous liquid with no odour

Visual appearance of the given substance.

Appearance: viscous colourless liquid

Visual appearance of the given substance.

Applications: As a substitute for ethylene glycol and glycerol. Good solvent for resins. Dissolves many essential oils, but immiscible with fixed oils.

No description available

Stability: Stable. Incompatible with acid chlorides, acid anhydrides, oxidizing agents, reducing agents, chloroformates. Hygroscopic. Combustible.

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

Toxicity: ORL-RAT LD50 20000 mg kg-1, IPR-RAT LD50 6660 mg kg-1, IMS-RAT LD50 14000 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: CAUTION: May irritate skin and eyes

See Chemical Safety

Safety: CAUTION: May irritate skin and eyes

See Chemical Safety

Safety: CAUTION: May irritate skin and eyes

See Chemical Safety

Safety: CAUTION: May irritate skin and eyes

See Chemical Safety

Safety: WARNING: Irritates skin and eyes

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety

Names and Synonyms

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

(+-)-1,2-Propanediol

(+-)-Propylene glycol

(+/-)-Propylene glycol

(RS)-1,2-Propanediol

1,2-(RS)-Propanediol

1,2-propanediol

1,2-propane-diol

1,2-Propanediol (8CI,9CI)

1,2-Propylene glycol

1,2-Propyleneglycol

More...

Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:		# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	4.44	ACD/KOC (pH 7.4):	4.44
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	40.46 Å²
Index of Refraction:	1.43	Molar Refractivity:	18.97 cm³
Molar Volume:	73.4 cm³	Polarizability:	7.52 10^-24cm³
Surface Tension:	38 dyne/cm	Density:	1.036 g/cm³
Flash Point:	107.2 °C	Enthalpy of Vaporization:	49.01 kJ/mol
Boiling Point:	184.8 °C at 760 mmHg	Vapour Pressure:	0.204 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.78
    Log Kow (Exper. database match) =  -0.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.111  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -60 deg C
    BP  (exp database):  187.6 deg C
    VP  (exp database):  1.29E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.111e+005
       log Kow used: -0.92 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       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 :   1.74E-007  atm-m3/mole
   Group Method:   1.31E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (exp database)
  Log Kaw used:  -5.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0288
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3509  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9968  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8072
   Biowin6 (MITI Non-Linear Model):   0.9362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8822
 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):  17.2 Pa (0.129 mm Hg)
  Log Koa (Koawin est  ): 4.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-007 
       Octanol/air (Koa) model:  4.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-006 
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  3.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8199 E-12 cm3/molecule-sec
      Half-Life =     0.834 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.92 (expkow database)

 Volatilization from Water:
    Henry LC:  1.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2936  hours   (122.3 days)
    Half-Life from Model Lake :  3.21E+004  hours   (1338 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22            21.4         1000       
   Water     40              208          1000       
   Soil      57.7            416          1000       
   Sediment  0.0693          1.87e+003    0          
     Persistence Time: 275 hr