InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

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Inherent Properties, Identifiers and References

ChemSpider ID:	733
Empirical Formula:	C₃H₈O₃
Molecular Weight:	92.0938
Nominal Mass:	92 Da
Average Mass:	92.0938 Da
Monoisotopic Mass:	92.047344 Da

Systematic Name:

propane-1,2,3-triol

SMILES:

OCC(O)CO Copy

InChI:

InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 Copy

InChIKey:

PEDCQBHIVMGVHV-UHFFFAOYAF

Std. InChI:

InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 Copy

Std. InChIKey:

PEDCQBHIVMGVHV-UHFFFAOYSA-N

LicenseWikipedia Article(s)

Patents

Articles

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices , J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

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

[DOI: 10.1039/b812886c]

Nomura et al.. Activation of the endocannabinoid system by organophosphorus nerve agents , Nature Chemical Biology, doi: 10.1038/nchembio.86, published online 27 April 2008.

[DOI: 10.1038/nchembio.86]

Ulanovskaya et al.. Synthesis Enables Identification of the Cellular Target of Leucascandrolide A and Neopeltolide , Nature Chemical Biology, doi: 10.1038/nchembio.94, published online 30 May 2008.

[DOI: 10.1038/nchembio.94]

Identifiers

Names and Synonyms
Database ID(s)

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1,2,3-propanetriol

1,2,3-propanetriol, homopolymer

Bulbold

Cristal [Wiki]

Glyceol

Glycerol [Wiki]

polypropane-1,2,3-triol

Propan-1,2,3-triol

propane-1,2,3-triol

Mackstat H 66

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

E 422

Emery 916

15523_RIEDEL

15524_RIEDEL

191612_ALDRICH

33224_RIEDEL

44892U_SUPELCO

49767_FLUKA

49770_FLUKA

49771_FLUKA

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Predicted Properties

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

ACD/LogP:	-2.32	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-2.32	ACD/LogD (pH 7.4):	-2.32
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1.3	ACD/KOC (pH 7.4):	1.3
#H bond acceptors:	3	#H bond donors:	3
#Freely Rotating Bonds:	5	Polar Surface Area:	27.69 Å²
Index of Refraction:	1.489	Molar Refractivity:	20.51 cm³
Molar Volume:	70.9 cm³	Polarizability:	8.13 10^-24cm³
Surface Tension:	61.9 dyne/cm	Density:	1.297 g/cm³
Flash Point:	160 °C	Enthalpy of Vaporization:	61.42 kJ/mol
Boiling Point:	290 °C at 760 mmHg	Vapour Pressure:	0.000232 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.65
    Log Kow (Exper. database match) =  -1.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-005  (Modified Grain method)
    MP  (exp database):  18.2 deg C
    BP  (exp database):  290 deg C
    VP  (exp database):  1.68E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.76 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 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 :   6.35E-009  atm-m3/mole
   Group Method:   1.51E-015  atm-m3/mole
   Exper Database: 1.73E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.671E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (exp database)
  Log Kaw used:  -6.150  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1799
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4756  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1032  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9697
   Biowin6 (MITI Non-Linear Model):   0.9744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1205
 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):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 4.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  6.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  4.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7343 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00771 (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: -1.76 (expkow database)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.248E+004  hours   (1353 days)
    Half-Life from Model Lake : 3.544E+005  hours   (1.477E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.49            13.7         1000       
   Water     36.3            208          1000       
   Soil      63.2            416          1000       
   Sediment  0.0627          1.87e+003    0          
     Persistence Time: 343 hr

User Data

experimental physchem properties

Melting Point: 18

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: 18

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: 18

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: 18

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: 17.8 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: 182/20mm