InChI=1/C3H6/c1-3-2/h3H,1H2,2H3

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Search term: QQONPFPTGQHPMA-UHFFFAOYAA
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Inherent Properties, Identifiers and References

ChemSpider ID:	7954
Empirical Formula:	C₃H₆
Molecular Weight:	42.0797
Nominal Mass:	42 Da
Average Mass:	42.0797 Da
Monoisotopic Mass:	42.04695 Da

Systematic Name:

prop-1-ene

SMILES:

C=C\C

InChI:

InChI=1/C3H6/c1-3-2/h3H,1H2,2H3

InChIKey:

QQONPFPTGQHPMA-UHFFFAOYAA

Std. InChI:

InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3

Std. InChIKey:

QQONPFPTGQHPMA-UHFFFAOYSA-N

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Links & References

Wang Li. Ferric molybdate nanotubes synthesized based on the Kirkendall effect and their catalytic property for propene epoxidation by air, Chemical Communications, 2009

[DOI: 10.1039/b820350d]

Domski Gregory J.. Synthesis of a new olefin polymerization catalyst supported by an sp3-C donor via insertion of a ligand-appended alkene into the Hf–C bond of a neutral pyridylamidohafnium trimethyl complex, Chemical Communications, 2008

[DOI: 10.1039/b811384j]

Rodríguez-Delgado Antonio. Separation of a diiminopyridine iron(ii) complex into rac- and meso- diastereoisomers provides evidence for a dual stereoregulation mechanism in propene polymerization, Chemical Communications, 2008

[DOI: 10.1039/b810381j]

Palomino Miguel. Pure silica ITQ-32 zeolite allows separation of linear olefins from paraffins, Chemical Communications, 2007

[DOI: 10.1039/b700358g]

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

User Data

experimental physchem properties

Melting Point: -185 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: -47.7 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: -108 C (closed cup)

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

logP: 1.77

No description available

miscellaneous

Appearance: colourless gas

Visual appearance of the given substance.

Stability: Stable. Highly flammable. Readily forms explosive mixtures with air. Incompatible with strong oxidizing agents, strong acids, halogens.

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

Safety: Good ventilation, safety glasses. Remove sources ofignition from the working area. Safety phrases (The meaning of any safety phrases which appear in this section is givenhere.) S9 S16 S33.

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-propene

271-735-4 [EINECS/ELINCS]

68606-26-8 [RN]

prop-1-ene

115-07-1 [RN]

1696878 [Beilstein]

1-propylene

204-062-1 [EINECS/ELINCS]

33004-01-2 [RN]

676-63-1 [RN]

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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:	1.84	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.84	ACD/LogD (pH 7.4):	1.84
ACD/BCF (pH 5.5):	14.72	ACD/BCF (pH 7.4):	14.72
ACD/KOC (pH 5.5):	238.61	ACD/KOC (pH 7.4):	238.61
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.348	Molar Refractivity:	15.67 cm³
Molar Volume:	73.1 cm³	Polarizability:	6.21 10^-24cm³
Surface Tension:	13.6 dyne/cm	Density:	0.575 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	18.42 kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	8480 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.68
    Log Kow (Exper. database match) =  1.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -9.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -135.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -185 deg C
    BP  (exp database):  -48 deg C
    VP  (exp database):  8.69E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1162
       log Kow used: 1.77 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L (25 deg C)
        Exper. Ref:  MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  717.99 mg/L
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-001  atm-m3/mole
   Group Method:   1.58E-001  atm-m3/mole
   Exper Database: 1.96E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.621E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (exp database)
  Log Kaw used:  0.904  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  0.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7275
   Biowin2 (Non-Linear Model)     :   0.9177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1062  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6059
   Biowin6 (MITI Non-Linear Model):   0.8047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3730
     BioHC Half-Life (days)     :   2.3603

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.16E+006 Pa (8.69E+003 mm Hg)
  Log Koa (Koawin est  ): 0.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-012 
       Octanol/air (Koa) model:  1.8E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.35E-011 
       Mackay model           :  2.07E-010 
       Octanol/air (Koa) model:  1.44E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4360 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.855 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.5E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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 = 0.663 (BCF = 4.602)
       log Kow used: 1.77 (expkow database)

 Volatilization from Water:
    Henry LC:  0.196 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.6639  hours   (39.83 min)
    Half-Life from Model Lake :      61.64  hours   (2.568 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.70  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.41  percent
    Total to Air:               98.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.7            6.97         1000       
   Water     87.6            360          1000       
   Soil      1.47            720          1000       
   Sediment  0.249           3.24e+003    0          
     Persistence Time: 70.2 hr