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Search term: BDERNNFJNOPAEC-UHFFFAOYAO
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Inherent Properties, Identifiers and References
ChemSpider ID: 1004
Empirical Formula: C3H8O
Molecular Weight: 60.095
Nominal Mass: 60 Da
Average Mass: 60.095 Da
Monoisotopic Mass: 60.057515 Da
Systematic Name: propan-1-ol
SMILES: OCCC
InChI: InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
InChIKey: BDERNNFJNOPAEC-UHFFFAOYAO
Std. InChI: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
Std. InChIKey: BDERNNFJNOPAEC-UHFFFAOYSA-N
(Details...) Wikipedia Article(s)
Propan-1-ol is a primary alcohol with the molecular formula of C3H8O. It is also known as 1-propanol, 1-propyl alcohol, n-propyl alcohol, or simply propanol. It is an isomer of propan-2-ol. It is used as a solvent in the pharmaceutical industry, and for resins and cellulose esters. It is formed naturally in small amounts during many fermentation processes. Read more... or Edit at Wikipedia...
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User Data

  • experimental physchem properties
    • Melting Point: -127
    • Melting Point: -127
    • Melting Point: -127
    • Melting Point: -127
    • Melting Point: -127
    • Melting Point: -127
    • Melting Point: -127 C
    • Boiling Point: 97
    • Boiling Point: 97
    • Boiling Point: 97
    • Boiling Point: 97
    • Boiling Point: 97
    • Boiling Point: 97
    • Boiling Point: 207F
    • Boiling Point: 97
    • Boiling Point: 97 C
    • Flash Point: 15(59F)
    • Flash Point: 15(59F)
    • Flash Point: 15(59F)
    • Flash Point: 15(59F)
    • Flash Point: 15(59F)
    • Flash Point: 15(59F)
    • Flash Point: 72F
    • Flash Point: 15 C
    • Freezing Point: -196F
    • Specific Gravity: 0.804
    • Specific Gravity: 0.804
    • Specific Gravity: 0.804
    • Specific Gravity: 0.804
    • Specific Gravity: 0.804
    • Specific Gravity: 0.804
    • Specific Gravity: 0.81
    • Specific Gravity: 0.800-0.805
    • Refraction Index: 1.3840
    • Refraction Index: 1.3840
    • Refraction Index: 1.3840
    • Refraction Index: 1.3840
    • Refraction Index: 1.3840
    • Refraction Index: 1.3840
    • Refraction Index: 1.383-1.388
    • Solubility: Miscible
    • Ionization Potential: 10.15 eV
    • Vapor Pressure: 15 mmHg
  • miscellaneous
    • Appearance: Colorless liquid with a mild, alcohol-like odor.
    • Appearance: colourless liquid
    • Appearance: colourless liquid
    • Applications: Solvent
    • Stability: Stable. May form peroxides in contact with air.Incompatible with alkali metals, alkaline earths, aluminium, oxidizing agents,nitro compounds. Highly flammable. Vapour/air mixtures explosive.
    • Toxicity: ORL-RAT LD50 1870 mg kg-1
    • Safety: DANGER: FLAMMABLE, causes narcosis, irritation
    • Safety: DANGER: FLAMMABLE, causes narcosis, irritation
    • Safety: DANGER: FLAMMABLE, causes narcosis, irritation
    • Safety: DANGER: FLAMMABLE, causes narcosis, irritation
    • Safety: DANGER: FLAMMABLE, causes narcosis, irritation
    • Safety: DANGER: FLAMMABLE, causes narcosis, irritation
    • Safety: Safety glasses, and adequate ventilation.
    • First Aid: Eye: Irrigate immediately Skin: Water flush Breathing: Respiratory support Swallow: Medical attention immediately
    • Exposure Routes: inhalation, skin absorption, ingestion, skin and/or eye contact
    • Symptoms: Irritation eyes, nose, throat; dry cracking skin; drowsiness, headache; ataxia, gastrointestinal pain; abdominal cramps, nausea, vomiting, diarrhea; in animals: narcosis
    • Target Organs: Eyes, skin, respiratory system, gastrointestinal tract, central nervous system
    • Incompatibilities and Reactivities: Strong oxidizers
    • Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation
    • Exposure Limits: NIOSH REL : TWA 200 ppm (500 mg/m 3 ) ST 250 ppm (625 mg/m 3 ) [skin] OSHA PEL ?: TWA 200 ppm (500 mg/m 3 )
Names and Synonyms

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

1-propanol

1-Propyl ​alcohol

4-01-00-0​1413 (Bei​lstein Ha​ndbook Re​ference) [Beilstein]

gamma-Pro​panol

Hydroxypr​opane

Propan-1-​ol

Propanol,​ 1-

Propanole

Propanolen

Propylan-​propyl al​cohol

More...
Database ID(s)

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

(Details...) ACD/Labs Predicted Properties
ACD/LogP: 0.34 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 0.34 ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 5.5): 1.07 ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 5.5): 36.65 ACD/KOC (pH 7.4): 36.65
#H bond acceptors: 1 #H bond donors: 1
#Freely Rotating Bonds: 2 Polar Surface Area: 9.23 Å2
Index of Refraction: 1.379 Molar Refractivity: 17.48 cm3
Molar Volume: 75.5 cm3 Polarizability: 6.93 10-24cm3
Surface Tension: 24.5 dyne/cm Density: 0.795 g/cm3
Flash Point: 15 °C Enthalpy of Vaporization: 41.44 kJ/mol
Boiling Point: 95.8 °C at 760 mmHg Vapour Pressure: 26.3 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.35
    Log Kow (Exper. database match) =  0.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -126.1 deg C
    BP  (exp database):  97.2 deg C
    VP  (exp database):  2.10E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.715e+005
       log Kow used: 0.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.714e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-006  atm-m3/mole
   Group Method:   6.89E-006  atm-m3/mole
   Exper Database: 7.41E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.757E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (exp database)
  Log Kaw used:  -3.519  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.769
      Log Koa (experimental database):  3.710

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8777
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8905  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7937
   Biowin6 (MITI Non-Linear Model):   0.9354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9413
 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):  2.8E+003 Pa (21 mm Hg)
  Log Koa (Exp database): 3.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-009 
       Octanol/air (Koa) model:  1.26E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-008 
       Mackay model           :  8.57E-008 
       Octanol/air (Koa) model:  1.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4770 E-12 cm3/molecule-sec
      Half-Life =     1.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.22E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.325
      Log Koc:  0.122 

 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: 0.25 (expkow database)

 Volatilization from Water:
    Henry LC:  7.41E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      62.04  hours   (2.585 days)
    Half-Life from Model Lake :      741.9  hours   (30.91 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.38            46.4         1000       
   Water     46.2            360          1000       
   Soil      49.4            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 343 hr