ChemSpider 2D Image | 2-Chloroethanol | C2H5ClO

2-Chloroethanol

  • Molecular FormulaC2H5ClO
  • Average mass80.513 Da
  • Monoisotopic mass80.002892 Da
  • ChemSpider ID21106015

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Chlorethanol [German] [ACD/IUPAC Name]
2-Chloroethanol [ACD/IUPAC Name] [Wiki]
2-Chloroéthanol [French] [ACD/IUPAC Name]
Ethanol, 2-chloro- [ACD/Index Name]
107-07-3 [RN]
107-20-0 [RN]
1-Chloro-2-hydroxyethane
2- Chloroethanol
203-459-7 [EINECS]
203-472-8 [EINECS]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

185744_ALDRICH [DBID]
23000_FLUKA [DBID]
36693_RIEDEL [DBID]
bmse000360 [DBID]
NCI-C50135 [DBID]
NSC 122289 [DBID]
UN 1135 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a faint, ether-like odor. NIOSH KK0875000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 71 mg kg-1, ORL-GPG LD50 110 mg kg-1, SKN-MUS LD50 18 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-7/9-28-45 Alfa Aesar 36636
      26/27/28 Alfa Aesar 36636
      6.1 Alfa Aesar 36636
      7/9-28-45 Alfa Aesar 36636
      Danger Alfa Aesar 36636
      DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar 36636
      H300-H310-H330-H226 Alfa Aesar 36636
      P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar 36636
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KK0875000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH KK0875000
    • Symptoms:

      Irritation mucous membrane; nausea, vomiting; dizziness, incoordination; numbness; visual disturbance; headache; thirst; delirium; low blood pressure; collapse, shock, coma; liver, kidney damage NIOSH KK0875000
    • Target Organs:

      respiratory system, liver, kidneys, central nervous system, cardiovascular system, eyes NIOSH KK0875000
    • Incompatibility:

      Strong oxidizers, strong caustics, water or steam NIOSH KK0875000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH KK0875000
    • Exposure Limits:

      NIOSH REL : C 1 ppm (3 mg/m 3 ) [skin] OSHA PEL ?: TWA 5 ppm (16 mg/m 3 ) [skin] NIOSH KK0875000
  • Gas Chromatography
    • Retention Index (Kovats):

      688 (estimated with error: 89) NIST Spectra mainlib_341749, replib_228907, replib_427, replib_19257
      633 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 107073; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      635 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 107073; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      680 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 107073; Active phase: Silicon High Vacuum Grease (obsolete); Carrier gas: H2; Substrate: Celite; Data type: Kovats RI; Authors: Janak, J.; Jonas, J.; Kratochvil, M., Identification of some acetals of the tetrahydrofurane sereis by gas chromatography with the aid of the Kovats indices, Collect. Czech. Chem. Commun., 30, 1965, 265-276.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      637.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 107073; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      640 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 107073; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      653 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107073; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      600 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 107073; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      602 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 107073; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      606 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 107073; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      607 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 107073; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      629 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 107073; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      638 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 107073; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      643 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107073; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      1372 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 107073; Active phase: OV-351; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1378 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 107073; Active phase: OV-351; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1385 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 107073; Active phase: OV-351; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1394 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 107073; Active phase: OV-351; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1396 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 107073; Active phase: OV-351; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1358 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 107073; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      614 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 107073; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      623 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 107073; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      633 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 107073; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1379 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 107073; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      1369 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 107073; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1386 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 107073; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1400 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 107073; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 128.6±0.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.7±6.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 17.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.80
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.80
Polar Surface Area: 20 Å2
Polarizability: 7.0±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 70.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.11
    Log Kow (Exper. database match) =  0.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -67.5 deg C
    BP  (exp database):  128.6 deg C
    VP  (exp database):  7.18E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.982e+005
       log Kow used: 0.03 (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) =  2.4837e+005 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 :   1.26E-006  atm-m3/mole
   Group Method:   1.04E-007  atm-m3/mole
   Exper Database: 7.61E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (exp database)
  Log Kaw used:  -4.507  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.537
      Log Koa (experimental database):  4.300

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7566
   Biowin2 (Non-Linear Model)     :   0.7559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0080  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7337
   Biowin6 (MITI Non-Linear Model):   0.8062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0062
 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):  957 Pa (7.18 mm Hg)
  Log Koa (Exp database): 4.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-009 
       Octanol/air (Koa) model:  4.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-007 
       Mackay model           :  2.51E-007 
       Octanol/air (Koa) model:  3.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7534 E-12 cm3/molecule-sec
      Half-Life =     6.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.82E-007 (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: 0.03 (expkow database)

 Volatilization from Water:
    Henry LC:  7.61E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      691.2  hours   (28.8 days)
    Half-Life from Model Lake :       7616  hours   (317.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.12            183          1000       
   Water     43.6            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0805          3.24e+003    0          
     Persistence Time: 404 hr




                    

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