Trichloroacetic acid C2HCl3O2 structure

essay A

Get Full Essay

Get access to this section to get all the help you need with your essay and educational goals.

Get Access

C2HCl3O2 structure
Molecular Formula C2HCl3O2
Average mass 163.387 Da
Density 1.8±0.1 g/cm3
Boiling Point 196.5±0.0 °C at 760 mmHg
Flash Point 66.3±25.9 °C
Molar Refractivity 27.4±0.3 cm3
Polarizability 10.9±0.5 10-24cm3
Surface Tension 53.1±3.0 dyne/cm
Molar Volume 90.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      52-58 °C SynQuest
      58 °C TCI T0369
      54-58 °C Alfa Aesar
      57 °C Oxford University Chemical Safety Data (No longer updated) More details
      57 °C Jean-Claude Bradley Open Melting Point Dataset 16166
      57.5 °C Jean-Claude Bradley Open Melting Point Dataset 26380, 28611
      56 °C Jean-Claude Bradley Open Melting Point Dataset 8607
      54-58 °C Alfa Aesar A11156, 22156
      52-58 °C SynQuest 61920, 2121-5-X0
      54-58 °C Oakwood 005004
      54-58 °C LabNetwork LN00223783
    • Experimental Boiling Point:

      196 °C Alfa Aesar
      388 F (197.7778 °C)
      NIOSH AJ7875000
      196 °C Oxford University Chemical Safety Data (No longer updated) More details
      196 °C Alfa Aesar A11156, 22156
      196 °C SynQuest 61920, 2121-5-X0
      196 °C LabNetwork LN00223783
    • Experimental LogP:

      1.669 Vitas-M STL163550
    • Experimental Flash Point:

      113 °C SynQuest 61920, 2121-5-X0
      113 °C Oakwood 005004
      196 °C LabNetwork LN00223783
    • Experimental Gravity:

      1.629 g/mL Alfa Aesar A11156, 22156
      1.62 g/mL SynQuest 2121-5-X0
      1.629 g/mL Oakwood 005004
      1.629 g/l Fluorochem 005004
    • Experimental Solubility:

      Miscible NIOSH AJ7875000
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      58 °C TCI
      58 °C TCI T0369
  • Miscellaneous
    • Appearance:

      Colorless to white, crystalline solid with a sharp, pungent odor. NIOSH AJ7875000
      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but moisture sensitive. Incompatible with water, strong bases. Note thatthe Merck Index states that this material is hydrolytically unstable in aqueoussolution below 30% by weight. Decompositi
      on products include carbon monoxide and carbon dioxide.The generation of these gases in a sealed container may lead to a pressure rise sufficient tocause the container to explode. Solutions of trichlo
      roacetic acid at concentrations below30% should therefore not be stored for long periods, but disposed of immediately after use.May react violently with copper and DMSO. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 5000 mg kg-1, SCU-MUS LD50 270 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-36/37/39-45-60-61 Alfa Aesar 22156, A11156
      35-50/53 Alfa Aesar 22156, A11156
      8 Alfa Aesar 22156, A11156
      Danger Alfa Aesar 22156, A11156
      DANGER: CORROSIVE, burns skin, eyes, and lungs Alfa Aesar 22156, A11156
      dangerous for environment/Corrosive/Hygroscopic/Store under Argon SynQuest 2121-5-X0, 61920
      H314-H400-H410 Alfa Aesar 22156, A11156
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar 22156, A11156
      R34R50/53 SynQuest 2121-5-X0, 61920
      S13,S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 2121-5-X0, 61920
      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 AJ7875000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH AJ7875000
    • Symptoms:

      Irritation eyes, skin, nose, throat, respiratory system; cough, dyspnea (breathing difficulty), delayed pulmonary edema; eye, skin burns; dermatitis; salivation, vomiting, diarrhea NIOSH AJ7875000
    • Target Organs:

      Eyes, skin, respiratory system, gastrointestinal tract NIOSH AJ7875000
    • Incompatibility:

      Moisture, iron, zinc, aluminum, strong oxidizers [Note: Decomposes on heating to form phosgene & hydrogen chloride. Corrosive to metals.] NIOSH AJ7875000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH AJ7875000
    • Exposure Limits:

      NIOSH REL : TWA 1 ppm (7 mg/m 3 ) OSHA PEL ?: none NIOSH AJ7875000
  • Gas Chromatography
    • Retention Index (Kovats):

      964 (estimated with error: 89) NIST Spectra mainlib_154630, replib_249021
    • Retention Index (Normal Alkane):

      1390 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76039; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 196.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.7±6.0 kJ/mol
Flash Point: 66.3±25.9 °C
Index of Refraction: 1.518
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 90.4±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) = 1.44
 Log Kow (Exper. database match) = 1.33
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 203.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 26.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.196 (Modified Grain method)
 MP (exp database): 57.5 deg C
 BP (exp database): 196.5 deg C
 VP (exp database): 6.00E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.126 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.199e+004
 log Kow used: 1.33 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4.4e+004 mg/L (25 deg C)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 53701 mg/L
 Wat Sol (Exper. database match) = 44000.00

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.39E-008 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.35E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.514E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.33 (exp database)
 Log Kaw used: -6.258 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.588
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2244
 Biowin2 (Non-Linear Model) : 0.0026
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4710 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5423 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4781
 Biowin6 (MITI Non-Linear Model): 0.0708
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6447
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 16.8 Pa (0.126 mm Hg)
 Log Koa (Koawin est ): 7.588
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.79E-007 
 Octanol/air (Koa) model: 9.51E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.45E-006 
 Mackay model : 1.43E-005 
 Octanol/air (Koa) model: 0.00076 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5200 E-12 cm3/molecule-sec
 Half-Life = 20.569 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.04E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.738
 Log Koc: 0.437 

 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: 1.33 (expkow database)

 Volatilization from Water:
 Henry LC: 1.35E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5.544E+004 hours (2310 days)
 Half-Life from Model Lake : 6.049E+005 hours (2.52E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 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 0.16 494 1000 
 Water 36.3 900 1000 
 Soil 63.5 1.8e+003 1000 
 Sediment 0.0845 8.1e+003 0 
 Persistence Time: 1.1e+003 hr


Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member