Hydrogen cyanide CHN structure

CHN structure
Molecular Formula CHN
Average mass 27.025 Da
Density 0.7±0.1 g/cm3
Boiling Point 25.7±9.0 °C at 760 mmHg
Flash Point -32.5±11.2 °C
Molar Refractivity 6.4±0.3 cm3
Polarizability 2.5±0.5 10-24cm3
Surface Tension 18.9±3.0 dyne/cm
Molar Volume 38.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless or pale-blue liquid or gas (above 78F) with a bitter, almond-like odor. [Note: Often used as a 96% solution in water.] NIOSH MW6825000
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH MW6825000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH MW6825000
    • Symptoms:

      Asphyxia; lassitude (weakness, exhaustion), headache, confusion; nausea, vomiting; increased rate and depth of respiration or respiration slow and gasping; thyroid, blood changes NIOSH MW6825000
    • Target Organs:

      central nervous system, cardiovascular system, thyroid, blood NIOSH MW6825000
    • Incompatibility:

      Amines, oxidizers, acids, sodium hydroxide, calcium hydroxide, sodium carbonate, caustics, ammonia [Note: Can polymerize at 122-140F.] NIOSH MW6825000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH MW6825000
    • Exposure Limits:

      NIOSH REL : ST 4.7 ppm (5 mg/m 3 ) [skin] OSHA PEL ?: TWA 10 ppm (11 mg/m 3 ) [skin] NIOSH MW6825000
  • Gas Chromatography
    • Retention Index (Kovats):

      319.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 74908; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri
      300 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 74908; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      320 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74908; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Staples, E.J., Creating a compound library for chemical warfare agents for the ZNose, 2006.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 25.7±9.0 °C at 760 mmHg
Vapour Pressure: 740.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.2±3.0 kJ/mol
Flash Point: -32.5±11.2 °C
Index of Refraction: 1.262
Molar Refractivity: 6.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.33
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.33
Polar Surface Area: 24 Å2
Polarizability: 2.5±0.5 10-24cm3
Surface Tension: 18.9±3.0 dyne/cm
Molar Volume: 38.9±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) = -0.69
 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): 48.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): -87.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 732 (Mean VP of Antoine & Grain methods)
 MP (exp database): -13.4 deg C
 BP (exp database): 26 deg C
 VP (exp database): 7.42E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.54e+004
 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: METCALF,RL (1978)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.0715e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: METCALF,RL (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.42E-002 atm-m3/mole
 Group Method: 2.45E-002 atm-m3/mole
 Exper Database: 1.33E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.729E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.25 (exp database)
 Log Kaw used: -2.265 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.015
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7347
 Biowin2 (Non-Linear Model) : 0.9324
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1394 (weeks )
 Biowin4 (Primary Survey Model) : 3.8087 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6317
 Biowin6 (MITI Non-Linear Model): 0.8514
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 9.89E+004 Pa (742 mm Hg)
 Log Koa (Koawin est ): 2.015
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.03E-011 
 Octanol/air (Koa) model: 2.54E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.1E-009 
 Mackay model : 2.43E-009 
 Octanol/air (Koa) model: 2.03E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0300 E-12 cm3/molecule-sec
 Half-Life = 356.533 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.76E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.71
 Log Koc: 0.433 

 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: 0.000133 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.819 hours
 Half-Life from Model Lake : 74.35 hours (3.098 days)

 Removal In Wastewater Treatment:
 Total removal: 8.01 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.66 percent
 Total to Air: 6.26 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 22.3 8.56e+003 1000 
 Water 42.9 360 1000 
 Soil 34.7 720 1000 
 Sediment 0.0789 3.24e+003 0 
 Persistence Time: 261 hr




 

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