ChemSpider 2D Image | Hydrogen cyanide | CHN

Hydrogen cyanide

  • Molecular FormulaCHN
  • Average mass27.025 Da
  • Monoisotopic mass27.010899 Da
  • ChemSpider ID748

More details:






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

Hydrogen cyanide [ACD/IUPAC Name] [Wiki]
12790-65-7 secondary RN [RN]
2074-87-5 [RN]
4-02-00-00050 [Beilstein]
74-90-8 [RN]
Acide hydrocyanique [French] [ACD/IUPAC Name]
Acido cianidrico [Italian]
Blausaeure [German]
Blausaure [German]
Blauwzuur [Dutch]
More...

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

UN 1613 [DBID]
UN 1614 [DBID]
UN 3294 [DBID]
AI3-31100-X [DBID]
BRN 1718793 [DBID]
C01326 [DBID]
Caswell No. 483 [DBID]
CHEBI:18407 [DBID]
CHEMBL183419 [DBID]
CYN [DBID]
More...
  • 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
    • Toxicity:

      Organic Compound; Cyanide Compound; Nitrile; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound Toxin, Toxin-Target Database T3D0133
    • 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
    • Chemical Class:

      A one-carbon compound consisting of a methine group triple bonded to a nitrogen atom ChEBI CHEBI:18407, CHEBI:29306
    • Compound Source:

      Aegilops tauschii PlantCyc HCN
      Amaranthus hypochondriacus PlantCyc HCN
      Amborella trichopoda PlantCyc HCN
      Anacardium occidentale PlantCyc HCN
      Ananas comosus PlantCyc HCN
      Aquilegia coerulea PlantCyc HCN
      Arabidopsis halleri PlantCyc HCN
      Arabidopsis lyrata PlantCyc HCN
      Arabidopsis thaliana col PlantCyc HCN
      Asparagus officinalis PlantCyc HCN
      Beta vulgaris subsp. vulgaris PlantCyc HCN
      Boechera stricta PlantCyc HCN
      Brachypodium distachyon PlantCyc HCN
      Brassica napus PlantCyc HCN
      Brassica oleracea var. capitata PlantCyc HCN
      Brassica oleracea var. oleracea PlantCyc HCN
      Brassica rapa FPsc PlantCyc HCN
      Brassica rapa subsp. pekinensis PlantCyc HCN
      Calotropis gigantea PlantCyc HCN
      Camptotheca acuminata PlantCyc HCN
      Cannabis sativa PlantCyc HCN
      Capsella grandiflora PlantCyc HCN
      Capsella rubella PlantCyc HCN
      Capsicum annuum PlantCyc HCN
      Carica papaya PlantCyc HCN
      Catharanthus roseus PlantCyc HCN
      Chenopodium quinoa PlantCyc HCN
      Chlamydomonas reinhardtii PlantCyc HCN
      Chromochloris zofingiensis PlantCyc HCN
      Cicer arietinum PlantCyc HCN
      Citrus clementina PlantCyc HCN
      Citrus sinensis PlantCyc HCN
      Coccomyxa subellipsoidea C-169 PlantCyc HCN
      Corchorus capsularis PlantCyc HCN
      Cucumis sativus PlantCyc HCN
      Daucus carota subsp. sativus PlantCyc HCN
      Dianthus caryophyllus PlantCyc HCN
      Dioscorea rotundata PlantCyc HCN
      Eucalyptus grandis PlantCyc HCN
      Eutrema salsugineum PlantCyc HCN
      Fragaria vesca subsp. vesca PlantCyc HCN
      Glycine max PlantCyc HCN
      Gossypium raimondii PlantCyc HCN
      Helianthus annuus PlantCyc HCN
      Hordeum vulgare subsp. vulgare PlantCyc HCN
      Humulus lupulus var. lupulus PlantCyc HCN
      Kalanchoe fedtschenkoi PlantCyc HCN
      Kalanchoe laxiflora PlantCyc HCN
      Leersia perrieri PlantCyc HCN
      Linum usitatissimum PlantCyc HCN
      Lotus japonicus PlantCyc HCN
      Malus domestica PlantCyc HCN
      Manihot esculenta PlantCyc HCN
      Marchantia polymorpha PlantCyc HCN
      Medicago truncatula PlantCyc HCN
      Micromonas commoda RCC299 PlantCyc HCN
      Micromonas pusilla CCMP1545 PlantCyc HCN
      Mimulus guttatus PlantCyc HCN
      Miscanthus sinensis PlantCyc HCN
      Musa acuminata PlantCyc HCN
      Nicotiana tabacum PlantCyc HCN
      Olea europaea var. sylvestris PlantCyc HCN
      Oropetium thomaeum PlantCyc HCN
      Oryza brachyantha PlantCyc HCN
      Oryza glaberrima PlantCyc HCN
      Oryza punctata PlantCyc HCN
      Oryza rufipogon PlantCyc HCN
      Oryza sativa Japonica Group PlantCyc HCN
      Ostreococcus lucimarinus PlantCyc HCN
      Panicum hallii PlantCyc HCN
      Panicum virgatum PlantCyc HCN
      Petunia axillaris PlantCyc HCN
      Phaseolus vulgaris PlantCyc HCN
      Physcomitrella patens PlantCyc HCN
      Populus trichocarpa PlantCyc HCN
      Prunus persica PlantCyc HCN
      Ricinus communis PlantCyc HCN
      Rosa chinensis PlantCyc HCN
      Rosa multiflora PlantCyc HCN
      Salvia miltiorrhiza PlantCyc HCN
      Selaginella moellendorffii PlantCyc HCN
      Setaria italica PlantCyc HCN
      Setaria viridis PlantCyc HCN
      Solanum lycopersicum PlantCyc HCN
      Solanum melongena PlantCyc HCN
      Solanum pennellii PlantCyc HCN
      Solanum tuberosum PlantCyc HCN
      Sorghum bicolor PlantCyc HCN
      Sphagnum fallax PlantCyc HCN
      Spinacia oleracea PlantCyc HCN
      Spirodela polyrhiza PlantCyc HCN
      Thellungiella parvula PlantCyc HCN
      Theobroma cacao PlantCyc HCN
      Trifolium pratense PlantCyc HCN
      Triticum aestivum PlantCyc HCN
      Triticum urartu PlantCyc HCN
      Vitis vinifera PlantCyc HCN
      Volvox carteri PlantCyc HCN
      Zea mays subsp. mays PlantCyc HCN
      Zostera marina PlantCyc HCN
  • 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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