[B015]Compound Physicochemical Properties

{
  "data": {
    "cbu": 1,
    "das": 0,
    "dbs": 0,
    "hba": 0,
    "hbd": 0,
    "psa": 0,
    "ro5": 0,
    "rtb": 2,
    "uas": 0,
    "ubs": 0,
    "charge": 0,
    "source": "pubchem",
    "xlogp3": 1.64,
    "acd_logd": 2.05,
    "acd_logp": 2.05,
    "complexity": 12.4,
    "exact_mass": 111.98,
    "heavy_atom": 5,
    "mol_weight": 112.98,
    "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/61902106",
    "mol_species": "NULL",
    "isotope_atom": 0,
    "chemical_toxnets": [
      {
        "bp": [
          "334 deg C at 760 mm Hg[Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3026] **PEER REVIEWED** "
        ],
        "mp": [
          "49.3 deg C[Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3026] **PEER REVIEWED** "
        ],
        "ctp": [
          "Critical temperature = 761 K; Critical pressure = 1.51E+06 Pa[Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.] **PEER REVIEWED** "
        ],
        "den": [
          "0.8187 at 50 deg C/4 deg C[Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3026] **PEER REVIEWED** "
        ],
        "dsc": [
          "pKa = 16.20[Burkhard LP et al; Chemosphere 14: 1551-60 (1985)] **PEER REVIEWED** "
        ],
        "htc": [
          "-9.797X10+09 J/kmol[Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.] **PEER REVIEWED** "
        ],
        "htv": [
          "9.9829X10+07 J/kmol at melting point[Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.] **PEER REVIEWED** "
        ],
        "sol": [
          "Slightly soluble in alcohol; soluble in acetone; very soluble in ether, benzene, chloroform[Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3026] **PEER REVIEWED** ",
          "Soluble in alcohol, chloroform, ether[O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of  Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse  Station, NJ:  Merck and Co., Inc., 2001., p. 347] **PEER REVIEWED** ",
          "In water, 4.1X10-2 mg/L at 25 deg C[Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility  Data: An Extensive Compilation of Aqueous Solubility Data  for Organic Compounds Extracted from the  AQUASOL dATAbASE.  CRC Press LLC, Boca Raton, FL. 2003., p. 1063] **PEER REVIEWED** "
        ],
        "vap": [
          "6X10-6 mm Hg at 25 deg C[Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.] **PEER REVIEWED** "
        ],
        "cofo": [
          "FLAKES FROM ETHYL ACETATE[Weast, R.C. (ed.). Handbook of Chemistry and Physics. 57th ed. Cleveland: CRC Press Inc., 1976., p. C-332] **PEER REVIEWED** ",
          "SOLID OR LEAF-LIKE CRYSTALS[Sax, N.I. Dangerous Properties of Industrial Materials. 4th ed. New York: Van Nostrand Reinhold, 1975., p. 532] **PEER REVIEWED** ",
          "White crystals[O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of  Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse  Station, NJ:  Merck and Co., Inc., 2001., p. 347] **PEER REVIEWED** ",
          "UNCTUOUS, WHITE FLAKES, GRANULES, CUBES, OR CASTINGS[Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 1250] **PEER REVIEWED** ",
          "White, waxy solid[Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 12th ed. New York, NY: Van Nostrand Rheinhold Co., 1993, p. 246] **PEER REVIEWED** "
        ],
        "fpot": [
          "Flammable when exposed to heat or flame[Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 1923] **PEER REVIEWED** "
        ],
        "name": "1-HEXADECANOL",
        "ocpp": [
          "Congealing point: 46 deg C[Burdock, G.A. (ed.). Fenaroli's Handbook of Flavor  Ingredients. 3rd Edition, Volumes 1-2. Boca Raton, FL: CRC  Press 1994-1995., p. 326] **PEER REVIEWED** ",
          "Liquid molar volume = 0.296365 cu m/kmol; Heat of formation = -5.1421X10+08 J/kmol; Heat of fusion = 5.838X10+07 J/kmol[Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.] **PEER REVIEWED** ",
          "Henry's Law constant = 4.65X10-5 atm-cu m/mol at 25 deg C (est)[SRC; The Physical Properties Database (PHYSPROP). Syracuse, NY: Syracuse Res Corp. Available from, as of Apr 11, 2006: http://www.syrres.com/esc/physprop.htm] **PEER REVIEWED** ",
          "Hydroxyl radical reaction rate constant = 2.8X10-11 cu cm/molec-sec at 25 deg C (est)[US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Apr 11, 2006: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm] **PEER REVIEWED** "
        ],
        "owpc": [
          "log Kow = 6.83 (est)[US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Apr 11, 2006: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm] **PEER REVIEWED** "
        ],
        "spec": [
          "Index of refraction = 1.4283 at 79 deg C/D[Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3026] **PEER REVIEWED** ",
          "CRYSTALS: SADTLER REFERENCE NUMBER: 222 (IR, PRISM); 5175 (NMR)[Weast, R.C. (ed.). Handbook of Chemistry and Physics. 57th ed. Cleveland: CRC Press Inc., 1976., p. C-332] **PEER REVIEWED** ",
          "IR: 2106 (Coblentz Society Spectral Collection)[Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3026] **PEER REVIEWED** ",
          "MASS: 63476 (NIST/EPA/MSDC Mass Spectral database, 1990 version); 1677 (National Bureau of Standards)[Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3026] **PEER REVIEWED** ",
          "Raman: 614 (Sadtler Research Laboratories Spectral Collection)[Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3026] **PEER REVIEWED** "
        ],
        "surf": [
          "0.028449 Newtons/m at melting point[Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.] **PEER REVIEWED** "
        ],
        "tast": [
          "BLAND, MILD TASTE[Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 1250] **PEER REVIEWED** "
        ],
        "vapd": [
          "8.360 (AIR= 1)[Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1470] **PEER REVIEWED** "
        ],
        "visc": [
          "53 mPa-s (=cP) at 75 deg C[Kirk-Othmer Encyclopedia of Chemical Technology. 4th ed. Volumes 1: New York, NY. John Wiley and Sons, 1991-Present., p. V1: 868 (1991)] **PEER REVIEWED** "
        ]
      }
    ],
    "monoisotopic_mass": 111.985
  },
  "status": true,
  "error_code": 0
}