ChemSpider 2D Image | 1-Naphthol | C10H8O

1-Naphthol

  • Molecular FormulaC10H8O
  • Average mass144.170 Da
  • Monoisotopic mass144.057510 Da
  • ChemSpider ID6739

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

1-Naphthalenol [ACD/Index Name]
1-Naphthol [ACD/IUPAC Name] [Wiki]
1-Naphthol [German] [ACD/IUPAC Name]
1-Naphtol [French] [ACD/IUPAC Name]
215-322-9 [EINECS]
2A71EAQ389
90-15-3 [RN]
L66J BQ [WLN]
Molisch's reagent
naphthalen-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33420_RIEDEL [DBID]
35825_RIEDEL [DBID]
70438_FLUKA [DBID]
70442_FLUKA [DBID]
AB-131/40232333 [DBID]
AI3-00106 [DBID]
C.I. 76605 [DBID]
C11714 [DBID]
CCRIS 1172 [DBID]
CHEBI:10319 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but air and light sensitive - store under inert gas.Incompatible with strong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1870 mg kg-1, ORL-MUS LD50 275 mg kg-1, IPR-RAT LD50 275 mg kg-1, SKN-RBT LD50 880 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21/22-37/38-41 Alfa Aesar A11862
      2-22-26-37/39 Alfa Aesar A11862
      22-26-37/39 Alfa Aesar A11862
      6.1 Alfa Aesar A11862
      Danger Alfa Aesar A11862
      DANGER: POISON, causes CNS effects, irritation Alfa Aesar A11862
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11862
      H318-H302-H312-H335-H315 Alfa Aesar A11862
      IRRITANT Matrix Scientific 090720
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11862
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A naphthol carrying a hydroxy group at position 1. ChEBI CHEBI:10319
  • Gas Chromatography
    • Retention Index (Kovats):

      1452 (estimated with error: 70) NIST Spectra mainlib_228210, replib_334163, replib_151125, replib_290089
      1517 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 90153; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 90153; Active phase: SE-30; Data type: Kovats RI; Authors: Sellier, F.; Tersac, G.; Guiochon, G., Etude de la polarite d'un poly(oxy aryl sulfonyl arylene) utilise comme phase stationnaire en chromatographie gaz-liquide, J. Chromatogr., 219, 1981, 213-224.) NIST Spectra nist ri
      1484 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 90153; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1487 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 90153; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1494 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 90153; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osselton, M.D.; Snelling, R.D., Chromatographic Identification of Pesticides, J. Chromatogr., 368, 1986, 265-271.) NIST Spectra nist ri
    • Retention Index (Lee):

      259.66 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 90153; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
      258.48 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 90153; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Horne, P.A., Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass, J. Anal. Appl. Pyrolysis, 31, 1995, 15-37.) NIST Spectra nist ri
      258.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; Start time: 2 min; CAS no: 90153; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri
      258.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 90153; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1483.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 90153; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1464 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 90153; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1483.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 90153; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1530 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 90153; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1490 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 90153; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1525 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 280 C; End time: 17.5 min; Start time: 0.5 min; CAS no: 90153; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Amorim, L.C.A.; Dimandja, J.-M.; Cardeal, Z. de.L., Analysis of hydroxylated polycyclic aromatoc hydrocarbons in urine using comprehensive two-dimensional gas chromatography with a flame ionization detector, J. Chromatogr. A., 1216, 2009, 2900-2904.) NIST Spectra nist ri
    • Retention Index (Linear):

      1473.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; CAS no: 90153; Active phase: OV-101; Data type: Linear RI; Authors: Ferchichi, L.; Messadi, D., Simulations de la retention et de l'effecacite de colonne en chromatographie en phase gazeuse a temperature programmee: theorie et application, Analusis, 22, 1994, 392-399.) NIST Spectra nist ri
      1494.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; CAS no: 90153; Active phase: OV-101; Data type: Linear RI; Authors: Ferchichi, L.; Messadi, D., Simulations de la retention et de l'effecacite de colonne en chromatographie en phase gazeuse a temperature programmee: theorie et application, Analusis, 22, 1994, 392-399.) NIST Spectra nist ri
      1510 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 90153; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      1517 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 90153; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      1504 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 90153; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1516 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 90153; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 288.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 144.0±10.6 °C
Index of Refraction: 1.678
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.86
ACD/KOC (pH 5.5): 925.71
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 96.90
ACD/KOC (pH 7.4): 916.66
Polar Surface Area: 20 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 122.0±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) =  2.69
    Log Kow (Exper. database match) =  2.85
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000274  (Modified Grain method)
    MP  (exp database):  95 deg C
    BP  (exp database):  288 deg C
    VP  (exp database):  2.74E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00135 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):  1126
       log Kow used: 2.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  866 mg/L (24 deg C)
        Exper. Ref:  HASSETT,JJ ET AL (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1244.5 mg/L
    Wat Sol (Exper. database match) =  866.00
       Exper. Ref:  HASSETT,JJ ET AL (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-008  atm-m3/mole
   Group Method:   4.55E-008  atm-m3/mole
   Exper Database: 5.70E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.616E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (exp database)
  Log Kaw used:  -5.633  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7947
   Biowin2 (Non-Linear Model)     :   0.8665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9369  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4050
   Biowin6 (MITI Non-Linear Model):   0.4238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2488
 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):  0.18 Pa (0.00135 mm Hg)
  Log Koa (Koawin est  ): 8.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  7.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000602 
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.00594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 1.494 (BCF = 31.22)
       log Kow used: 2.85 (expkow database)

 Volatilization from Water:
    Henry LC:  5.7E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.233E+004  hours   (513.9 days)
    Half-Life from Model Lake : 1.347E+005  hours   (5611 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.0471          0.467        1000       
   Water     25.6            360          1000       
   Soil      74              720          1000       
   Sediment  0.325           3.24e+003    0          
     Persistence Time: 462 hr




                    

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