ChemSpider 2D Image | Salicylic acid | C7H6O3

Salicylic acid

  • Molecular FormulaC7H6O3
  • Average mass138.121 Da
  • Monoisotopic mass138.031693 Da
  • ChemSpider ID331

More details:



Featured data source



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

2 Hydroxybenzoic Acid
2-Hydroxybenzenecarboxylic acid
2-hydroxybenzoic acid
2-hydroxy-benzoic acid
69-72-7 [RN]
Acid, 2-Hydroxybenzoic
Acid, o-Hydroxybenzoic
Acid, ortho-Hydroxybenzoic
Acid, Salicylic
Acide salicylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:16914 [DBID]
105910_ALDRICH [DBID]
247588_SIAL [DBID]
27301_SIAL [DBID]
84210_FLUKA [DBID]
AI3-02407 [DBID]
AIDS006789 [DBID]
AIDS-006789 [DBID]
bmse000252 [DBID]
BRN 0774890 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
      White to faint yellow crystalline powder; faint nutty odour Food and Agriculture Organization of the United Nations 2-Hydroxybenzoic acid
    • Stability:

      Stable. Substances to be avoided include oxidizing agents, strong bases, iodine, fluorine. Combustible. Sensitive to light. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 891 mg kg-1, ORL-MUS LD50 480 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-37/38-41 Alfa Aesar 30782, A12253
      26-36/37/39 Alfa Aesar 30782
      26-36/37/39-60 Alfa Aesar 30782, A12253
      Danger Alfa Aesar 30782, A12253
      H318-H302-H335-H315 Alfa Aesar 30782, A12253
      Harmful/Irritant/Corrosive/Light Sensitive/dangerous for environment SynQuest 2629-1-Y8, 62019
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 30782, A12253
      R21/22,R34,R36/37/38,R51 SynQuest 2629-1-Y8, 62019
      S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 2629-1-Y8, 62019
      Safety glasses. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Causes GI injury, skin and eye irritation Alfa Aesar 30782, A12253
      Xn Abblis Chemicals AB1002436
    • Compound Source:

      Alibertia sessilis (Rubiaceae) Susan Richardson [Structure found in Chemspider, confirmed from name-to-structure, The Merck Index Online, ChEBi and ChEMBL]
      Isolated from a plant Susan Richardson [Structure found in Chemspider, confirmed from name-to-structure, The Merck Index Online, ChEBi and ChEMBL]
  • Gas Chromatography
    • Retention Index (Kovats):

      1371 (estimated with error: 89) NIST Spectra mainlib_375214, replib_312942, replib_3579, replib_156389, replib_228166, replib_245935
      1266 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 69727; Active phase: DB-1; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      1277 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 130 C; CAS no: 69727; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      1296 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Start T: 130 C; CAS no: 69727; Active phase: BP-1; Carrier gas: N2; Phase thickness: 1 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      1305 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 69727; Active phase: OV-1; Data type: Kovats RI; Authors: Berninger, H.; Moller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 37, 1977, 295-305.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1291 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 230 C; CAS no: 69727; Active phase: SE-30; Data type: Normal alkane RI; Authors: Shakirov, L.G.; Tsypysheva, L.G.; Suleimamova, R.A.; Naimushin, A.I.; Tsypyshev, O.Yu., Gas chromatographic determination of the products of the synthesis of chlorine-substituted salicylic acids, Zh. Anal. Khim., 43, 1988, 143-146.) NIST Spectra nist ri
      1263 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 130 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 69727; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 11, 1987, 8-11.) NIST Spectra nist ri
      1308 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 69727; 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
      1330 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 69727; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMS; Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can.Soc.Forens.Sci.J., 9(2), 1975, 69-74., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 69727; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb W AW DMS (80-100 mesh); Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1976, 69-74.) NIST Spectra nist ri
      1342 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 69727; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri
    • Retention Index (Linear):

      1308 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 69727; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1330 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 69727; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri
      1326 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 69727; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 336.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 144.5±19.1 °C
Index of Refraction: 1.616
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 100.4±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) =  2.24
    Log Kow (Exper. database match) =  2.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-005  (Modified Grain method)
    MP  (exp database):  158 deg C
    BP  (exp database):  211 @ 20 mm Hg deg C
    VP  (exp database):  8.20E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0017 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):  3808
       log Kow used: 2.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2240 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3634.1 mg/L
    Wat Sol (Exper. database match) =  2240.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   5.60E-012  atm-m3/mole
   Exper Database: 7.34E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (exp database)
  Log Kaw used:  -6.523  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.783
      Log Koa (experimental database):  7.440

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9745
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0382  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7753
   Biowin6 (MITI Non-Linear Model):   0.8757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8007
 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):  0.227 Pa (0.0017 mm Hg)
  Log Koa (Exp database): 7.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  6.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000478 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.000541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0001 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 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: 2.26 (expkow database)

 Volatilization from Water:
    Henry LC:  7.34E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 9.375E+004  hours   (3906 days)
    Half-Life from Model Lake : 1.023E+006  hours   (4.262E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.126           19.7         1000       
   Water     20.9            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 700 hr




                    

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