Salicylic acid C7H6O3 structure

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Molecular Formula C7H6O3
Average mass 138.121 Da
Density 1.4±0.1 g/cm3
Boiling Point 336.3±0.0 °C at 760 mmHg
Flash Point 144.5±19.1 °C
Molar Refractivity 35.1±0.3 cm3
Polarizability 13.9±0.5 10-24cm3
Surface Tension 64.4±3.0 dyne/cm
Molar Volume 100.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Spectroscopy
    • Lambda Max:

      302 FooDB FDB000882
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      158-161 °C SynQuest
      159 °C TCI H1342, H0206
      158-161 °C (Literature) Indofine
      [026097]
      158-160 °C Alfa Aesar
      161 °C Oxford University Chemical Safety Data (No longer updated) More details
      158-161 °C Merck Millipore 2886, 818731
      160 °C Jean-Claude Bradley Open Melting Point Dataset 13811
      158 °C Jean-Claude Bradley Open Melting Point Dataset 16855, 17199, 28516, 28517, 28518, 28519, 28520, 28521, 28522, 28523
      161 °C Jean-Claude Bradley Open Melting Point Dataset 16114, 28516, 28517, 28518, 28519, 28520, 28521, 28522, 28523
      159.5 °C Jean-Claude Bradley Open Melting Point Dataset 28516, 28517, 28518, 28519, 28520, 28521, 28522, 28523
      159 °C Jean-Claude Bradley Open Melting Point Dataset 22461, 28516, 28517, 28518, 28519, 28520, 28521, 28522, 28523, 8406, 8897
      157 °C Jean-Claude Bradley Open Melting Point Dataset 13094, 8406, 8897
      158-160 °C Alfa Aesar A12253, 30782
      158-161 °C SynQuest 62019, 2629-1-Y8
      158-161 °C Oakwood 065853
      154-156 °C LabNetwork LN00194058
      158-161 °C (Literature) LabNetwork LN00194058
      158-161 °C (Literature) Indofine
      [026097]
      ,
      [026097]
      159 °C FooDB FDB000882
    • Experimental Boiling Point:

      211 deg C / 20 mm (372.9924 °C / 760 mmHg)
      Alfa Aesar
      211 °C / 20 mm Hg (372.9924 °C / 760 mmHg)
      Food and Agriculture Organization of the United Nations 2-Hydroxybenzoic acid
      211 °C Oxford University Chemical Safety Data (No longer updated) More details
      211 °C / 20 mm (372.9924 °C / 760 mmHg)
      Alfa Aesar A12253, 30782
      211 °C / 20 mmHg (372.9924 °C / 760 mmHg)
      SynQuest 62019, 2629-1-Y8
      211 °C (Literature) LabNetwork LN00194058
      20 °C / 211 mmHg (56.8241 °C / 760 mmHg)
      FooDB FDB000882
    • Experimental LogP:

      2.061 Vitas-M STK258681
    • Experimental Flash Point:

      157 °C Alfa Aesar
      157 °C Oxford University Chemical Safety Data (No longer updated) More details
      157 °C Alfa Aesar
      157 °F (69.4444 °C)
      Alfa Aesar A12253, 30782
      157 °C SynQuest 62019, 2629-1-Y8
      157 °C Oakwood 065853
      157 °C LabNetwork LN00194058
    • Experimental Gravity:

      1.443 g/mL Alfa Aesar A12253, 30782
      1.44 g/mL SynQuest 2629-1-Y8
    • Experimental Solubility:

      ethanol: 1 M at 20 ?C, clear, colorless Indofine
      [026097]
      ethanol: 1 M at 20 °C, clear, colorless Indofine
      [026097]
      No data available MedChem Express HY-B0167
      Soluble in alcohol, acetone, ether. Slightly soluble in cold water. More soluble in boiling water. Water solubility increased by Na3PO4, alkali acetates or alkali citrates Alfa Aesar 30782
      water:1.8 g/L MedChem Express http://www.medchemexpress.com/milnacipran-hydrochloride.html, HY-B0167
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      159 °C TCI
      159 °C TCI H1342, H0206
  • 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
    • Target Organs:

      COX inhibitor TargetMol T0649
    • 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]
    • Bio Activity:

      COX MedChem Express HY-B0167
      Immunology/Inflammation MedChem Express HY-B0167
      Immunology/Inflammation; MedChem Express HY-B0167
      Neuroscience TargetMol T0649
      Prostaglandin G/H synthase TargetMol T0649
      Salicylic acid is a natural product extract from Willow bark, well known as an antiinflammatory inhibitor of cyclooxygenase activity.; Target: Cyclooxygenase?COX?; Salicylic acid (from Latin salix, willow tree, from the bark of which the substance used to be obtained) is a monohydroxybenzoic acid, a type of phenolic acid and a beta hydroxy acid. MedChem Express HY-B0167
  • 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

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