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Salicylic acid C7H6O3 structure – Flashcards

Flashcard maker : Cara Robinson

Contents

Lambda Max:
Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Experimental Gravity:
Experimental Solubility:
Predicted Melting Point:
Appearance:
Stability:
Toxicity:
Safety:
Target Organs:
Compound Source:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

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161 °C Oxford University Chemical Safety Data (No longer updated) More details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211 °C Oxford University Chemical Safety Data (No longer updated) More details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

Salicylic acid C7H6O3 structure – Flashcards

Lambda Max:

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Target Organs:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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