Chemical Properties of Benzoic acid, 2-hydroxy-5-sulfo- (CAS 97-05-2)

InChI

InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)

InChI Key

YCPXWRQRBFJBPZ-UHFFFAOYSA-N

Formula

C7H6O6S

SMILES

O=C(O)c1cc(S(=O)(=O)O)ccc1O

Molecular Weight¹

218.18

CAS

97-05-2

Other Names

• 2-Hydroxy-5-sulfobenzoic acid
• 2-Hydroxybenzoic-5-sulfonic acid
• 3-Carboxy-4-hydroxybenzenesulfonic acid
• 5-Sulfosalicylic acid
• 5-Sulphosalicylic acid
• Benzoic acid, 2-hydroxysulfo-
• NSC 190565
• Salicylic acid, 5-sulfo-
• Salicylic acid, sulfo-
• Salicylsulfonic acid
• Sulfosalicylic acid
• Sulphosalicylic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-960.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.93	kJ/mol	Joback Calculated Property
log10WS	-0.54		Relay (1.0) Calculated Property
logPoct/wat	0.337		Crippen Calculated Property
McVol	133.000	ml/mol	McGowan Calculated Property
Inp	[1265.00; 1265.00]
Inp	1265.00		NIST
Inp	1265.00		NIST
Tfus	561.38	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[345.27; 376.94]	J/mol×K	[757.51; 973.81]
Cp,gas	345.27	J/mol×K	757.51	Joback Calculated Property
Cp,gas	351.58	J/mol×K	793.56	Joback Calculated Property
Cp,gas	357.42	J/mol×K	829.61	Joback Calculated Property
Cp,gas	362.82	J/mol×K	865.66	Joback Calculated Property
Cp,gas	367.84	J/mol×K	901.71	Joback Calculated Property
Cp,gas	372.53	J/mol×K	937.76	Joback Calculated Property
Cp,gas	376.94	J/mol×K	973.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-hydroxy-5-sulfo-.

Mixtures

• Benzoic acid, 2-hydroxy-5-sulfo- + Water + Glycine, N-(carboxymethyl)-
• Carbon dioxide + Benzoic acid, 2-hydroxy-5-sulfo-
• Carbon dioxide + Benzoic acid, 2-hydroxy-5-sulfo- + 4-aminobenzoic acid

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Volumetric approach to the interaction of diglycine in aqueous solutions of sulpha drugs at T = 288.15 to 308.15 K
• Mixed Solubilities of 5-Sulfosalicylic Acid and p-Aminobenzoic Acid in Supercritical Carbon Dioxide
• Joback Method
• McGowan Method
• NIST Webbook

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