Chemical Properties of Benzoic acid, 3-mercapto- (CAS 4869-59-4)

InChI

InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)

InChI Key

RSFDFESMVAIVKO-UHFFFAOYSA-N

Formula

C7H6O2S

SMILES

O=C(O)c1cccc(S)c1

Molecular Weight¹

154.19

CAS

4869-59-4

Other Names

• 3-Mercaptobenzoic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-125.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-189.08	kJ/mol	Joback Calculated Property
ΔfusH°	17.27	kJ/mol	Joback Calculated Property
ΔvapH°	64.28	kJ/mol	Joback Calculated Property
log10WS	-2.05		Crippen Calculated Property
logPoct/wat	1.673		Crippen Calculated Property
McVol	109.520	ml/mol	McGowan Calculated Property
Pc	5446.55	kPa	Joback Calculated Property
Inp	[1490.00; 1490.00]
Inp	1490.00		NIST
Inp	1490.00		NIST
Tboil	600.13	K	Joback Calculated Property
Tc	829.79	K	Joback Calculated Property
Tfus	354.80	K	Joback Calculated Property
Vc	0.399	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[231.89; 272.77]	J/mol×K	[600.13; 829.79]
Cp,gas	231.89	J/mol×K	600.13	Joback Calculated Property
Cp,gas	240.11	J/mol×K	638.41	Joback Calculated Property
Cp,gas	247.73	J/mol×K	676.68	Joback Calculated Property
Cp,gas	254.78	J/mol×K	714.96	Joback Calculated Property
Cp,gas	261.28	J/mol×K	753.24	Joback Calculated Property
Cp,gas	267.27	J/mol×K	791.51	Joback Calculated Property
Cp,gas	272.77	J/mol×K	829.79	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-mercapto-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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