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

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.6481		Relay (1.0) Calculated Property
ΔfG°	-203.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-275.84	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.72	kJ/mol	Joback Calculated Property
ΔvapH°	98.06	kJ/mol	Relay (1.0) Calculated Property
IE	8.78	eV	Relay (1.0) Calculated Property
log10WS	-2.20		Relay (1.0) Calculated Property
logPoct/wat	1.673		Crippen Calculated Property
McVol	109.520	ml/mol	McGowan Calculated Property
Pc	4952.36	kPa	Joback Calculated Property
Inp	[1490.00; 1490.00]
Inp	1490.00		NIST
Inp	1490.00		NIST
Tboil	575.50	K	Relay (1.0) Calculated Property
Tc	836.33	K	Relay (1.0) Calculated Property
Tfus	430.47	K	Relay (1.0) Calculated Property
Vc	0.360	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[133.68; 295.05]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.59000e+00
Coefficient B			6.08500e-01
Coefficient C			-4.16160e-04
Coefficient D			1.06300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	133.68	J/mol×K	273.00	Calculated Property
Cp,gas	164.30	J/mol×K	353.78	Calculated Property
Cp,gas	190.97	J/mol×K	434.56	Calculated Property
Cp,gas	214.02	J/mol×K	515.33	Calculated Property
Cp,gas	233.78	J/mol×K	596.11	Calculated Property
Cp,gas	250.59	J/mol×K	676.89	Calculated Property
Cp,gas	264.78	J/mol×K	757.67	Calculated Property
Cp,gas	276.70	J/mol×K	838.44	Calculated Property
Cp,gas	286.68	J/mol×K	919.22	Calculated Property
Cp,gas	295.05	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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