Chemical Properties of BENZENECARBOTHIOIC ACID

InChI

InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

InChI Key

UIJGNTRUPZPVNG-UHFFFAOYSA-N

Formula

C7H6OS

SMILES

O=C(S)c1ccccc1

Molecular Weight¹

138.19

Other Names

• Acido mercaptobenzoico
• Benzoic acid, thio-
• Benzoyl thiol
• Monothiobenzoic acid
• Thiobenzoic 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).
• 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	0.4452		Relay (1.0) Calculated Property
ΔfG°	20.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-54.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.57	kJ/mol	Joback Calculated Property
ΔvapH°	68.77	kJ/mol	Relay (1.0) Calculated Property
IE	[9.00; 9.60]	eV
IE	9.00	eV	NIST
IE	9.60	eV	NIST
log10WS	-2.41		Relay (1.0) Calculated Property
logPoct/wat	1.757		Crippen Calculated Property
McVol	103.650	ml/mol	McGowan Calculated Property
Pc	4876.56	kPa	Joback Calculated Property
Tboil	490.47	K	Relay (1.0) Calculated Property
Tc	757.46	K	Relay (1.0) Calculated Property
Tfus	293.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.355	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[118.43; 276.33]	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			-1.51300e+01
Coefficient B			5.89200e-01
Coefficient C			-3.91900e-04
Coefficient D			9.41600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	118.43	J/mol×K	273.00	Calculated Property
Cp,gas	148.44	J/mol×K	353.78	Calculated Property
Cp,gas	174.63	J/mol×K	434.56	Calculated Property
Cp,gas	197.31	J/mol×K	515.33	Calculated Property
Cp,gas	216.78	J/mol×K	596.11	Calculated Property
Cp,gas	233.34	J/mol×K	676.89	Calculated Property
Cp,gas	247.27	J/mol×K	757.67	Calculated Property
Cp,gas	258.88	J/mol×K	838.44	Calculated Property
Cp,gas	268.47	J/mol×K	919.22	Calculated Property
Cp,gas	276.33	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to BENZENECARBOTHIOIC ACID.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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