Chemical Properties of Benzenecarbothioic acid, S-methyl ester (CAS 5925-68-8)

InChI

InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

InChI Key

RQVWTMCUTHKGCM-UHFFFAOYSA-N

Formula

C8H8OS

SMILES

CSC(=O)c1ccccc1

Molecular Weight¹

152.21

CAS

5925-68-8

Other Names

• Benzoic acid, thio-, S-methyl ester
• S-Methyl thiobenzoate
• Thiobenzoic acid S-methyl ester
• Methyl thiobenzoate

• 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°	33.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-42.63	kJ/mol	Joback Calculated Property
ΔfusH°	16.25	kJ/mol	Joback Calculated Property
ΔvapH°	49.24	kJ/mol	Joback Calculated Property
log10WS	-2.51		Crippen Calculated Property
logPoct/wat	2.190		Crippen Calculated Property
McVol	117.740	ml/mol	McGowan Calculated Property
Pc	4031.24	kPa	Joback Calculated Property
Inp	[1295.00; 1316.00]
Inp	1298.60		NIST
Inp	1295.00		NIST
Inp	1316.00		NIST
Tboil	531.77	K	Joback Calculated Property
Tc	776.43	K	Joback Calculated Property
Tfus	290.67	K	Joback Calculated Property
Vc	0.435	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[237.47; 297.16]	J/mol×K	[531.77; 776.43]
Cp,gas	237.47	J/mol×K	531.77	Joback Calculated Property
Cp,gas	249.47	J/mol×K	572.55	Joback Calculated Property
Cp,gas	260.61	J/mol×K	613.32	Joback Calculated Property
Cp,gas	270.92	J/mol×K	654.10	Joback Calculated Property
Cp,gas	280.43	J/mol×K	694.88	Joback Calculated Property
Cp,gas	289.16	J/mol×K	735.65	Joback Calculated Property
Cp,gas	297.16	J/mol×K	776.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzenecarbothioic acid, S-methyl ester.

Sources

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

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