Chemical Properties of Benzoic acid, 2-(isopropylthio)-

InChI

InChI=1S/C10H12O2S/c1-7(2)12-10(11)8-5-3-4-6-9(8)13/h3-7,13H,1-2H3

InChI Key

KIFAIZBEBNZNBY-UHFFFAOYSA-N

Formula

C10H12O2S

SMILES

CC(C)OC(=O)c1ccccc1S

Molecular Weight¹

196.27

• 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°	-70.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-236.27	kJ/mol	Joback Calculated Property
ΔfusH°	18.61	kJ/mol	Joback Calculated Property
ΔvapH°	56.30	kJ/mol	Joback Calculated Property
log10WS	-3.18		Crippen Calculated Property
logPoct/wat	2.541		Crippen Calculated Property
McVol	151.790	ml/mol	McGowan Calculated Property
Pc	3287.81	kPa	Joback Calculated Property
Inp	[1686.00; 1686.00]
Inp	1686.00		NIST
Inp	1686.00		NIST
Tboil	598.57	K	Joback Calculated Property
Tc	836.81	K	Joback Calculated Property
Tfus	335.02	K	Joback Calculated Property
Vc	0.559	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[348.05; 416.92]	J/mol×K	[598.57; 836.81]
Cp,gas	348.05	J/mol×K	598.57	Joback Calculated Property
Cp,gas	361.71	J/mol×K	638.28	Joback Calculated Property
Cp,gas	374.48	J/mol×K	677.98	Joback Calculated Property
Cp,gas	386.36	J/mol×K	717.69	Joback Calculated Property
Cp,gas	397.38	J/mol×K	757.40	Joback Calculated Property
Cp,gas	407.56	J/mol×K	797.10	Joback Calculated Property
Cp,gas	416.92	J/mol×K	836.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-(isopropylthio)-.

Sources

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

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