Chemical Properties of 2-(Methylthio)benzoic acid, 3-bromobenzyl ester

InChI

InChI=1S/C15H13BrO2S/c1-19-14-8-3-2-7-13(14)15(17)18-10-11-5-4-6-12(16)9-11/h2-9H,10H2,1H3

InChI Key

DCDMMHUZUGQWFZ-UHFFFAOYSA-N

Formula

C15H13BrO2S

SMILES

CSc1ccccc1C(=O)OCc1cccc(Br)c1

Molecular Weight¹

337.23

• 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	0.6319		Relay (1.0) Calculated Property
ΔfG°	94.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-150.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.11	kJ/mol	Joback Calculated Property
ΔvapH°	100.16	kJ/mol	Relay (1.0) Calculated Property
IE	8.18	eV	Relay (1.0) Calculated Property
log10WS	-5.52		Relay (1.0) Calculated Property
logPoct/wat	4.528		Crippen Calculated Property
McVol	215.980	ml/mol	McGowan Calculated Property
Pc	2787.66	kPa	Joback Calculated Property
Inp	[2528.00; 2528.00]
Inp	2528.00		NIST
Inp	2528.00		NIST
Tboil	646.98	K	Relay (1.0) Calculated Property
Tc	906.26	K	Relay (1.0) Calculated Property
Tfus	308.93	K	Relay (1.0) Calculated Property
Vc	0.744	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[549.48; 606.21]	J/mol×K	[817.15; 1080.96]
Cp,gas	549.48	J/mol×K	817.15	Joback Calculated Property
Cp,gas	561.98	J/mol×K	861.12	Joback Calculated Property
Cp,gas	573.19	J/mol×K	905.09	Joback Calculated Property
Cp,gas	583.16	J/mol×K	949.06	Joback Calculated Property
Cp,gas	591.95	J/mol×K	993.03	Joback Calculated Property
Cp,gas	599.62	J/mol×K	1037.00	Joback Calculated Property
Cp,gas	606.21	J/mol×K	1080.96	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-(Methylthio)benzoic acid, 3-bromobenzyl ester.

Sources

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

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