Chemical Properties of l-Methionine, N-(4-bromobenzoyl)-, methyl ester

InChI

InChI=1S/C13H16BrNO3S/c1-18-13(17)11(7-8-19-2)15-12(16)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)

InChI Key

SAJBRQJWHODIEA-UHFFFAOYSA-N

Formula

C13H16BrNO3S

SMILES

COC(=O)C(CCSC)NC(=O)c1ccc(Br)cc1

Molecular Weight¹

346.24

• 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	0.6815		Relay (1.0) Calculated Property
ΔfG°	-67.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-461.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.45	kJ/mol	Joback Calculated Property
ΔvapH°	102.53	kJ/mol	Relay (1.0) Calculated Property
IE	8.47	eV	Relay (1.0) Calculated Property
log10WS	-3.68		Relay (1.0) Calculated Property
logPoct/wat	2.474		Crippen Calculated Property
McVol	223.110	ml/mol	McGowan Calculated Property
Pc	2673.54	kPa	Joback Calculated Property
Inp	[2399.00; 2399.00]
Inp	2399.00		NIST
Inp	2399.00		NIST
Tboil	642.72	K	Relay (1.0) Calculated Property
Tc	878.75	K	Relay (1.0) Calculated Property
Tfus	390.35	K	Relay (1.0) Calculated Property
Vc	0.736	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[599.39; 651.78]	J/mol×K	[843.33; 1080.85]
Cp,gas	599.39	J/mol×K	843.33	Joback Calculated Property
Cp,gas	610.75	J/mol×K	882.92	Joback Calculated Property
Cp,gas	621.02	J/mol×K	922.50	Joback Calculated Property
Cp,gas	630.22	J/mol×K	962.09	Joback Calculated Property
Cp,gas	638.40	J/mol×K	1001.68	Joback Calculated Property
Cp,gas	645.57	J/mol×K	1041.26	Joback Calculated Property
Cp,gas	651.78	J/mol×K	1080.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Methionine, N-(4-bromobenzoyl)-, methyl ester.

Sources

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

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