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

InChI

InChI=1S/C11H12BrNO3/c1-7(11(15)16-2)13-10(14)8-3-5-9(12)6-4-8/h3-7H,1-2H3,(H,13,14)

InChI Key

SMEWLRMRAWWXPJ-UHFFFAOYSA-N

Formula

C11H12BrNO3

SMILES

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

Molecular Weight¹

286.12

• 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°	-117.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-328.17	kJ/mol	Joback Calculated Property
ΔfusH°	29.15	kJ/mol	Joback Calculated Property
ΔvapH°	71.40	kJ/mol	Joback Calculated Property
log10WS	-3.21		Crippen Calculated Property
logPoct/wat	1.740		Crippen Calculated Property
McVol	178.580	ml/mol	McGowan Calculated Property
Pc	3231.98	kPa	Joback Calculated Property
Inp	[1910.00; 1910.00]
Inp	1910.00		NIST
Inp	1910.00		NIST
Tboil	728.79	K	Joback Calculated Property
Tc	960.48	K	Joback Calculated Property
Tfus	472.22	K	Joback Calculated Property
Vc	0.664	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[445.78; 501.64]	J/mol×K	[728.79; 960.48]
Cp,gas	445.78	J/mol×K	728.79	Joback Calculated Property
Cp,gas	457.24	J/mol×K	767.41	Joback Calculated Property
Cp,gas	467.80	J/mol×K	806.02	Joback Calculated Property
Cp,gas	477.49	J/mol×K	844.64	Joback Calculated Property
Cp,gas	486.34	J/mol×K	883.25	Joback Calculated Property
Cp,gas	494.38	J/mol×K	921.87	Joback Calculated Property
Cp,gas	501.64	J/mol×K	960.48	Joback Calculated Property

Similar Compounds

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

Sources

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

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