Chemical Properties of «beta»-Alanine, N-(3-bromobenzoyl)-, ethyl ester

InChI

InChI=1S/C12H14BrNO3/c1-2-17-11(15)6-7-14-12(16)9-4-3-5-10(13)8-9/h3-5,8H,2,6-7H2,1H3,(H,14,16)

InChI Key

NMGLDLCSHSHWHY-UHFFFAOYSA-N

Formula

C12H14BrNO3

SMILES

CCOC(=O)CCNC(=O)c1cccc(Br)c1

Molecular Weight¹

300.15

• 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°	-106.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-343.53	kJ/mol	Joback Calculated Property
ΔfusH°	35.26	kJ/mol	Joback Calculated Property
ΔvapH°	74.02	kJ/mol	Joback Calculated Property
log10WS	-3.52		Crippen Calculated Property
logPoct/wat	2.132		Crippen Calculated Property
McVol	192.670	ml/mol	McGowan Calculated Property
Pc	2881.21	kPa	Joback Calculated Property
Inp	[2171.00; 2171.00]
Inp	2171.00		NIST
Inp	2171.00		NIST
Tboil	752.11	K	Joback Calculated Property
Tc	975.87	K	Joback Calculated Property
Tfus	498.49	K	Joback Calculated Property
Vc	0.727	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[496.89; 554.79]	J/mol×K	[752.11; 975.87]
Cp,gas	496.89	J/mol×K	752.11	Joback Calculated Property
Cp,gas	508.65	J/mol×K	789.40	Joback Calculated Property
Cp,gas	519.52	J/mol×K	826.70	Joback Calculated Property
Cp,gas	529.54	J/mol×K	863.99	Joback Calculated Property
Cp,gas	538.74	J/mol×K	901.28	Joback Calculated Property
Cp,gas	547.14	J/mol×K	938.57	Joback Calculated Property
Cp,gas	554.79	J/mol×K	975.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-bromobenzoyl)-, ethyl ester.

Sources

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

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