Chemical Properties of «beta»-Alanine, N-(2-bromobenzoyl)-, ethyl ester

InChI

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

InChI Key

ZMKVTXPMZTTWAM-UHFFFAOYSA-N

Formula

C12H14BrNO3

SMILES

CCOC(=O)CCNC(=O)c1ccccc1Br

Molecular Weight¹

300.15

• 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	0.6923		Relay (1.0) Calculated Property
ΔfG°	-106.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-484.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.26	kJ/mol	Joback Calculated Property
ΔvapH°	93.53	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-3.35		Relay (1.0) 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	[2141.00; 2141.00]
Inp	2141.00		NIST
Inp	2141.00		NIST
Tboil	617.32	K	Relay (1.0) Calculated Property
Tc	840.70	K	Relay (1.0) Calculated Property
Tfus	347.72	K	Relay (1.0) Calculated Property
Vc	0.679	m3/kmol	Relay (1.0) 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-(2-bromobenzoyl)-, ethyl ester.

Sources

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

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