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

• 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	0.6949		Relay (1.0) Calculated Property
ΔfG°	-106.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-484.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.26	kJ/mol	Joback Calculated Property
ΔvapH°	95.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-3.63		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	[2171.00; 2171.00]
Inp	2171.00		NIST
Inp	2171.00		NIST
Tboil	617.45	K	Relay (1.0) Calculated Property
Tc	841.22	K	Relay (1.0) Calculated Property
Tfus	329.40	K	Relay (1.0) Calculated Property
Vc	0.678	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-(3-bromobenzoyl)-, ethyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.