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

InChI

InChI=1S/C20H30BrNO3/c1-2-3-4-5-6-7-8-11-16-25-19(23)14-15-22-20(24)17-12-9-10-13-18(17)21/h9-10,12-13H,2-8,11,14-16H2,1H3,(H,22,24)

InChI Key

XCCAPTHWPPTKGA-UHFFFAOYSA-N

Formula

C20H30BrNO3

SMILES

CCCCCCCCCCOC(=O)CCNC(=O)c1ccccc1Br

Molecular Weight¹

412.36

• 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°	-38.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-508.65	kJ/mol	Joback Calculated Property
ΔfusH°	55.98	kJ/mol	Joback Calculated Property
ΔvapH°	91.82	kJ/mol	Joback Calculated Property
log10WS	-6.86		Crippen Calculated Property
logPoct/wat	5.253		Crippen Calculated Property
McVol	305.390	ml/mol	McGowan Calculated Property
Pc	1444.64	kPa	Joback Calculated Property
Inp	[3052.00; 3052.00]
Inp	3052.00		NIST
Inp	3052.00		NIST
Tboil	935.15	K	Joback Calculated Property
Tc	1150.57	K	Joback Calculated Property
Tfus	588.65	K	Joback Calculated Property
Vc	1.175	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[947.11; 1017.55]	J/mol×K	[935.15; 1150.57]
Cp,gas	947.11	J/mol×K	935.15	Joback Calculated Property
Cp,gas	961.37	J/mol×K	971.05	Joback Calculated Property
Cp,gas	974.55	J/mol×K	1006.96	Joback Calculated Property
Cp,gas	986.70	J/mol×K	1042.86	Joback Calculated Property
Cp,gas	997.88	J/mol×K	1078.76	Joback Calculated Property
Cp,gas	1008.14	J/mol×K	1114.66	Joback Calculated Property
Cp,gas	1017.55	J/mol×K	1150.57	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2-bromobenzoyl)-, decyl ester.

Sources

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

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