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

InChI

InChI=1S/C15H20BrNO3/c1-2-3-4-10-20-14(18)8-9-17-15(19)12-6-5-7-13(16)11-12/h5-7,11H,2-4,8-10H2,1H3,(H,17,19)

InChI Key

ZRIKBCGLJWWFTM-UHFFFAOYSA-N

Formula

C15H20BrNO3

SMILES

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

Molecular Weight¹

342.23

• 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°	-80.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-405.45	kJ/mol	Joback Calculated Property
ΔfusH°	43.03	kJ/mol	Joback Calculated Property
ΔvapH°	80.70	kJ/mol	Joback Calculated Property
log10WS	-4.77		Crippen Calculated Property
logPoct/wat	3.302		Crippen Calculated Property
McVol	234.940	ml/mol	McGowan Calculated Property
Pc	2161.32	kPa	Joback Calculated Property
Inp	[2474.00; 2474.00]
Inp	2474.00		NIST
Inp	2474.00		NIST
Tboil	820.75	K	Joback Calculated Property
Tc	1036.51	K	Joback Calculated Property
Tfus	532.30	K	Joback Calculated Property
Vc	0.894	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[658.84; 722.80]	J/mol×K	[820.75; 1036.51]
Cp,gas	658.84	J/mol×K	820.75	Joback Calculated Property
Cp,gas	671.75	J/mol×K	856.71	Joback Calculated Property
Cp,gas	683.71	J/mol×K	892.67	Joback Calculated Property
Cp,gas	694.76	J/mol×K	928.63	Joback Calculated Property
Cp,gas	704.93	J/mol×K	964.59	Joback Calculated Property
Cp,gas	714.26	J/mol×K	1000.55	Joback Calculated Property
Cp,gas	722.80	J/mol×K	1036.51	Joback Calculated Property

Similar Compounds

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

Sources

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

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