Chemical Properties of «beta»-Alanine, N-(4-methoxybenzoyl)-, butyl ester

InChI

InChI=1S/C15H21NO4/c1-3-4-11-20-14(17)9-10-16-15(18)12-5-7-13(19-2)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)

InChI Key

KJTGEZLIBWLDCR-UHFFFAOYSA-N

Formula

C15H21NO4

SMILES

CCCCOC(=O)CCNC(=O)c1ccc(OC)cc1

Molecular Weight¹

279.33

• 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	0.8563		Relay (1.0) Calculated Property
ΔfG°	-200.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-677.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.93	kJ/mol	Joback Calculated Property
ΔvapH°	98.54	kJ/mol	Relay (1.0) Calculated Property
IE	8.45	eV	Relay (1.0) Calculated Property
log10WS	-3.35		Relay (1.0) Calculated Property
logPoct/wat	2.158		Crippen Calculated Property
McVol	223.310	ml/mol	McGowan Calculated Property
Pc	1998.33	kPa	Joback Calculated Property
Inp	[2397.00; 2397.00]
Inp	2397.00		NIST
Inp	2397.00		NIST
Tboil	634.85	K	Relay (1.0) Calculated Property
Tc	843.71	K	Relay (1.0) Calculated Property
Tfus	332.02	K	Relay (1.0) Calculated Property
Vc	0.814	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[648.74; 718.96]	J/mol×K	[777.01; 981.78]
Cp,gas	648.74	J/mol×K	777.01	Joback Calculated Property
Cp,gas	662.86	J/mol×K	811.14	Joback Calculated Property
Cp,gas	676.00	J/mol×K	845.27	Joback Calculated Property
Cp,gas	688.16	J/mol×K	879.40	Joback Calculated Property
Cp,gas	699.37	J/mol×K	913.52	Joback Calculated Property
Cp,gas	709.63	J/mol×K	947.65	Joback Calculated Property
Cp,gas	718.96	J/mol×K	981.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-methoxybenzoyl)-, butyl ester.

Sources

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

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