Chemical Properties of «beta»-Alanine, N-(3-methoxybenzoyl)-, hexyl ester

InChI

InChI=1S/C17H25NO4/c1-3-4-5-6-12-22-16(19)10-11-18-17(20)14-8-7-9-15(13-14)21-2/h7-9,13H,3-6,10-12H2,1-2H3,(H,18,20)

InChI Key

ICBQEPSZEMDQMZ-UHFFFAOYSA-N

Formula

C17H25NO4

SMILES

CCCCCCOC(=O)CCNC(=O)c1cccc(OC)c1

Molecular Weight¹

307.38

• 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	0.9297		Relay (1.0) Calculated Property
ΔfG°	-183.41	kJ/mol	Joback Calculated Property
ΔfH°gas	-709.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.11	kJ/mol	Joback Calculated Property
ΔvapH°	103.71	kJ/mol	Relay (1.0) Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
log10WS	-4.09		Relay (1.0) Calculated Property
logPoct/wat	2.939		Crippen Calculated Property
McVol	251.490	ml/mol	McGowan Calculated Property
Pc	1694.90	kPa	Joback Calculated Property
Inp	[2545.00; 2545.00]
Inp	2545.00		NIST
Inp	2545.00		NIST
Tboil	647.11	K	Relay (1.0) Calculated Property
Tc	863.85	K	Relay (1.0) Calculated Property
Tfus	316.22	K	Relay (1.0) Calculated Property
Vc	0.919	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[761.56; 833.92]	J/mol×K	[822.77; 1025.84]
Cp,gas	761.56	J/mol×K	822.77	Joback Calculated Property
Cp,gas	776.21	J/mol×K	856.62	Joback Calculated Property
Cp,gas	789.80	J/mol×K	890.46	Joback Calculated Property
Cp,gas	802.35	J/mol×K	924.31	Joback Calculated Property
Cp,gas	813.88	J/mol×K	958.15	Joback Calculated Property
Cp,gas	824.40	J/mol×K	992.00	Joback Calculated Property
Cp,gas	833.92	J/mol×K	1025.84	Joback Calculated Property

Similar Compounds

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

Sources

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

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