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

InChI

InChI=1S/C17H25NO4/c1-13(2)6-5-11-22-16(19)9-10-18-17(20)14-7-4-8-15(12-14)21-3/h4,7-8,12-13H,5-6,9-11H2,1-3H3,(H,18,20)

InChI Key

YJAQMFQDUDNRHR-UHFFFAOYSA-N

Formula

C17H25NO4

SMILES

COc1cccc(C(=O)NCCC(=O)OCCCC(C)C)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	0.8890		Relay (1.0) Calculated Property
ΔfG°	-185.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-729.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.59	kJ/mol	Joback Calculated Property
ΔvapH°	101.68	kJ/mol	Relay (1.0) Calculated Property
IE	8.61	eV	Relay (1.0) Calculated Property
log10WS	-3.93		Relay (1.0) Calculated Property
logPoct/wat	2.794		Crippen Calculated Property
McVol	251.490	ml/mol	McGowan Calculated Property
Pc	1706.12	kPa	Joback Calculated Property
Inp	[2499.00; 2499.00]
Inp	2499.00		NIST
Inp	2499.00		NIST
Tboil	646.60	K	Relay (1.0) Calculated Property
Tc	861.72	K	Relay (1.0) Calculated Property
Tfus	328.14	K	Relay (1.0) Calculated Property
Vc	0.906	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[762.10; 834.88]	J/mol×K	[822.33; 1027.63]
Cp,gas	762.10	J/mol×K	822.33	Joback Calculated Property
Cp,gas	776.91	J/mol×K	856.55	Joback Calculated Property
Cp,gas	790.62	J/mol×K	890.76	Joback Calculated Property
Cp,gas	803.26	J/mol×K	924.98	Joback Calculated Property
Cp,gas	814.83	J/mol×K	959.20	Joback Calculated Property
Cp,gas	825.37	J/mol×K	993.42	Joback Calculated Property
Cp,gas	834.88	J/mol×K	1027.63	Joback Calculated Property

Similar Compounds

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

Sources

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

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