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

InChI

InChI=1S/C18H27NO4/c1-3-4-5-6-7-14-23-17(20)12-13-19-18(21)15-8-10-16(22-2)11-9-15/h8-11H,3-7,12-14H2,1-2H3,(H,19,21)

InChI Key

OXOLRTPQINANCC-UHFFFAOYSA-N

Formula

C18H27NO4

SMILES

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

Molecular Weight¹

321.41

• 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	0.9729		Relay (1.0) Calculated Property
ΔfG°	-174.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-739.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.70	kJ/mol	Joback Calculated Property
ΔvapH°	107.56	kJ/mol	Relay (1.0) Calculated Property
IE	8.47	eV	Relay (1.0) Calculated Property
log10WS	-4.49		Relay (1.0) Calculated Property
logPoct/wat	3.329		Crippen Calculated Property
McVol	265.580	ml/mol	McGowan Calculated Property
Pc	1568.47	kPa	Joback Calculated Property
Inp	[2698.00; 2698.00]
Inp	2698.00		NIST
Inp	2698.00		NIST
Tboil	656.40	K	Relay (1.0) Calculated Property
Tc	870.99	K	Relay (1.0) Calculated Property
Tfus	338.93	K	Relay (1.0) Calculated Property
Vc	0.975	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[819.30; 892.45]	J/mol×K	[845.65; 1048.83]
Cp,gas	819.30	J/mol×K	845.65	Joback Calculated Property
Cp,gas	834.18	J/mol×K	879.51	Joback Calculated Property
Cp,gas	847.96	J/mol×K	913.38	Joback Calculated Property
Cp,gas	860.66	J/mol×K	947.24	Joback Calculated Property
Cp,gas	872.29	J/mol×K	981.10	Joback Calculated Property
Cp,gas	882.88	J/mol×K	1014.97	Joback Calculated Property
Cp,gas	892.45	J/mol×K	1048.83	Joback Calculated Property

Similar Compounds

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

Sources

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

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