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

InChI

InChI=1S/C16H23NO4/c1-3-4-5-11-21-15(18)9-10-17-16(19)13-7-6-8-14(12-13)20-2/h6-8,12H,3-5,9-11H2,1-2H3,(H,17,19)

InChI Key

VHYNAJSUHWZOMZ-UHFFFAOYSA-N

Formula

C16H23NO4

SMILES

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

Molecular Weight¹

293.36

• 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°	-191.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-584.64	kJ/mol	Joback Calculated Property
ΔfusH°	41.52	kJ/mol	Joback Calculated Property
ΔvapH°	78.90	kJ/mol	Joback Calculated Property
log10WS	-3.73		Crippen Calculated Property
logPoct/wat	2.548		Crippen Calculated Property
McVol	237.400	ml/mol	McGowan Calculated Property
Pc	1837.26	kPa	Joback Calculated Property
Inp	[2446.00; 2446.00]
Inp	2446.00		NIST
Inp	2446.00		NIST
Tboil	799.89	K	Joback Calculated Property
Tc	1003.51	K	Joback Calculated Property
Tfus	506.00	K	Joback Calculated Property
Vc	0.906	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[704.68; 776.08]	J/mol×K	[799.89; 1003.51]
Cp,gas	704.68	J/mol×K	799.89	Joback Calculated Property
Cp,gas	719.08	J/mol×K	833.83	Joback Calculated Property
Cp,gas	732.46	J/mol×K	867.76	Joback Calculated Property
Cp,gas	744.84	J/mol×K	901.70	Joback Calculated Property
Cp,gas	756.23	J/mol×K	935.64	Joback Calculated Property
Cp,gas	766.63	J/mol×K	969.57	Joback Calculated Property
Cp,gas	776.08	J/mol×K	1003.51	Joback Calculated Property

Similar Compounds

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

Sources

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

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