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

InChI

InChI=1S/C15H21NO4/c1-11(2)10-20-14(17)7-8-16-15(18)12-5-4-6-13(9-12)19-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,18)

InChI Key

MIGNQEYWFONBNO-UHFFFAOYSA-N

Formula

C15H21NO4

SMILES

COc1cccc(C(=O)NCCC(=O)OCC(C)C)c1

Molecular Weight¹

279.33

• 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°	-202.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-569.28	kJ/mol	Joback Calculated Property
ΔfusH°	35.41	kJ/mol	Joback Calculated Property
ΔvapH°	76.28	kJ/mol	Joback Calculated Property
log10WS	-3.07		Crippen Calculated Property
logPoct/wat	2.014		Crippen Calculated Property
McVol	223.310	ml/mol	McGowan Calculated Property
Pc	2012.70	kPa	Joback Calculated Property
Inp	[2293.00; 2293.00]
Inp	2293.00		NIST
Inp	2293.00		NIST
Tboil	776.57	K	Joback Calculated Property
Tc	984.18	K	Joback Calculated Property
Tfus	479.73	K	Joback Calculated Property
Vc	0.845	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[649.30; 720.14]	J/mol×K	[776.57; 984.18]
Cp,gas	649.30	J/mol×K	776.57	Joback Calculated Property
Cp,gas	663.62	J/mol×K	811.17	Joback Calculated Property
Cp,gas	676.92	J/mol×K	845.77	Joback Calculated Property
Cp,gas	689.21	J/mol×K	880.38	Joback Calculated Property
Cp,gas	700.50	J/mol×K	914.98	Joback Calculated Property
Cp,gas	710.81	J/mol×K	949.58	Joback Calculated Property
Cp,gas	720.14	J/mol×K	984.18	Joback Calculated Property

Similar Compounds

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

Sources

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

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