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

• 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	0.8165		Relay (1.0) Calculated Property
ΔfG°	-202.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-682.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.41	kJ/mol	Joback Calculated Property
ΔvapH°	95.37	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
log10WS	-3.27		Relay (1.0) 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	632.20	K	Relay (1.0) Calculated Property
Tc	841.35	K	Relay (1.0) Calculated Property
Tfus	331.11	K	Relay (1.0) Calculated Property
Vc	0.810	m3/kmol	Relay (1.0) 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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.