Chemical Properties of «beta»- Alanine, N-(3-methylbenzoyl)-, ethyl ester

InChI

InChI=1S/C13H17NO3/c1-3-17-12(15)7-8-14-13(16)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H,14,16)

InChI Key

XGJJYYYJPAKHJA-UHFFFAOYSA-N

Formula

C13H17NO3

SMILES

CCOC(=O)CCNC(=O)c1cccc(C)c1

Molecular Weight¹

235.28

• 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	0.7063		Relay (1.0) Calculated Property
ΔfG°	-112.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-532.75	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.56	kJ/mol	Joback Calculated Property
ΔvapH°	90.93	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-2.82		Relay (1.0) Calculated Property
logPoct/wat	1.678		Crippen Calculated Property
McVol	189.260	ml/mol	McGowan Calculated Property
Pc	2431.44	kPa	Joback Calculated Property
Inp	[2008.00; 2008.00]
Inp	2008.00		NIST
Inp	2008.00		NIST
Tboil	604.42	K	Relay (1.0) Calculated Property
Tc	816.41	K	Relay (1.0) Calculated Property
Tfus	320.02	K	Relay (1.0) Calculated Property
Vc	0.689	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[513.91; 583.15]	J/mol×K	[708.83; 919.30]
Cp,gas	513.91	J/mol×K	708.83	Joback Calculated Property
Cp,gas	527.62	J/mol×K	743.91	Joback Calculated Property
Cp,gas	540.44	J/mol×K	778.99	Joback Calculated Property
Cp,gas	552.38	J/mol×K	814.07	Joback Calculated Property
Cp,gas	563.47	J/mol×K	849.14	Joback Calculated Property
Cp,gas	573.71	J/mol×K	884.22	Joback Calculated Property
Cp,gas	583.15	J/mol×K	919.30	Joback Calculated Property

Similar Compounds

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

Sources

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

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