Chemical Properties of «beta»-Alanine, N-(2-methylbenzoyl)-, propyl ester

InChI

InChI=1S/C14H19NO3/c1-3-10-18-13(16)8-9-15-14(17)12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,15,17)

InChI Key

WRZIYDBAFRCQKF-UHFFFAOYSA-N

Formula

C14H19NO3

SMILES

CCCOC(=O)CCNC(=O)c1ccccc1C

Molecular Weight¹

249.31

• 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	0.7494		Relay (1.0) Calculated Property
ΔfG°	-103.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-542.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.15	kJ/mol	Joback Calculated Property
ΔvapH°	87.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.77	eV	Relay (1.0) Calculated Property
log10WS	-2.93		Relay (1.0) Calculated Property
logPoct/wat	2.068		Crippen Calculated Property
McVol	203.350	ml/mol	McGowan Calculated Property
Pc	2216.62	kPa	Joback Calculated Property
Inp	[2060.00; 2060.00]
Inp	2060.00		NIST
Inp	2060.00		NIST
Tboil	609.53	K	Relay (1.0) Calculated Property
Tc	826.02	K	Relay (1.0) Calculated Property
Tfus	328.29	K	Relay (1.0) Calculated Property
Vc	0.739	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[567.10; 638.43]	J/mol×K	[731.71; 939.56]
Cp,gas	567.10	J/mol×K	731.71	Joback Calculated Property
Cp,gas	581.23	J/mol×K	766.35	Joback Calculated Property
Cp,gas	594.43	J/mol×K	800.99	Joback Calculated Property
Cp,gas	606.73	J/mol×K	835.63	Joback Calculated Property
Cp,gas	618.15	J/mol×K	870.28	Joback Calculated Property
Cp,gas	628.71	J/mol×K	904.92	Joback Calculated Property
Cp,gas	638.43	J/mol×K	939.56	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2-methylbenzoyl)-, propyl ester.

Sources

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

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