Chemical Properties of «beta»-Alanine, N-(4-chlorobenzoyl)-, hexyl ester

InChI

InChI=1S/C16H22ClNO3/c1-2-3-4-5-12-21-15(19)10-11-18-16(20)13-6-8-14(17)9-7-13/h6-9H,2-5,10-12H2,1H3,(H,18,20)

InChI Key

DOVGEOHEEVJQGX-UHFFFAOYSA-N

Formula

C16H22ClNO3

SMILES

CCCCCCOC(=O)CCNC(=O)c1ccc(Cl)cc1

Molecular Weight¹

311.80

• 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	0.8598		Relay (1.0) Calculated Property
ΔfG°	-98.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-621.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.53	kJ/mol	Joback Calculated Property
ΔvapH°	103.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-4.75		Relay (1.0) Calculated Property
logPoct/wat	3.583		Crippen Calculated Property
McVol	243.770	ml/mol	McGowan Calculated Property
Pc	1806.16	kPa	Joback Calculated Property
Inp	[2493.00; 2493.00]
Inp	2493.00		NIST
Inp	2493.00		NIST
Tboil	637.52	K	Relay (1.0) Calculated Property
Tc	860.49	K	Relay (1.0) Calculated Property
Tfus	328.95	K	Relay (1.0) Calculated Property
Vc	0.882	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[702.86; 770.82]	J/mol×K	[814.90; 1022.88]
Cp,gas	702.86	J/mol×K	814.90	Joback Calculated Property
Cp,gas	716.54	J/mol×K	849.56	Joback Calculated Property
Cp,gas	729.23	J/mol×K	884.23	Joback Calculated Property
Cp,gas	740.98	J/mol×K	918.89	Joback Calculated Property
Cp,gas	751.80	J/mol×K	953.55	Joback Calculated Property
Cp,gas	761.74	J/mol×K	988.22	Joback Calculated Property
Cp,gas	770.82	J/mol×K	1022.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-chlorobenzoyl)-, hexyl ester.

Sources

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

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