Chemical Properties of «beta»-Alanine, N-(2-chlorobenzoyl)-, heptyl ester

InChI

InChI=1S/C17H24ClNO3/c1-2-3-4-5-8-13-22-16(20)11-12-19-17(21)14-9-6-7-10-15(14)18/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,19,21)

InChI Key

PRLIOWSYVIEWKX-UHFFFAOYSA-N

Formula

C17H24ClNO3

SMILES

CCCCCCCOC(=O)CCNC(=O)c1ccccc1Cl

Molecular Weight¹

325.83

• 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	0.8973		Relay (1.0) Calculated Property
ΔfG°	-90.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-640.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.12	kJ/mol	Joback Calculated Property
ΔvapH°	103.27	kJ/mol	Relay (1.0) Calculated Property
IE	8.96	eV	Relay (1.0) Calculated Property
log10WS	-4.89		Relay (1.0) Calculated Property
logPoct/wat	3.974		Crippen Calculated Property
McVol	257.860	ml/mol	McGowan Calculated Property
Pc	1667.33	kPa	Joback Calculated Property
Inp	[2550.00; 2550.00]
Inp	2550.00		NIST
Inp	2550.00		NIST
Tboil	636.07	K	Relay (1.0) Calculated Property
Tc	876.14	K	Relay (1.0) Calculated Property
Tfus	324.85	K	Relay (1.0) Calculated Property
Vc	0.939	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[759.50; 828.72]	J/mol×K	[837.78; 1045.03]
Cp,gas	759.50	J/mol×K	837.78	Joback Calculated Property
Cp,gas	773.45	J/mol×K	872.32	Joback Calculated Property
Cp,gas	786.39	J/mol×K	906.86	Joback Calculated Property
Cp,gas	798.35	J/mol×K	941.41	Joback Calculated Property
Cp,gas	809.37	J/mol×K	975.95	Joback Calculated Property
Cp,gas	819.49	J/mol×K	1010.49	Joback Calculated Property
Cp,gas	828.72	J/mol×K	1045.03	Joback Calculated Property

Similar Compounds

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

Sources

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

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