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

InChI

InChI=1S/C22H34ClNO3/c1-2-3-4-5-6-7-8-9-10-11-18-27-21(25)16-17-24-22(26)19-12-14-20(23)15-13-19/h12-15H,2-11,16-18H2,1H3,(H,24,26)

InChI Key

CIEGTMHJJZHPCN-UHFFFAOYSA-N

Formula

C22H34ClNO3

SMILES

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

Molecular Weight¹

395.96

• 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).
• 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
ΔfG°	-48.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-592.00	kJ/mol	Joback Calculated Property
ΔfusH°	60.07	kJ/mol	Joback Calculated Property
ΔvapH°	94.23	kJ/mol	Joback Calculated Property
log10WS	-7.22		Crippen Calculated Property
logPoct/wat	5.924		Crippen Calculated Property
McVol	328.310	ml/mol	McGowan Calculated Property
Pc	1165.63	kPa	Joback Calculated Property
Inp	[3352.00; 3352.00]
Inp	3352.00		NIST
Inp	3352.00		NIST
Tboil	952.18	K	Joback Calculated Property
Tc	1166.90	K	Joback Calculated Property
Tfus	581.31	K	Joback Calculated Property
Vc	1.274	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1054.39; 1128.73]	J/mol×K	[952.18; 1166.90]
Cp,gas	1054.39	J/mol×K	952.18	Joback Calculated Property
Cp,gas	1069.62	J/mol×K	987.97	Joback Calculated Property
Cp,gas	1083.64	J/mol×K	1023.75	Joback Calculated Property
Cp,gas	1096.50	J/mol×K	1059.54	Joback Calculated Property
Cp,gas	1108.27	J/mol×K	1095.32	Joback Calculated Property
Cp,gas	1119.00	J/mol×K	1131.11	Joback Calculated Property
Cp,gas	1128.73	J/mol×K	1166.90	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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