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

InChI

InChI=1S/C18H26ClNO3/c1-2-3-4-5-6-9-14-23-17(21)12-13-20-18(22)15-10-7-8-11-16(15)19/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,20,22)

InChI Key

KFPBBCBFEHVJHC-UHFFFAOYSA-N

Formula

C18H26ClNO3

SMILES

CCCCCCCCOC(=O)CCNC(=O)c1ccccc1Cl

Molecular Weight¹

339.86

• 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°	-81.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-509.44	kJ/mol	Joback Calculated Property
ΔfusH°	49.71	kJ/mol	Joback Calculated Property
ΔvapH°	85.32	kJ/mol	Joback Calculated Property
log10WS	-5.55		Crippen Calculated Property
logPoct/wat	4.364		Crippen Calculated Property
McVol	271.950	ml/mol	McGowan Calculated Property
Pc	1543.92	kPa	Joback Calculated Property
Inp	[2653.00; 2653.00]
Inp	2653.00		NIST
Inp	2653.00		NIST
Tboil	860.66	K	Joback Calculated Property
Tc	1067.86	K	Joback Calculated Property
Tfus	536.23	K	Joback Calculated Property
Vc	1.050	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[817.00; 887.36]	J/mol×K	[860.66; 1067.86]
Cp,gas	817.00	J/mol×K	860.66	Joback Calculated Property
Cp,gas	831.20	J/mol×K	895.19	Joback Calculated Property
Cp,gas	844.37	J/mol×K	929.73	Joback Calculated Property
Cp,gas	856.53	J/mol×K	964.26	Joback Calculated Property
Cp,gas	867.72	J/mol×K	998.79	Joback Calculated Property
Cp,gas	877.99	J/mol×K	1033.32	Joback Calculated Property
Cp,gas	887.36	J/mol×K	1067.86	Joback Calculated Property

Similar Compounds

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

Sources

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

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