Chemical Properties of D-Alanine, N-(2-chlorobenzoyl)-, butyl ester

InChI

InChI=1S/C14H18ClNO3/c1-3-4-9-19-14(18)10(2)16-13(17)11-7-5-6-8-12(11)15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)

InChI Key

AIJHHKQKRLVNEK-UHFFFAOYSA-N

Formula

C14H18ClNO3

SMILES

CCCCOC(=O)C(C)NC(=O)c1ccccc1Cl

Molecular Weight¹

283.75

• 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°	-118.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-432.16	kJ/mol	Joback Calculated Property
ΔfusH°	35.83	kJ/mol	Joback Calculated Property
ΔvapH°	76.03	kJ/mol	Joback Calculated Property
log10WS	-3.99		Crippen Calculated Property
logPoct/wat	2.802		Crippen Calculated Property
McVol	215.590	ml/mol	McGowan Calculated Property
Pc	2157.31	kPa	Joback Calculated Property
Inp	[2129.00; 2129.00]
Inp	2129.00		NIST
Inp	2129.00		NIST
Tboil	768.70	K	Joback Calculated Property
Tc	983.20	K	Joback Calculated Property
Tfus	476.15	K	Joback Calculated Property
Vc	0.820	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[593.04; 658.49]	J/mol×K	[768.70; 983.20]
Cp,gas	593.04	J/mol×K	768.70	Joback Calculated Property
Cp,gas	606.28	J/mol×K	804.45	Joback Calculated Property
Cp,gas	618.55	J/mol×K	840.20	Joback Calculated Property
Cp,gas	629.87	J/mol×K	875.95	Joback Calculated Property
Cp,gas	640.29	J/mol×K	911.70	Joback Calculated Property
Cp,gas	649.82	J/mol×K	947.45	Joback Calculated Property
Cp,gas	658.49	J/mol×K	983.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-chlorobenzoyl)-, butyl ester.

Sources

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

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