Chemical Properties of D-Alanine, N-(5-chlorovaleryl)-, butyl ester

InChI

InChI=1S/C12H22ClNO3/c1-3-4-9-17-12(16)10(2)14-11(15)7-5-6-8-13/h10H,3-9H2,1-2H3,(H,14,15)

InChI Key

FSJRFDUSDJCEDT-UHFFFAOYSA-N

Formula

C12H22ClNO3

SMILES

CCCCOC(=O)C(C)NC(=O)CCCCCl

Molecular Weight¹

263.76

• 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°	-237.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-615.94	kJ/mol	Joback Calculated Property
ΔfusH°	37.00	kJ/mol	Joback Calculated Property
ΔvapH°	68.64	kJ/mol	Joback Calculated Property
log10WS	-2.94		Crippen Calculated Property
logPoct/wat	2.244		Crippen Calculated Property
McVol	211.170	ml/mol	McGowan Calculated Property
Pc	1928.74	kPa	Joback Calculated Property
Inp	[1953.00; 1953.00]
Inp	1953.00		NIST
Inp	1953.00		NIST
Tboil	691.28	K	Joback Calculated Property
Tc	878.43	K	Joback Calculated Property
Tfus	414.67	K	Joback Calculated Property
Vc	0.816	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[573.47; 646.48]	J/mol×K	[691.28; 878.43]
Cp,gas	573.47	J/mol×K	691.28	Joback Calculated Property
Cp,gas	587.46	J/mol×K	722.47	Joback Calculated Property
Cp,gas	600.71	J/mol×K	753.66	Joback Calculated Property
Cp,gas	613.22	J/mol×K	784.86	Joback Calculated Property
Cp,gas	625.01	J/mol×K	816.05	Joback Calculated Property
Cp,gas	636.09	J/mol×K	847.24	Joback Calculated Property
Cp,gas	646.48	J/mol×K	878.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(5-chlorovaleryl)-, butyl ester.

Sources

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

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