Chemical Properties of D-Alanine, N-neopentyloxycarbonyl-, octyl ester

InChI

InChI=1S/C17H33NO4/c1-6-7-8-9-10-11-12-21-15(19)14(2)18-16(20)22-13-17(3,4)5/h14H,6-13H2,1-5H3,(H,18,20)

InChI Key

HYHURVUCXNHNBI-UHFFFAOYSA-N

Formula

C17H33NO4

SMILES

CCCCCCCCOC(=O)C(C)NC(=O)OCC(C)(C)C

Molecular Weight¹

315.45

• 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°	-285.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-844.37	kJ/mol	Joback Calculated Property
ΔfusH°	39.52	kJ/mol	Joback Calculated Property
ΔvapH°	76.50	kJ/mol	Joback Calculated Property
log10WS	-4.70		Crippen Calculated Property
logPoct/wat	4.051		Crippen Calculated Property
McVol	275.250	ml/mol	McGowan Calculated Property
Pc	1353.63	kPa	Joback Calculated Property
Inp	[2038.00; 2038.00]
Inp	2038.00		NIST
Inp	2038.00		NIST
Tboil	787.44	K	Joback Calculated Property
Tc	975.66	K	Joback Calculated Property
Tfus	465.75	K	Joback Calculated Property
Vc	1.054	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[855.13; 941.53]	J/mol×K	[787.44; 975.66]
Cp,gas	855.13	J/mol×K	787.44	Joback Calculated Property
Cp,gas	871.94	J/mol×K	818.81	Joback Calculated Property
Cp,gas	887.75	J/mol×K	850.18	Joback Calculated Property
Cp,gas	902.59	J/mol×K	881.55	Joback Calculated Property
Cp,gas	916.48	J/mol×K	912.92	Joback Calculated Property
Cp,gas	929.45	J/mol×K	944.29	Joback Calculated Property
Cp,gas	941.53	J/mol×K	975.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-neopentyloxycarbonyl-, octyl ester.

Sources

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

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