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

InChI

InChI=1S/C13H25NO4/c1-9(2)7-17-11(15)10(3)14-12(16)18-8-13(4,5)6/h9-10H,7-8H2,1-6H3,(H,14,16)

InChI Key

KPIPBWFYJRHDQT-UHFFFAOYSA-N

Formula

C13H25NO4

SMILES

CC(C)COC(=O)C(C)NC(=O)OCC(C)(C)C

Molecular Weight¹

259.34

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.7222		Relay (1.0) Calculated Property
ΔfG°	-321.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-986.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.64	kJ/mol	Joback Calculated Property
ΔvapH°	76.15	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-3.08		Relay (1.0) Calculated Property
logPoct/wat	2.346		Crippen Calculated Property
McVol	218.890	ml/mol	McGowan Calculated Property
Pc	1848.33	kPa	Joback Calculated Property
Inp	[1597.00; 1597.00]
Inp	1597.00		NIST
Inp	1597.00		NIST
Tboil	536.48	K	Relay (1.0) Calculated Property
Tc	722.83	K	Relay (1.0) Calculated Property
Tfus	329.09	K	Relay (1.0) Calculated Property
Vc	0.820	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[629.14; 710.42]	J/mol×K	[695.48; 887.25]
Cp,gas	629.14	J/mol×K	695.48	Joback Calculated Property
Cp,gas	644.86	J/mol×K	727.44	Joback Calculated Property
Cp,gas	659.69	J/mol×K	759.40	Joback Calculated Property
Cp,gas	673.64	J/mol×K	791.36	Joback Calculated Property
Cp,gas	686.73	J/mol×K	823.32	Joback Calculated Property
Cp,gas	698.99	J/mol×K	855.28	Joback Calculated Property
Cp,gas	710.42	J/mol×K	887.25	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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