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

InChI

InChI=1S/C14H27NO4/c1-10(11(16)18-8-13(2,3)4)15-12(17)19-9-14(5,6)7/h10H,8-9H2,1-7H3,(H,15,17)

InChI Key

OBVBERBSSOUWFJ-UHFFFAOYSA-N

Formula

C14H27NO4

SMILES

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

Molecular Weight¹

273.37

• 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	0.7421		Relay (1.0) Calculated Property
ΔfG°	-308.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-1013.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.34	kJ/mol	Joback Calculated Property
ΔvapH°	77.34	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-3.53		Relay (1.0) Calculated Property
logPoct/wat	2.736		Crippen Calculated Property
McVol	232.980	ml/mol	McGowan Calculated Property
Pc	1720.31	kPa	Joback Calculated Property
Inp	[1635.00; 1635.00]
Inp	1635.00		NIST
Inp	1635.00		NIST
Tboil	539.38	K	Relay (1.0) Calculated Property
Tc	736.12	K	Relay (1.0) Calculated Property
Tfus	376.57	K	Relay (1.0) Calculated Property
Vc	0.894	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[685.92; 769.16]	J/mol×K	[715.57; 911.04]
Cp,gas	685.92	J/mol×K	715.57	Joback Calculated Property
Cp,gas	702.15	J/mol×K	748.15	Joback Calculated Property
Cp,gas	717.38	J/mol×K	780.73	Joback Calculated Property
Cp,gas	731.66	J/mol×K	813.31	Joback Calculated Property
Cp,gas	745.03	J/mol×K	845.88	Joback Calculated Property
Cp,gas	757.52	J/mol×K	878.46	Joback Calculated Property
Cp,gas	769.16	J/mol×K	911.04	Joback Calculated Property

Similar Compounds

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

Sources

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

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