Chemical Properties of D-Alanine, N-propargyloxycarbonyl-, isohexyl ester

InChI

InChI=1S/C13H21NO4/c1-5-8-18-13(16)14-11(4)12(15)17-9-6-7-10(2)3/h1,10-11H,6-9H2,2-4H3,(H,14,16)

InChI Key

AYVQOFBIFHCAHI-UHFFFAOYSA-N

Formula

C13H21NO4

SMILES

C#CCOC(=O)NC(C)C(=O)OCCCC(C)C

Molecular Weight¹

255.31

• 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	0.6923		Relay (... Calculated Property
ΔfG°	-101.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-694.25	kJ/mol	Relay (... Calculated Property
ΔfusH°	36.03	kJ/mol	Joback Calculated Property
ΔvapH°	83.00	kJ/mol	Relay (... Calculated Property
IE	9.26	eV	Relay (... Calculated Property
log10WS	-2.97		Relay (... Calculated Property
logPoct/wat	1.714		Crippen Calculated Property
McVol	210.290	ml/mol	McGowan Calculated Property
Pc	2071.76	kPa	Joback Calculated Property
Inp	[1725.00; 1725.00]
Inp	1725.00		NIST
Inp	1725.00		NIST
Tboil	557.88	K	Relay (... Calculated Property
Tc	749.31	K	Relay (... Calculated Property
Tfus	309.95	K	Relay (... Calculated Property
Vc	0.736	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[578.59; 652.95]	J/mol×K	[688.83; 881.46]
Cp,gas	578.59	J/mol×K	688.83	Joback Calculated Property
Cp,gas	592.91	J/mol×K	720.94	Joback Calculated Property
Cp,gas	606.46	J/mol×K	753.04	Joback Calculated Property
Cp,gas	619.22	J/mol×K	785.15	Joback Calculated Property
Cp,gas	631.22	J/mol×K	817.25	Joback Calculated Property
Cp,gas	642.46	J/mol×K	849.36	Joback Calculated Property
Cp,gas	652.95	J/mol×K	881.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-propargyloxycarbonyl-, isohexyl ester.

Sources

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

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