Chemical Properties of L-Leucine, N-methyl-N-(but-3-yn-1-yloxycarbonyl)-, isohexyl ester

InChI

InChI=1S/C18H31NO4/c1-7-8-11-23-18(21)19(6)16(13-15(4)5)17(20)22-12-9-10-14(2)3/h1,14-16H,8-13H2,2-6H3/t16-/m1/s1

InChI Key

ZBHFHAVXYIKWJL-MRXNPFEDSA-N

Formula

C18H31NO4

SMILES

C#CCCOC(=O)N(C)C(CC(C)C)C(=O)OCCCC(C)C

Molecular Weight¹

325.44

• 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	0.7757		Relay (... Calculated Property
ΔfG°	-40.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-746.08	kJ/mol	Relay (... Calculated Property
ΔfusH°	43.38	kJ/mol	Joback Calculated Property
ΔvapH°	91.68	kJ/mol	Relay (... Calculated Property
IE	8.76	eV	Relay (... Calculated Property
log10WS	-3.80		Relay (... Calculated Property
logPoct/wat	3.472		Crippen Calculated Property
McVol	280.740	ml/mol	McGowan Calculated Property
Pc	1388.15	kPa	Joback Calculated Property
Inp	[1934.00; 1934.00]
Inp	1934.00		NIST
Inp	1934.00		NIST
Tboil	615.26	K	Relay (... Calculated Property
Tc	778.43	K	Relay (... Calculated Property
Tfus	284.53	K	Relay (... Calculated Property
Vc	0.990	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[839.98; 928.02]	J/mol×K	[765.06; 952.95]
Cp,gas	839.98	J/mol×K	765.06	Joback Calculated Property
Cp,gas	857.05	J/mol×K	796.37	Joback Calculated Property
Cp,gas	873.13	J/mol×K	827.69	Joback Calculated Property
Cp,gas	888.24	J/mol×K	859.00	Joback Calculated Property
Cp,gas	902.41	J/mol×K	890.32	Joback Calculated Property
Cp,gas	915.67	J/mol×K	921.63	Joback Calculated Property
Cp,gas	928.02	J/mol×K	952.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Leucine, N-methyl-N-(but-3-yn-1-yloxycarbonyl)-, isohexyl ester.

Sources

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

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