Chemical Properties of DL-Valine, N-methyl-N-(but-3-yn-1-yloxycarbonyl)-, undecyl ester

InChI

InChI=1S/C22H39NO4/c1-6-8-10-11-12-13-14-15-16-18-26-21(24)20(19(3)4)23(5)22(25)27-17-9-7-2/h2,19-20H,6,8-18H2,1,3-5H3

InChI Key

MPPMKPJAYNBXGX-UHFFFAOYSA-N

Formula

C22H39NO4

SMILES

C#CCCOC(=O)N(C)C(C(=O)OCCCCCCCCCCC)C(C)C

Molecular Weight¹

381.55

• 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°	-4.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-638.14	kJ/mol	Joback Calculated Property
ΔfusH°	57.26	kJ/mol	Joback Calculated Property
ΔvapH°	84.00	kJ/mol	Joback Calculated Property
log10WS	-5.97		Crippen Calculated Property
logPoct/wat	5.177		Crippen Calculated Property
McVol	337.100	ml/mol	McGowan Calculated Property
Pc	1056.88	kPa	Joback Calculated Property
Inp	[2441.00; 2441.00]
Inp	2441.00		NIST
Inp	2441.00		NIST
Tboil	857.02	K	Joback Calculated Property
Tc	1050.84	K	Joback Calculated Property
Tfus	531.46	K	Joback Calculated Property
Vc	1.284	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1078.76; 1171.36]	J/mol×K	[857.02; 1050.84]
Cp,gas	1078.76	J/mol×K	857.02	Joback Calculated Property
Cp,gas	1096.96	J/mol×K	889.32	Joback Calculated Property
Cp,gas	1114.01	J/mol×K	921.63	Joback Calculated Property
Cp,gas	1129.94	J/mol×K	953.93	Joback Calculated Property
Cp,gas	1144.79	J/mol×K	986.23	Joback Calculated Property
Cp,gas	1158.58	J/mol×K	1018.53	Joback Calculated Property
Cp,gas	1171.36	J/mol×K	1050.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Valine, N-methyl-N-(but-3-yn-1-yloxycarbonyl)-, undecyl ester.

Sources

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

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