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

InChI

InChI=1S/C23H41NO4/c1-6-8-10-11-12-13-14-15-16-17-19-27-22(25)21(20(3)4)24(5)23(26)28-18-9-7-2/h2,20-21H,6,8-19H2,1,3-5H3

InChI Key

REHHMRHQAMNRMG-UHFFFAOYSA-N

Formula

C23H41NO4

SMILES

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

Molecular Weight¹

395.58

• 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°	3.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-658.78	kJ/mol	Joback Calculated Property
ΔfusH°	59.85	kJ/mol	Joback Calculated Property
ΔvapH°	86.23	kJ/mol	Joback Calculated Property
log10WS	-6.39		Crippen Calculated Property
logPoct/wat	5.567		Crippen Calculated Property
McVol	351.190	ml/mol	McGowan Calculated Property
Pc	993.88	kPa	Joback Calculated Property
Inp	[2547.00; 2547.00]
Inp	2547.00		NIST
Inp	2547.00		NIST
Tboil	879.90	K	Joback Calculated Property
Tc	1077.60	K	Joback Calculated Property
Tfus	542.73	K	Joback Calculated Property
Vc	1.339	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1140.44; 1234.39]	J/mol×K	[879.90; 1077.60]
Cp,gas	1140.44	J/mol×K	879.90	Joback Calculated Property
Cp,gas	1159.03	J/mol×K	912.85	Joback Calculated Property
Cp,gas	1176.38	J/mol×K	945.80	Joback Calculated Property
Cp,gas	1192.56	J/mol×K	978.75	Joback Calculated Property
Cp,gas	1207.59	J/mol×K	1011.70	Joback Calculated Property
Cp,gas	1221.52	J/mol×K	1044.65	Joback Calculated Property
Cp,gas	1234.39	J/mol×K	1077.60	Joback Calculated Property

Similar Compounds

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

Sources

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

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