Chemical Properties of DL-Valine, N-methyl-N-(but-2-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/h20-21H,6,8,10-19H2,1-5H3

InChI Key

CFLZOHIVMKPPMK-UHFFFAOYSA-N

Formula

C23H41NO4

SMILES

CC#CCOC(=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°	-16.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-678.38	kJ/mol	Joback Calculated Property
ΔfusH°	60.00	kJ/mol	Joback Calculated Property
ΔvapH°	88.52	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	1001.44	kPa	Joback Calculated Property
Inp	[2639.00; 2639.00]
Inp	2639.00		NIST
Inp	2639.00		NIST
Tboil	898.78	K	Joback Calculated Property
Tc	1101.01	K	Joback Calculated Property
Tfus	601.86	K	Joback Calculated Property
Vc	1.339	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1147.33; 1239.33]	J/mol×K	[898.78; 1101.01]
Cp,gas	1147.33	J/mol×K	898.78	Joback Calculated Property
Cp,gas	1165.81	J/mol×K	932.48	Joback Calculated Property
Cp,gas	1182.99	J/mol×K	966.19	Joback Calculated Property
Cp,gas	1198.89	J/mol×K	999.89	Joback Calculated Property
Cp,gas	1213.56	J/mol×K	1033.60	Joback Calculated Property
Cp,gas	1227.03	J/mol×K	1067.30	Joback Calculated Property
Cp,gas	1239.33	J/mol×K	1101.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Valine, N-methyl-N-(but-2-yn-1-yloxycarbonyl)-, dodecyl ester.

Sources

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

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