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

InChI

InChI=1S/C27H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)25(24(3)4)28(5)27(30)32-22-9-7-2/h2,24-25H,6,8-23H2,1,3-5H3

InChI Key

MZQJLNFKTXQFBJ-UHFFFAOYSA-N

Formula

C27H49NO4

SMILES

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

Molecular Weight¹

451.68

• 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°	37.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-741.34	kJ/mol	Joback Calculated Property
ΔfusH°	70.21	kJ/mol	Joback Calculated Property
ΔvapH°	95.13	kJ/mol	Joback Calculated Property
log10WS	-8.06		Crippen Calculated Property
logPoct/wat	7.127		Crippen Calculated Property
McVol	407.550	ml/mol	McGowan Calculated Property
Pc	790.82	kPa	Joback Calculated Property
Inp	[2950.00; 2950.00]
Inp	2950.00		NIST
Inp	2950.00		NIST
Tboil	971.42	K	Joback Calculated Property
Tc	1194.42	K	Joback Calculated Property
Tfus	587.81	K	Joback Calculated Property
Vc	1.563	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1392.86; 1492.99]	J/mol×K	[971.42; 1194.42]
Cp,gas	1392.86	J/mol×K	971.42	Joback Calculated Property
Cp,gas	1413.33	J/mol×K	1008.59	Joback Calculated Property
Cp,gas	1432.19	J/mol×K	1045.75	Joback Calculated Property
Cp,gas	1449.51	J/mol×K	1082.92	Joback Calculated Property
Cp,gas	1465.37	J/mol×K	1120.08	Joback Calculated Property
Cp,gas	1479.84	J/mol×K	1157.25	Joback Calculated Property
Cp,gas	1492.99	J/mol×K	1194.42	Joback Calculated Property

Similar Compounds

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

Sources

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

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