Chemical Properties of DL-Alanine, N-methyl-N-(byt-3-yn-1-yloxycarbonyl)-, heptyl ester

InChI

InChI=1S/C16H27NO4/c1-5-7-9-10-11-13-20-15(18)14(3)17(4)16(19)21-12-8-6-2/h2,14H,5,7-13H2,1,3-4H3

InChI Key

MIXQFMFQRJGCPE-UHFFFAOYSA-N

Formula

C16H27NO4

SMILES

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

Molecular Weight¹

297.39

• 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	0.7788		Relay (1.0) Calculated Property
ΔfG°	-52.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-686.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.24	kJ/mol	Joback Calculated Property
ΔvapH°	90.10	kJ/mol	Relay (1.0) Calculated Property
IE	8.78	eV	Relay (1.0) Calculated Property
log10WS	-3.26		Relay (1.0) Calculated Property
logPoct/wat	2.980		Crippen Calculated Property
McVol	252.560	ml/mol	McGowan Calculated Property
Pc	1589.81	kPa	Joback Calculated Property
Inp	[1949.00; 1949.00]
Inp	1949.00		NIST
Inp	1949.00		NIST
Tboil	600.90	K	Relay (1.0) Calculated Property
Tc	771.53	K	Relay (1.0) Calculated Property
Tfus	294.53	K	Relay (1.0) Calculated Property
Vc	0.911	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[724.81; 808.27]	J/mol×K	[720.18; 903.83]
Cp,gas	724.81	J/mol×K	720.18	Joback Calculated Property
Cp,gas	740.80	J/mol×K	750.79	Joback Calculated Property
Cp,gas	755.94	J/mol×K	781.40	Joback Calculated Property
Cp,gas	770.24	J/mol×K	812.00	Joback Calculated Property
Cp,gas	783.71	J/mol×K	842.61	Joback Calculated Property
Cp,gas	796.38	J/mol×K	873.22	Joback Calculated Property
Cp,gas	808.27	J/mol×K	903.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-(byt-3-yn-1-yloxycarbonyl)-, heptyl ester.

Sources

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

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