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

InChI

InChI=1S/C17H29NO4/c1-5-7-9-10-11-12-14-21-16(19)15(3)18(4)17(20)22-13-8-6-2/h2,15H,5,7-14H2,1,3-4H3

InChI Key

SBZATZTVNCHNJI-UHFFFAOYSA-N

Formula

C17H29NO4

SMILES

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

Molecular Weight¹

311.42

• 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	0.8164		Relay (1.0) Calculated Property
ΔfG°	-44.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-707.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.83	kJ/mol	Joback Calculated Property
ΔvapH°	93.79	kJ/mol	Relay (1.0) Calculated Property
IE	8.78	eV	Relay (1.0) Calculated Property
log10WS	-3.66		Relay (1.0) Calculated Property
logPoct/wat	3.370		Crippen Calculated Property
McVol	266.650	ml/mol	McGowan Calculated Property
Pc	1474.75	kPa	Joback Calculated Property
Inp	[2040.00; 2040.00]
Inp	2040.00		NIST
Inp	2040.00		NIST
Tboil	610.02	K	Relay (1.0) Calculated Property
Tc	781.63	K	Relay (1.0) Calculated Property
Tfus	298.54	K	Relay (1.0) Calculated Property
Vc	0.966	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[781.37; 866.54]	J/mol×K	[743.06; 926.74]
Cp,gas	781.37	J/mol×K	743.06	Joback Calculated Property
Cp,gas	797.74	J/mol×K	773.67	Joback Calculated Property
Cp,gas	813.21	J/mol×K	804.29	Joback Calculated Property
Cp,gas	827.80	J/mol×K	834.90	Joback Calculated Property
Cp,gas	841.54	J/mol×K	865.51	Joback Calculated Property
Cp,gas	854.45	J/mol×K	896.13	Joback Calculated Property
Cp,gas	866.54	J/mol×K	926.74	Joback Calculated Property

Similar Compounds

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

Sources

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

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