Chemical Properties of DL-Alanine, N-methyl-N-(byt-2-yn-1-yloxycarbonyl)-, but-2-yn-1-yl ester

InChI

InChI=1S/C13H17NO4/c1-5-7-9-17-12(15)11(3)14(4)13(16)18-10-8-6-2/h11H,9-10H2,1-4H3

InChI Key

TXGBWXRPNIOLEI-UHFFFAOYSA-N

Formula

C13H17NO4

SMILES

CC#CCOC(=O)C(C)N(C)C(=O)OCC#CC

Molecular Weight¹

251.28

• 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	0.5606		Relay (1.0) Calculated Property
ΔfG°	104.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-396.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.74	kJ/mol	Joback Calculated Property
ΔvapH°	85.75	kJ/mol	Relay (1.0) Calculated Property
IE	8.67	eV	Relay (1.0) Calculated Property
log10WS	-1.86		Relay (1.0) Calculated Property
logPoct/wat	1.033		Crippen Calculated Property
McVol	201.690	ml/mol	McGowan Calculated Property
Pc	2384.19	kPa	Joback Calculated Property
Inp	[1862.00; 1862.00]
Inp	1862.00		NIST
Inp	1862.00		NIST
Tboil	541.83	K	Relay (1.0) Calculated Property
Tc	761.48	K	Relay (1.0) Calculated Property
Tfus	335.34	K	Relay (1.0) Calculated Property
Vc	0.694	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[521.20; 595.56]	J/mol×K	[679.42; 893.45]
Cp,gas	521.20	J/mol×K	679.42	Joback Calculated Property
Cp,gas	535.70	J/mol×K	715.09	Joback Calculated Property
Cp,gas	549.35	J/mol×K	750.76	Joback Calculated Property
Cp,gas	562.16	J/mol×K	786.43	Joback Calculated Property
Cp,gas	574.13	J/mol×K	822.11	Joback Calculated Property
Cp,gas	585.26	J/mol×K	857.78	Joback Calculated Property
Cp,gas	595.56	J/mol×K	893.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-(byt-2-yn-1-yloxycarbonyl)-, but-2-yn-1-yl ester.

Sources

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

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