Chemical Properties of DL-Valine, N-methyl-N-(but-2-yn-1-yloxycarbonyl)-, heptyl ester

InChI

InChI=1S/C18H31NO4/c1-6-8-10-11-12-14-22-17(20)16(15(3)4)19(5)18(21)23-13-9-7-2/h15-16H,6,8,10-14H2,1-5H3

InChI Key

YPWXYBVHZPVIFO-UHFFFAOYSA-N

Formula

C18H31NO4

SMILES

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

Molecular Weight¹

325.44

• 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	0.7949		Relay (... Calculated Property
ΔfG°	-58.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-708.75	kJ/mol	Relay (... Calculated Property
ΔfusH°	47.05	kJ/mol	Joback Calculated Property
ΔvapH°	93.42	kJ/mol	Relay (... Calculated Property
IE	8.54	eV	Relay (... Calculated Property
log10WS	-3.98		Relay (... Calculated Property
logPoct/wat	3.616		Crippen Calculated Property
McVol	280.740	ml/mol	McGowan Calculated Property
Pc	1392.29	kPa	Joback Calculated Property
Inp	[2148.00; 2148.00]
Inp	2148.00		NIST
Inp	2148.00		NIST
Tboil	584.70	K	Relay (... Calculated Property
Tc	788.35	K	Relay (... Calculated Property
Tfus	300.23	K	Relay (... Calculated Property
Vc	1.002	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[845.00; 932.66]	J/mol×K	[784.38; 976.50]
Cp,gas	845.00	J/mol×K	784.38	Joback Calculated Property
Cp,gas	862.11	J/mol×K	816.40	Joback Calculated Property
Cp,gas	878.20	J/mol×K	848.42	Joback Calculated Property
Cp,gas	893.29	J/mol×K	880.44	Joback Calculated Property
Cp,gas	907.38	J/mol×K	912.46	Joback Calculated Property
Cp,gas	920.50	J/mol×K	944.48	Joback Calculated Property
Cp,gas	932.66	J/mol×K	976.50	Joback Calculated Property

Similar Compounds

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

Sources

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

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