Chemical Properties of Leucine-methionine, N(«alpha»,«epsilon»)-trifluoroacetyl-N-O-permethyl derivative

InChI

InChI=1S/C16H27F3N2O4S/c1-10(2)9-12(21(4)15(24)16(17,18)19)13(22)20(3)11(7-8-26-6)14(23)25-5/h10-12H,7-9H2,1-6H3

InChI Key

KIKPQWCEMUACBF-UHFFFAOYSA-N

Formula

C16H27F3N2O4S

SMILES

COC(=O)C(CCSC)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(F)(F)F

Molecular Weight¹

400.46

• 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	0.7290		Relay (... Calculated Property
ΔfG°	-742.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-1446.62	kJ/mol	Relay (... Calculated Property
ΔfusH°	44.61	kJ/mol	Joback Calculated Property
ΔvapH°	88.90	kJ/mol	Relay (... Calculated Property
IE	8.54	eV	Relay (... Calculated Property
log10WS	-2.10		Relay (... Calculated Property
logPoct/wat	2.175		Crippen Calculated Property
McVol	288.500	ml/mol	McGowan Calculated Property
Pc	1412.25	kPa	Joback Calculated Property
Inp	[2005.00; 2054.00]
Inp	2005.00		NIST
Inp	2054.00		NIST
Inp	2005.00		NIST
Tboil	591.22	K	Relay (... Calculated Property
Tc	758.98	K	Relay (... Calculated Property
Tfus	307.26	K	Relay (... Calculated Property
Vc	0.997	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[896.06; 966.35]	J/mol×K	[836.43; 1031.22]
Cp,gas	896.06	J/mol×K	836.43	Joback Calculated Property
Cp,gas	910.21	J/mol×K	868.90	Joback Calculated Property
Cp,gas	923.31	J/mol×K	901.36	Joback Calculated Property
Cp,gas	935.44	J/mol×K	933.83	Joback Calculated Property
Cp,gas	946.62	J/mol×K	966.29	Joback Calculated Property
Cp,gas	956.91	J/mol×K	998.76	Joback Calculated Property
Cp,gas	966.35	J/mol×K	1031.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to Leucine-methionine, N(«alpha»,«epsilon»)-trifluoroacetyl-N-O-permethyl derivative.

Sources

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

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