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

InChI

InChI=1S/C18H25F6N3O6/c1-9(2)12(27(5)16(32)18(22,23)24)13(29)25(3)10(14(30)33-6)7-8-11(28)26(4)15(31)17(19,20)21/h9-10,12H,7-8H2,1-6H3

InChI Key

OPUPPVHWLAMWRZ-UHFFFAOYSA-N

Formula

C18H25F6N3O6

SMILES

COC(=O)C(CCC(=O)N(C)C(=O)C(F)(F)F)N(C)C(=O)C(C(C)C)N(C)C(=O)C(F)(F)F

Molecular Weight¹

493.40

• 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	0.8786		Relay (1.0) Calculated Property
ΔfG°	-1487.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-2351.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.70	kJ/mol	Joback Calculated Property
ΔvapH°	93.71	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-2.61		Relay (1.0) Calculated Property
logPoct/wat	1.359		Crippen Calculated Property
McVol	318.760	ml/mol	McGowan Calculated Property
Pc	1220.85	kPa	Joback Calculated Property
Inp	[2152.00; 2214.00]
Inp	2152.00		NIST
Inp	2214.00		NIST
Inp	2152.00		NIST
Tboil	571.86	K	Relay (1.0) Calculated Property
Tc	779.47	K	Relay (1.0) Calculated Property
Tfus	362.25	K	Relay (1.0) Calculated Property
Vc	1.146	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1047.94; 1110.00]	J/mol×K	[928.17; 1137.33]
Cp,gas	1047.94	J/mol×K	928.17	Joback Calculated Property
Cp,gas	1060.45	J/mol×K	963.03	Joback Calculated Property
Cp,gas	1071.95	J/mol×K	997.89	Joback Calculated Property
Cp,gas	1082.56	J/mol×K	1032.75	Joback Calculated Property
Cp,gas	1092.38	J/mol×K	1067.61	Joback Calculated Property
Cp,gas	1101.49	J/mol×K	1102.47	Joback Calculated Property
Cp,gas	1110.00	J/mol×K	1137.33	Joback Calculated Property

Similar Compounds

Find more compounds similar to Valine-glutamine, 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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