Chemical Properties of Aspartic acid-phenylalanine, N(«alpha»,«epsilon»)-trifluoroacetyl-N-O-permethyl derivative

InChI

InChI=1S/C19H23F3N2O6/c1-23(14(17(27)30-4)10-12-8-6-5-7-9-12)16(26)13(11-15(25)29-3)24(2)18(28)19(20,21)22/h5-9,13-14H,10-11H2,1-4H3

InChI Key

LCJUOZRBMKERRC-UHFFFAOYSA-N

Formula

C19H23F3N2O6

SMILES

COC(=O)CC(C(=O)N(C)C(Cc1ccccc1)C(=O)OC)N(C)C(=O)C(F)(F)F

Molecular Weight¹

432.39

• 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	0.8031		Relay (1.0) Calculated Property
ΔfG°	-869.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-1574.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.60	kJ/mol	Joback Calculated Property
ΔvapH°	105.26	kJ/mol	Relay (1.0) Calculated Property
IE	8.77	eV	Relay (1.0) Calculated Property
log10WS	-2.31		Relay (1.0) Calculated Property
logPoct/wat	1.181		Crippen Calculated Property
McVol	298.100	ml/mol	McGowan Calculated Property
Pc	1482.71	kPa	Joback Calculated Property
Inp	[2235.00; 2294.00]
Inp	2235.00		NIST
Inp	2294.00		NIST
Inp	2235.00		NIST
Tboil	623.27	K	Relay (1.0) Calculated Property
Tc	824.97	K	Relay (1.0) Calculated Property
Tfus	328.71	K	Relay (1.0) Calculated Property
Vc	1.044	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[954.82; 1009.25]	J/mol×K	[939.70; 1152.81]
Cp,gas	954.82	J/mol×K	939.70	Joback Calculated Property
Cp,gas	966.46	J/mol×K	975.22	Joback Calculated Property
Cp,gas	976.99	J/mol×K	1010.74	Joback Calculated Property
Cp,gas	986.46	J/mol×K	1046.25	Joback Calculated Property
Cp,gas	994.95	J/mol×K	1081.77	Joback Calculated Property
Cp,gas	1002.52	J/mol×K	1117.29	Joback Calculated Property
Cp,gas	1009.25	J/mol×K	1152.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to Aspartic acid-phenylalanine, 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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