Chemical Properties of 1-[4-(2,2,2-Trifluoroacetoxy)phenyl]-2-[(trifluoroacetyl)amino]ethyl trifluoroacetate

InChI

InChI=1S/C14H8F9NO5/c15-12(16,17)9(25)24-5-8(29-11(27)14(21,22)23)6-1-3-7(4-2-6)28-10(26)13(18,19)20/h1-4,8H,5H2,(H,24,25)

InChI Key

AOQZMQBDUJCRTH-UHFFFAOYSA-N

Formula

C14H8F9NO5

SMILES

O=C(NCC(OC(=O)C(F)(F)F)c1ccc(OC(=O)C(F)(F)F)cc1)C(F)(F)F

Molecular Weight¹

441.20

Other Names

• p-Octopamine, TFA

• 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	0.7421		Relay (1.0) Calculated Property
ΔfG°	-2084.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-2583.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.89	kJ/mol	Joback Calculated Property
ΔvapH°	87.40	kJ/mol	Relay (1.0) Calculated Property
IE	9.92	eV	Relay (1.0) Calculated Property
log10WS	-4.37		Relay (1.0) Calculated Property
logPoct/wat	2.979		Crippen Calculated Property
McVol	226.720	ml/mol	McGowan Calculated Property
Pc	1710.36	kPa	Joback Calculated Property
Inp	[1450.00; 1497.00]
Inp	1487.00		NIST
Inp	1497.00		NIST
Inp	1450.00		NIST
Inp	1450.00		NIST
Inp	1487.00		NIST
Inp	1497.00		NIST
Tboil	521.31	K	Relay (1.0) Calculated Property
Tc	735.13	K	Relay (1.0) Calculated Property
Tfus	381.23	K	Relay (1.0) Calculated Property
Vc	0.833	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[682.59; 725.96]	J/mol×K	[791.30; 978.20]
Cp,gas	682.59	J/mol×K	791.30	Joback Calculated Property
Cp,gas	691.62	J/mol×K	822.45	Joback Calculated Property
Cp,gas	699.87	J/mol×K	853.60	Joback Calculated Property
Cp,gas	707.37	J/mol×K	884.75	Joback Calculated Property
Cp,gas	714.18	J/mol×K	915.90	Joback Calculated Property
Cp,gas	720.36	J/mol×K	947.05	Joback Calculated Property
Cp,gas	725.96	J/mol×K	978.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-[4-(2,2,2-Trifluoroacetoxy)phenyl]-2-[(trifluoroacetyl)amino]ethyl trifluoroacetate.

Sources

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

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