Chemical Properties of Propanoic acid, pentafluoro-, 4-[2-[(2,2,3,3,3-pentafluoro-1-oxopropyl)amino]ethyl]-1,2-phenylene ester (CAS 59785-38-5)

InChI

InChI=1S/C17H8F15NO5/c18-12(19,15(24,25)26)9(34)33-4-3-6-1-2-7(37-10(35)13(20,21)16(27,28)29)8(5-6)38-11(36)14(22,23)17(30,31)32/h1-2,5H,3-4H2,(H,33,34)

InChI Key

UHOMWNKFQGMSMM-UHFFFAOYSA-N

Formula

C17H8F15NO5

SMILES

O=C(NCCc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1)C(F)(F)C(F)(F)F

Molecular Weight¹

591.23

CAS

59785-38-5

Other Names

• N,O,O'-Tris(pentafluoropropionoyl)dopamine
• 3-Hydroxytyramine, N,O,O'-tris(pentafluoropropionyl)-

• 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	0.9309		Relay (1.0) Calculated Property
ΔfG°	-3227.07	kJ/mol	Joback Calculated Property
ΔfH°gas	-3914.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.04	kJ/mol	Joback Calculated Property
ΔvapH°	101.79	kJ/mol	Relay (1.0) Calculated Property
IE	9.86	eV	Relay (1.0) Calculated Property
log10WS	-7.74		Relay (1.0) Calculated Property
logPoct/wat	4.749		Crippen Calculated Property
McVol	279.610	ml/mol	McGowan Calculated Property
Pc	1155.35	kPa	Joback Calculated Property
Inp	[1586.00; 1586.00]
Inp	1586.00		NIST
Inp	1586.00		NIST
Tboil	559.40	K	Relay (1.0) Calculated Property
Tc	745.31	K	Relay (1.0) Calculated Property
Tfus	380.86	K	Relay (1.0) Calculated Property
Vc	1.067	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[892.74; 935.58]	J/mol×K	[851.29; 1042.27]
Cp,gas	892.74	J/mol×K	851.29	Joback Calculated Property
Cp,gas	901.41	J/mol×K	883.12	Joback Calculated Property
Cp,gas	909.32	J/mol×K	914.95	Joback Calculated Property
Cp,gas	916.59	J/mol×K	946.78	Joback Calculated Property
Cp,gas	923.31	J/mol×K	978.61	Joback Calculated Property
Cp,gas	929.61	J/mol×K	1010.44	Joback Calculated Property
Cp,gas	935.58	J/mol×K	1042.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, pentafluoro-, 4-[2-[(2,2,3,3,3-pentafluoro-1-oxopropyl)amino]ethyl]-1,2-phenylene ester.

Sources

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

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