Chemical Properties of Octopamine, tri-PFP (CAS 62237-94-9)

InChI

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

InChI Key

NAEIJMBSQQFJIL-UHFFFAOYSA-N

Formula

C17H8F15NO5

SMILES

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

Molecular Weight¹

591.23

CAS

62237-94-9

Other Names

• Octopamine, N,O,O-(tris-PFP)-
• (.+/-.)-Octopamine, N,O,O'-tris(pentafluoropropionyl)-
• 4-(2-[(2,2,3,3,3-Pentafluoropropanoyl)amino]-1-[(2,2,3,3,3-pentafluoropropanoyl)oxy]ethyl)phenyl 2,2,3,3,3-pentafluoropropanoate

• 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).
• 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
ΔfG°	-3219.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-3717.29	kJ/mol	Joback Calculated Property
ΔfusH°	43.90	kJ/mol	Joback Calculated Property
ΔvapH°	67.45	kJ/mol	Joback Calculated Property
log10WS	-6.73		Crippen Calculated Property
logPoct/wat	4.885		Crippen Calculated Property
McVol	279.610	ml/mol	McGowan Calculated Property
Pc	1173.63	kPa	Joback Calculated Property
Inp	[1494.00; 1494.00]
Inp	1494.00		NIST
Inp	1494.00		NIST
Tboil	845.87	K	Joback Calculated Property
Tc	1035.59	K	Joback Calculated Property
Tfus	575.57	K	Joback Calculated Property
Vc	1.167	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[895.03; 937.86]	J/mol×K	[845.87; 1035.59]
Cp,gas	895.03	J/mol×K	845.87	Joback Calculated Property
Cp,gas	903.74	J/mol×K	877.49	Joback Calculated Property
Cp,gas	911.68	J/mol×K	909.11	Joback Calculated Property
Cp,gas	918.94	J/mol×K	940.73	Joback Calculated Property
Cp,gas	925.66	J/mol×K	972.35	Joback Calculated Property
Cp,gas	931.93	J/mol×K	1003.97	Joback Calculated Property
Cp,gas	937.86	J/mol×K	1035.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to Octopamine, tri-PFP.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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