Chemical Properties of Octopamine, N-acetyl-TFA

InChI

InChI=1S/C14H11F6NO5/c1-7(22)21-6-10(26-12(24)14(18,19)20)8-2-4-9(5-3-8)25-11(23)13(15,16)17/h2-5,10H,6H2,1H3,(H,21,22)

InChI Key

CIIQXYYPXUOIGW-UHFFFAOYSA-N

Formula

C14H11F6NO5

SMILES

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

Molecular Weight¹

387.23

Other Names

• p-Octopamine, N-acetate, TFA

• 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°	-1503.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-1855.38	kJ/mol	Joback Calculated Property
ΔfusH°	38.07	kJ/mol	Joback Calculated Property
ΔvapH°	73.31	kJ/mol	Joback Calculated Property
log10WS	-3.87		Crippen Calculated Property
logPoct/wat	2.437		Crippen Calculated Property
McVol	221.410	ml/mol	McGowan Calculated Property
Pc	1887.08	kPa	Joback Calculated Property
Inp	[1541.00; 1541.00]
Inp	1541.00		NIST
Inp	1541.00		NIST
Tboil	796.72	K	Joback Calculated Property
Tc	991.35	K	Joback Calculated Property
Tfus	526.77	K	Joback Calculated Property
Vc	0.880	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[657.43; 705.35]	J/mol×K	[796.72; 991.35]
Cp,gas	657.43	J/mol×K	796.72	Joback Calculated Property
Cp,gas	667.40	J/mol×K	829.16	Joback Calculated Property
Cp,gas	676.52	J/mol×K	861.60	Joback Calculated Property
Cp,gas	684.83	J/mol×K	894.03	Joback Calculated Property
Cp,gas	692.38	J/mol×K	926.47	Joback Calculated Property
Cp,gas	699.20	J/mol×K	958.91	Joback Calculated Property
Cp,gas	705.35	J/mol×K	991.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to Octopamine, N-acetyl-TFA.

Sources

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

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