Chemical Properties of 3-Methoxytyramine, di-TFA

InChI

InChI=1S/C13H11F6NO4/c1-23-9-6-7(4-5-20-10(21)12(14,15)16)2-3-8(9)24-11(22)13(17,18)19/h2-3,6H,4-5H2,1H3,(H,20,21)

InChI Key

BCNUYVIWUMREID-UHFFFAOYSA-N

Formula

C13H11F6NO4

SMILES

COc1cc(CCN=C(O)C(F)(F)F)ccc1OC(=O)C(F)(F)F

Molecular Weight¹

359.22

Other Names

• 3-Methoxytyramine, TFA

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.8501		Relay (1.0) Calculated Property
ΔfG°	-1316.87	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1801.27	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	102.46	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-3.74		Relay (1.0) Calculated Property
logPoct/wat	3.224		Crippen Calculated Property
McVol	205.750	ml/mol	McGowan Calculated Property
Pc	1771.36	kPa	Joback Calculated Property
Inp	[1580.00; 1595.00]
Inp	1595.00		NIST
Inp	1580.00		NIST
Inp	1595.00		NIST
Tboil	580.53	K	Relay (1.0) Calculated Property
Tc	750.86	K	Relay (1.0) Calculated Property
Tfus	375.40	K	Relay (1.0) Calculated Property
Vc	0.749	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxytyramine, di-TFA.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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