Chemical Properties of o-Synephrine, TFA

InChI

InChI=1S/C15H10F9NO5/c1-25(10(26)13(16,17)18)6-9(30-12(28)15(22,23)24)7-4-2-3-5-8(7)29-11(27)14(19,20)21/h2-5,9H,6H2,1H3

InChI Key

OOBBYRJKEDDZTB-UHFFFAOYSA-N

Formula

C15H10F9NO5

SMILES

CN(CC(OC(=O)C(F)(F)F)c1ccccc1OC(=O)C(F)(F)F)C(=O)C(F)(F)F

Molecular Weight¹

455.23

• 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°	-2054.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-2459.04	kJ/mol	Joback Calculated Property
ΔfusH°	40.41	kJ/mol	Joback Calculated Property
ΔvapH°	67.39	kJ/mol	Joback Calculated Property
log10WS	-4.34		Crippen Calculated Property
logPoct/wat	3.322		Crippen Calculated Property
McVol	240.810	ml/mol	McGowan Calculated Property
Pc	1563.52	kPa	Joback Calculated Property
Inp	[1430.00; 1430.00]
Inp	1430.00		NIST
Inp	1430.00		NIST
Tboil	776.45	K	Joback Calculated Property
Tc	959.53	K	Joback Calculated Property
Tfus	522.04	K	Joback Calculated Property
Vc	0.963	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[725.19; 774.49]	J/mol×K	[776.45; 959.53]
Cp,gas	725.19	J/mol×K	776.45	Joback Calculated Property
Cp,gas	735.30	J/mol×K	806.96	Joback Calculated Property
Cp,gas	744.58	J/mol×K	837.48	Joback Calculated Property
Cp,gas	753.08	J/mol×K	867.99	Joback Calculated Property
Cp,gas	760.86	J/mol×K	898.50	Joback Calculated Property
Cp,gas	767.98	J/mol×K	929.01	Joback Calculated Property
Cp,gas	774.49	J/mol×K	959.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to o-Synephrine, TFA.

Sources

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

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