Chemical Properties of 3,4-dihydroxymandelic acid, TFA-ME

InChI

InChI=1S/C15H7F9O8/c1-29-9(25)8(32-12(28)15(22,23)24)5-2-3-6(30-10(26)13(16,17)18)7(4-5)31-11(27)14(19,20)21/h2-4,8H,1H3

InChI Key

JQBMUKVTPUXGJQ-UHFFFAOYSA-N

Formula

C15H7F9O8

SMILES

COC(=O)C(OC(=O)C(F)(F)F)c1ccc(OC(=O)C(F)(F)F)c(OC(=O)C(F)(F)F)c1

Molecular Weight¹

486.20

• 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°	-2514.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-2915.06	kJ/mol	Joback Calculated Property
ΔfusH°	40.97	kJ/mol	Joback Calculated Property
ΔvapH°	77.58	kJ/mol	Joback Calculated Property
log10WS	-4.33		Crippen Calculated Property
logPoct/wat	2.942		Crippen Calculated Property
McVol	244.140	ml/mol	McGowan Calculated Property
Pc	1583.49	kPa	Joback Calculated Property
Inp	[1370.00; 1370.00]
Inp	1370.00		NIST
Inp	1370.00		NIST
Tboil	867.70	K	Joback Calculated Property
Tc	1064.98	K	Joback Calculated Property
Tfus	596.48	K	Joback Calculated Property
Vc	0.987	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[741.51; 774.91]	J/mol×K	[867.70; 1064.98]
Cp,gas	741.51	J/mol×K	867.70	Joback Calculated Property
Cp,gas	749.26	J/mol×K	900.58	Joback Calculated Property
Cp,gas	756.08	J/mol×K	933.46	Joback Calculated Property
Cp,gas	762.03	J/mol×K	966.34	Joback Calculated Property
Cp,gas	767.13	J/mol×K	999.22	Joback Calculated Property
Cp,gas	771.41	J/mol×K	1032.10	Joback Calculated Property
Cp,gas	774.91	J/mol×K	1064.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,4-dihydroxymandelic acid, TFA-ME.

Sources

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

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