Chemical Properties of Vanillylmandelic acid, TFA-ME

InChI

InChI=1S/C14H10F6O7/c1-24-8-5-6(3-4-7(8)26-11(22)13(15,16)17)9(10(21)25-2)27-12(23)14(18,19)20/h3-5,9H,1-2H3

InChI Key

LDMNEDDQGWVLPK-UHFFFAOYSA-N

Formula

C14H10F6O7

SMILES

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

Molecular Weight¹

404.22

• 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°	-1812.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-2184.76	kJ/mol	Joback Calculated Property
ΔfusH°	34.96	kJ/mol	Joback Calculated Property
ΔvapH°	72.35	kJ/mol	Joback Calculated Property
log10WS	-3.47		Crippen Calculated Property
logPoct/wat	2.482		Crippen Calculated Property
McVol	223.170	ml/mol	McGowan Calculated Property
Pc	1789.39	kPa	Joback Calculated Property
Inp	[1440.00; 1440.00]
Inp	1440.00		NIST
Inp	1440.00		NIST
Tboil	796.37	K	Joback Calculated Property
Tc	989.43	K	Joback Calculated Property
Tfus	531.09	K	Joback Calculated Property
Vc	0.881	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[656.01; 702.29]	J/mol×K	[796.37; 989.43]
Cp,gas	656.01	J/mol×K	796.37	Joback Calculated Property
Cp,gas	665.89	J/mol×K	828.55	Joback Calculated Property
Cp,gas	674.89	J/mol×K	860.72	Joback Calculated Property
Cp,gas	683.02	J/mol×K	892.90	Joback Calculated Property
Cp,gas	690.28	J/mol×K	925.07	Joback Calculated Property
Cp,gas	696.71	J/mol×K	957.25	Joback Calculated Property
Cp,gas	702.29	J/mol×K	989.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to Vanillylmandelic acid, TFA-ME.

Sources

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

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