Chemical Properties of Homovanillic acid, TFA-ME

InChI

InChI=1S/C12H11F3O5/c1-18-9-5-7(6-10(16)19-2)3-4-8(9)20-11(17)12(13,14)15/h3-5H,6H2,1-2H3

InChI Key

VBXONNMYYFIPNO-UHFFFAOYSA-N

Formula

C12H11F3O5

SMILES

COC(=O)Cc1ccc(OC(=O)C(F)(F)F)c(OC)c1

Molecular Weight¹

292.21

• 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°	-1011.12	kJ/mol	Joback Calculated Property
ΔfH°gas	-1296.32	kJ/mol	Joback Calculated Property
ΔfusH°	28.69	kJ/mol	Joback Calculated Property
ΔvapH°	62.88	kJ/mol	Joback Calculated Property
log10WS	-2.65		Crippen Calculated Property
logPoct/wat	1.878		Crippen Calculated Property
McVol	182.240	ml/mol	McGowan Calculated Property
Pc	2246.13	kPa	Joback Calculated Property
Inp	[1485.00; 1485.00]
Inp	1485.00		NIST
Inp	1485.00		NIST
Tboil	680.18	K	Joback Calculated Property
Tc	876.29	K	Joback Calculated Property
Tfus	447.20	K	Joback Calculated Property
Vc	0.709	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[487.66; 546.47]	J/mol×K	[680.18; 876.29]
Cp,gas	487.66	J/mol×K	680.18	Joback Calculated Property
Cp,gas	499.31	J/mol×K	712.87	Joback Calculated Property
Cp,gas	510.22	J/mol×K	745.55	Joback Calculated Property
Cp,gas	520.38	J/mol×K	778.24	Joback Calculated Property
Cp,gas	529.81	J/mol×K	810.92	Joback Calculated Property
Cp,gas	538.51	J/mol×K	843.61	Joback Calculated Property
Cp,gas	546.47	J/mol×K	876.29	Joback Calculated Property

Similar Compounds

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

Sources

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

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