Chemical Properties of 3,4-Di hydroxyphenylacetic acid, TFA-ME

InChI

InChI=1S/C13H8F6O6/c1-23-9(20)5-6-2-3-7(24-10(21)12(14,15)16)8(4-6)25-11(22)13(17,18)19/h2-4H,5H2,1H3

InChI Key

PUWAMYRSSMUUBH-UHFFFAOYSA-N

Formula

C13H8F6O6

SMILES

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

Molecular Weight¹

374.19

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	39.45	kJ/mol	Joback Calculated Property
ΔvapH°	85.10	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.337		Crippen Calculated Property
McVol	203.210	ml/mol	McGowan Calculated Property
Inp	[1390.00; 1390.00]
Inp	1390.00		NIST
Inp	1390.00		NIST
Tboil	527.16	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[324.39; 635.09]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.95910e+01
Coefficient B			1.19892e+00
Coefficient C			-7.38720e-04
Coefficient D			1.25300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	324.39	J/mol×K	273.00	Calculated Property
Cp,gas	386.83	J/mol×K	353.78	Calculated Property
Cp,gas	441.37	J/mol×K	434.56	Calculated Property
Cp,gas	488.40	J/mol×K	515.33	Calculated Property
Cp,gas	528.32	J/mol×K	596.11	Calculated Property
Cp,gas	561.52	J/mol×K	676.89	Calculated Property
Cp,gas	588.40	J/mol×K	757.67	Calculated Property
Cp,gas	609.36	J/mol×K	838.44	Calculated Property
Cp,gas	624.79	J/mol×K	919.22	Calculated Property
Cp,gas	635.09	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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