Chemical Properties of o-Hydroxyphenylacetic acid, TFA-ME

InChI

InChI=1S/C11H9F3O4/c1-17-9(15)6-7-4-2-3-5-8(7)18-10(16)11(12,13)14/h2-5H,6H2,1H3

InChI Key

UXGADNRIZFNNOW-UHFFFAOYSA-N

Formula

C11H9F3O4

SMILES

COC(=O)Cc1ccccc1OC(=O)C(F)(F)F

Molecular Weight¹

262.18

• 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°	28.46	kJ/mol	Joback Calculated Property
ΔvapH°	72.94	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	1.870		Crippen Calculated Property
McVol	162.280	ml/mol	McGowan Calculated Property
Inp	[1245.00; 1245.00]
Inp	1245.00		NIST
Inp	1245.00		NIST
Tboil	504.94	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	[239.94; 504.16]	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			1.79010e+01
Coefficient B			9.62020e-01
Coefficient C			-5.70560e-04
Coefficient D			9.48000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	239.94	J/mol×K	273.00	Calculated Property
Cp,gas	291.03	J/mol×K	353.78	Calculated Property
Cp,gas	335.99	J/mol×K	434.56	Calculated Property
Cp,gas	375.11	J/mol×K	515.33	Calculated Property
Cp,gas	408.71	J/mol×K	596.11	Calculated Property
Cp,gas	437.06	J/mol×K	676.89	Calculated Property
Cp,gas	460.49	J/mol×K	757.67	Calculated Property
Cp,gas	479.28	J/mol×K	838.44	Calculated Property
Cp,gas	493.74	J/mol×K	919.22	Calculated Property
Cp,gas	504.16	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to o-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.
These property values are available through the Cheméo API. A free account gives you an access key.