Chemical Properties of m-Hydroxymandelic acid, TFA-ME

InChI

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

InChI Key

HUTNUVOTJSFESA-UHFFFAOYSA-N

Formula

C13H8F6O6

SMILES

COC(=O)C(OC(=O)C(F)(F)F)c1cccc(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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.31	kJ/mol	Joback Calculated Property
logPoct/wat	2.474		Crippen Calculated Property
McVol	203.210	ml/mol	McGowan Calculated Property
Inp	[1320.00; 1320.00]
Inp	1320.00		NIST
Inp	1320.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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	[321.52; 638.67]	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			3.36100e+01
Coefficient B			1.26432e+00
Coefficient C			-8.08960e-04
Coefficient D			1.49700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	321.52	J/mol×K	273.00	Calculated Property
Cp,gas	386.28	J/mol×K	353.78	Calculated Property
Cp,gas	442.55	J/mol×K	434.56	Calculated Property
Cp,gas	490.81	J/mol×K	515.33	Calculated Property
Cp,gas	531.53	J/mol×K	596.11	Calculated Property
Cp,gas	565.19	J/mol×K	676.89	Calculated Property
Cp,gas	592.26	J/mol×K	757.67	Calculated Property
Cp,gas	613.22	J/mol×K	838.44	Calculated Property
Cp,gas	628.53	J/mol×K	919.22	Calculated Property
Cp,gas	638.67	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to m-Hydroxymandelic 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.