Chemical Properties of Methyl 2-hydroxy-4-methoxybenzoate, heptafluorobutyrate

InChI

InChI=1S/C13H9F7O5/c1-23-6-3-4-7(9(21)24-2)8(5-6)25-10(22)11(14,15)12(16,17)13(18,19)20/h3-5H,1-2H3

InChI Key

JWQLCRJNNHRNSJ-UHFFFAOYSA-N

Formula

C13H9F7O5

SMILES

COC(=O)c1ccc(OC)cc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

378.20

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.93	kJ/mol	Joback Calculated Property
logPoct/wat	3.220		Crippen Calculated Property
McVol	203.410	ml/mol	McGowan Calculated Property
Inp	[1521.00; 1521.00]
Inp	1521.00		NIST
Inp	1521.00		NIST
Tboil	536.22	K	Relay (1.0) Calculated Property
Tfus	281.69	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[330.20; 654.02]	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			3.13000e+01
Coefficient B			1.32814e+00
Coefficient C			-9.10520e-04
Coefficient D			2.05100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	330.20	J/mol×K	273.00	Calculated Property
Cp,gas	396.29	J/mol×K	353.78	Calculated Property
Cp,gas	453.34	J/mol×K	434.56	Calculated Property
Cp,gas	502.00	J/mol×K	515.33	Calculated Property
Cp,gas	542.91	J/mol×K	596.11	Calculated Property
Cp,gas	576.73	J/mol×K	676.89	Calculated Property
Cp,gas	604.10	J/mol×K	757.67	Calculated Property
Cp,gas	625.68	J/mol×K	838.44	Calculated Property
Cp,gas	642.10	J/mol×K	919.22	Calculated Property
Cp,gas	654.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl 2-hydroxy-4-methoxybenzoate, heptafluorobutyrate.

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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