Chemical Properties of 3-(4-Hydroxyphenyl)propionic acid, pentafluoropropionate

InChI

InChI=1S/C12H9F5O4/c13-11(14,12(15,16)17)10(20)21-8-4-1-7(2-5-8)3-6-9(18)19/h1-2,4-5H,3,6H2,(H,18,19)

InChI Key

LAGIHEJEYXGHGM-UHFFFAOYSA-N

Formula

C12H9F5O4

SMILES

O=C(O)CCc1ccc(OC(=O)C(F)(F)C(F)(F)F)cc1

Molecular Weight¹

312.19

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	35.57	kJ/mol	Joback Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-3.97		Relay (1.0) Calculated Property
logPoct/wat	2.807		Crippen Calculated Property
McVol	179.910	ml/mol	McGowan Calculated Property
Pc	2169.38	kPa	Joback Calculated Property
Inp	[1529.00; 1529.00]
Inp	1529.00		NIST
Inp	1529.00		NIST
Tboil	552.05	K	Relay (1.0) Calculated Property
Tfus	337.74	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[507.99; 556.73]	J/mol×K	[699.44; 894.70]
Cp,gas	507.99	J/mol×K	699.44	Joback Calculated Property
Cp,gas	518.01	J/mol×K	731.98	Joback Calculated Property
Cp,gas	527.19	J/mol×K	764.53	Joback Calculated Property
Cp,gas	535.59	J/mol×K	797.07	Joback Calculated Property
Cp,gas	543.28	J/mol×K	829.61	Joback Calculated Property
Cp,gas	550.31	J/mol×K	862.15	Joback Calculated Property
Cp,gas	556.73	J/mol×K	894.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-(4-Hydroxyphenyl)propionic acid, pentafluoropropionate.

Sources

• Cheméo Relay (1.0)
• 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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