Chemical Properties of 3-Ethylphenol, O-heptafluorobutyryl-

InChI

InChI=1S/C12H9F7O2/c1-2-7-4-3-5-8(6-7)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-6H,2H2,1H3

InChI Key

GQMIHPWXWPVYRJ-UHFFFAOYSA-N

Formula

C12H9F7O2

SMILES

CCc1cccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1

Molecular Weight¹

318.19

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1792.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.18	kJ/mol	Joback Calculated Property
logPoct/wat	3.987		Crippen Calculated Property
McVol	176.010	ml/mol	McGowan Calculated Property
Inp	[1115.00; 1115.00]
Inp	1115.00		NIST
Inp	1115.00		NIST
Tfus	226.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, 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	[274.69; 578.86]	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			-3.29990e+01
Coefficient B			1.41062e+00
Coefficient C			-1.12876e-03
Coefficient D			3.30000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	274.69	J/mol×K	273.00	Calculated Property
Cp,gas	339.38	J/mol×K	353.78	Calculated Property
Cp,gas	393.92	J/mol×K	434.56	Calculated Property
Cp,gas	439.34	J/mol×K	515.33	Calculated Property
Cp,gas	476.69	J/mol×K	596.11	Calculated Property
Cp,gas	507.01	J/mol×K	676.89	Calculated Property
Cp,gas	531.34	J/mol×K	757.67	Calculated Property
Cp,gas	550.73	J/mol×K	838.44	Calculated Property
Cp,gas	566.22	J/mol×K	919.22	Calculated Property
Cp,gas	578.86	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Ethylphenol, O-heptafluorobutyryl-.

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.