Chemical Properties of Phthalic acid, ethyl 2,2,3,3,4,4,4-heptafluorobutyl ester

InChI

InChI=1S/C14H11F7O4/c1-2-24-10(22)8-5-3-4-6-9(8)11(23)25-7-12(15,16)13(17,18)14(19,20)21/h3-6H,2,7H2,1H3

InChI Key

BMPYKXPUMQKILK-UHFFFAOYSA-N

Formula

C14H11F7O4

SMILES

CCOC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

376.22

• ω : Acentric Factor.
• 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).
• Δ_vapH° : Enthalpy of vaporization 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7507		Relay (1.0) Calculated Property
ΔfH°gas	-2131.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.72	kJ/mol	Joback Calculated Property
ΔvapH°	77.56	kJ/mol	Relay (1.0) Calculated Property
IE	9.87	eV	Relay (1.0) Calculated Property
log10WS	-5.38		Relay (1.0) Calculated Property
logPoct/wat	3.853		Crippen Calculated Property
McVol	211.630	ml/mol	McGowan Calculated Property
Pc	1607.71	kPa	Joback Calculated Property
Inp	[1619.00; 1619.00]
Inp	1619.00		NIST
Inp	1619.00		NIST
Tboil	549.03	K	Relay (1.0) Calculated Property
Tc	700.10	K	Relay (1.0) Calculated Property
Tfus	249.06	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[333.45; 690.15]	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			-9.40800e+00
Coefficient B			1.54582e+00
Coefficient C			-1.14296e-03
Coefficient D			2.96700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	333.45	J/mol×K	273.00	Calculated Property
Cp,gas	407.55	J/mol×K	353.78	Calculated Property
Cp,gas	470.85	J/mol×K	434.56	Calculated Property
Cp,gas	524.28	J/mol×K	515.33	Calculated Property
Cp,gas	568.77	J/mol×K	596.11	Calculated Property
Cp,gas	605.28	J/mol×K	676.89	Calculated Property
Cp,gas	634.73	J/mol×K	757.67	Calculated Property
Cp,gas	658.07	J/mol×K	838.44	Calculated Property
Cp,gas	676.23	J/mol×K	919.22	Calculated Property
Cp,gas	690.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, ethyl 2,2,3,3,4,4,4-heptafluorobutyl ester.

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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