Chemical Properties of Terephthalic acid, 2,2,3,3,4,4,4-heptafluorobutyl octyl ester

InChI

InChI=1S/C20H23F7O4/c1-2-3-4-5-6-7-12-30-16(28)14-8-10-15(11-9-14)17(29)31-13-18(21,22)19(23,24)20(25,26)27/h8-11H,2-7,12-13H2,1H3

InChI Key

AFXMXCQCIYWYEH-UHFFFAOYSA-N

Formula

C20H23F7O4

SMILES

CCCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc1

Molecular Weight¹

460.39

• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.0117		Relay (1.0) Calculated Property
ΔfH°gas	-2263.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.26	kJ/mol	Joback Calculated Property
ΔvapH°	97.33	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.41		Relay (1.0) Calculated Property
logPoct/wat	6.194		Crippen Calculated Property
McVol	296.170	ml/mol	McGowan Calculated Property
Pc	1061.02	kPa	Joback Calculated Property
Inp	[2215.00; 2215.00]
Inp	2215.00		NIST
Inp	2215.00		NIST
Tboil	622.38	K	Relay (1.0) Calculated Property
Tc	760.82	K	Relay (1.0) Calculated Property
Tfus	287.50	K	Relay (1.0) Calculated Property
Vc	1.108	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy 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	[460.74; 999.70]	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			-1.48620e+01
Coefficient B			2.11582e+00
Coefficient C			-1.46936e-03
Coefficient D			3.68100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	460.74	J/mol×K	273.00	Calculated Property
Cp,gas	566.06	J/mol×K	353.78	Calculated Property
Cp,gas	657.31	J/mol×K	434.56	Calculated Property
Cp,gas	735.65	J/mol×K	515.33	Calculated Property
Cp,gas	802.24	J/mol×K	596.11	Calculated Property
Cp,gas	858.24	J/mol×K	676.89	Calculated Property
Cp,gas	904.83	J/mol×K	757.67	Calculated Property
Cp,gas	943.16	J/mol×K	838.44	Calculated Property
Cp,gas	974.39	J/mol×K	919.22	Calculated Property
Cp,gas	999.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 2,2,3,3,4,4,4-heptafluorobutyl octyl 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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