Chemical Properties of Terephthalic acid, heptyl 1-(pentafluorophenyl)ethyl ester

InChI

InChI=1S/C23H23F5O4/c1-3-4-5-6-7-12-31-22(29)14-8-10-15(11-9-14)23(30)32-13(2)16-17(24)19(26)21(28)20(27)18(16)25/h8-11,13H,3-7,12H2,1-2H3

InChI Key

LNFVSFQOPMBOEL-UHFFFAOYSA-N

Formula

C23H23F5O4

SMILES

CCCCCCCOC(=O)c1ccc(C(=O)OC(C)c2c(F)c(F)c(F)c(F)c2F)cc1

Molecular Weight¹

458.42

• 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	1.0520		Relay (1.0) Calculated Property
ΔfH°gas	-1489.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.69	kJ/mol	Joback Calculated Property
ΔvapH°	110.11	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.90		Relay (1.0) Calculated Property
logPoct/wat	6.427		Crippen Calculated Property
McVol	311.140	ml/mol	McGowan Calculated Property
Pc	1067.27	kPa	Joback Calculated Property
Inp	[2752.00; 2752.00]
Inp	2752.00		NIST
Inp	2752.00		NIST
Tboil	657.01	K	Relay (1.0) Calculated Property
Tc	867.53	K	Relay (1.0) Calculated Property
Tfus	329.49	K	Relay (1.0) Calculated Property
Vc	1.152	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	[467.54; 1002.74]	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			7.95560e+01
Coefficient B			1.62934e+00
Coefficient C			-7.83560e-04
Coefficient D			7.74000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	467.54	J/mol×K	273.00	Calculated Property
Cp,gas	561.34	J/mol×K	353.78	Calculated Property
Cp,gas	645.98	J/mol×K	434.56	Calculated Property
Cp,gas	721.71	J/mol×K	515.33	Calculated Property
Cp,gas	788.78	J/mol×K	596.11	Calculated Property
Cp,gas	847.43	J/mol×K	676.89	Calculated Property
Cp,gas	897.91	J/mol×K	757.67	Calculated Property
Cp,gas	940.45	J/mol×K	838.44	Calculated Property
Cp,gas	975.31	J/mol×K	919.22	Calculated Property
Cp,gas	1002.74	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, heptyl 1-(pentafluorophenyl)ethyl 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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