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

InChI

InChI=1S/C29H41F7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-39-25(37)23-17-19-24(20-18-23)26(38)40-22-27(30,31)28(32,33)29(34,35)36/h17-20H,2-16,21-22H2,1H3

InChI Key

SPHRMZSFFHZQPF-UHFFFAOYSA-N

Formula

C29H41F7O4

SMILES

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

Molecular Weight¹

586.62

• 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	1.3465		Relay (1.0) Calculated Property
ΔfH°gas	-2441.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	72.57	kJ/mol	Joback Calculated Property
ΔvapH°	133.85	kJ/mol	Relay (1.0) Calculated Property
log10WS	-9.77		Relay (1.0) Calculated Property
logPoct/wat	9.704		Crippen Calculated Property
McVol	422.980	ml/mol	McGowan Calculated Property
Pc	646.15	kPa	Joback Calculated Property
Inp	[3092.00; 3092.00]
Inp	3092.00		NIST
Inp	3092.00		NIST
Tboil	698.00	K	Relay (1.0) Calculated Property
Tc	838.09	K	Relay (1.0) Calculated Property
Tfus	305.03	K	Relay (1.0) Calculated Property
Vc	1.590	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	[651.66; 1464.02]	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			-2.30430e+01
Coefficient B			2.97082e+00
Coefficient C			-1.95896e-03
Coefficient D			4.75200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	651.66	J/mol×K	273.00	Calculated Property
Cp,gas	803.83	J/mol×K	353.78	Calculated Property
Cp,gas	937.01	J/mol×K	434.56	Calculated Property
Cp,gas	1052.72	J/mol×K	515.33	Calculated Property
Cp,gas	1152.44	J/mol×K	596.11	Calculated Property
Cp,gas	1237.70	J/mol×K	676.89	Calculated Property
Cp,gas	1309.98	J/mol×K	757.67	Calculated Property
Cp,gas	1370.79	J/mol×K	838.44	Calculated Property
Cp,gas	1421.63	J/mol×K	919.22	Calculated Property
Cp,gas	1464.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, heptadecyl 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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