Chemical Properties of Pentafluorobenzoic acid, tridec-2-ynyl ester

InChI

InChI=1S/C20H23F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-27-20(26)14-15(21)17(23)19(25)18(24)16(14)22/h2-10,13H2,1H3

InChI Key

OOSBOESRAMWXPK-UHFFFAOYSA-N

Formula

C20H23F5O2

SMILES

CCCCCCCCCCC#CCOC(=O)c1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

390.39

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	62.54	kJ/mol	Joback Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
logPoct/wat	6.073		Crippen Calculated Property
McVol	276.590	ml/mol	McGowan Calculated Property
Inp	[2118.00; 2118.00]
Inp	2118.00		NIST
Inp	2118.00		NIST
Tboil	586.98	K	Relay (1.0) Calculated Property
Tfus	295.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[425.69; 899.76]	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			9.57200e+01
Coefficient B			1.38182e+00
Coefficient C			-6.55460e-04
Coefficient D			7.76800e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	425.69	J/mol×K	273.00	Calculated Property
Cp,gas	505.98	J/mol×K	353.78	Calculated Property
Cp,gas	578.80	J/mol×K	434.56	Calculated Property
Cp,gas	644.38	J/mol×K	515.33	Calculated Property
Cp,gas	702.98	J/mol×K	596.11	Calculated Property
Cp,gas	754.83	J/mol×K	676.89	Calculated Property
Cp,gas	800.19	J/mol×K	757.67	Calculated Property
Cp,gas	839.30	J/mol×K	838.44	Calculated Property
Cp,gas	872.41	J/mol×K	919.22	Calculated Property
Cp,gas	899.76	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentafluorobenzoic acid, tridec-2-ynyl ester.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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