Chemical Properties of Perfluoro-pentan ethioic acid S-hexyl ester

InChI

InChI=1S/C11H13F9OS/c1-2-3-4-5-6-22-7(21)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-6H2,1H3

InChI Key

PRQRSELZKXTBTC-UHFFFAOYSA-N

Formula

C11H13F9OS

SMILES

CCCCCCSC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

364.27

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.04	kJ/mol	Joback Calculated Property
logPoct/wat	5.295		Crippen Calculated Property
McVol	199.700	ml/mol	McGowan Calculated Property
Inp	[1124.00; 1138.00]
Inp	1138.00		NIST
Inp	1131.00		NIST
Inp	1124.00		NIST
Inp	1138.00		NIST
I	[1150.00; 1207.00]
I	1207.00		NIST
I	1180.00		NIST
I	1154.00		NIST
I	1150.00		NIST
I	1207.00		NIST
Tboil	458.76	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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, Ionization energy, 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	[328.21; 671.95]	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			-2.32250e+01
Coefficient B			1.62461e+00
Coefficient C			-1.35050e-03
Coefficient D			4.21060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	328.21	J/mol×K	273.00	Calculated Property
Cp,gas	401.14	J/mol×K	353.78	Calculated Property
Cp,gas	462.28	J/mol×K	434.56	Calculated Property
Cp,gas	512.97	J/mol×K	515.33	Calculated Property
Cp,gas	554.52	J/mol×K	596.11	Calculated Property
Cp,gas	588.27	J/mol×K	676.89	Calculated Property
Cp,gas	615.56	J/mol×K	757.67	Calculated Property
Cp,gas	637.71	J/mol×K	838.44	Calculated Property
Cp,gas	656.06	J/mol×K	919.22	Calculated Property
Cp,gas	671.95	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Perfluoro-pentan ethioic acid S-hexyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.