Chemical Properties of 3-(Methylthio)benzoic pentafluoropropionic anhydride

InChI

InChI=1S/C11H7F5O3S/c1-20-7-5-3-2-4-6(7)8(17)19-9(18)10(12,13)11(14,15)16/h2-5H,1H3

InChI Key

IGVIDERCMQOFIB-UHFFFAOYSA-N

Formula

C11H7F5O3S

SMILES

CSc1ccccc1C(=O)OC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

314.23

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.57	kJ/mol	Joback Calculated Property
logPoct/wat	3.290		Crippen Calculated Property
McVol	176.300	ml/mol	McGowan Calculated Property
Inp	[1435.00; 1435.00]
Inp	1435.00		NIST
Inp	1435.00		NIST
Tboil	527.17	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	[259.97; 527.27]	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			7.16000e+00
Coefficient B			1.13261e+00
Coefficient C			-8.10860e-04
Coefficient D			1.98360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.97	J/mol×K	273.00	Calculated Property
Cp,gas	315.15	J/mol×K	353.78	Calculated Property
Cp,gas	362.50	J/mol×K	434.56	Calculated Property
Cp,gas	402.64	J/mol×K	515.33	Calculated Property
Cp,gas	436.20	J/mol×K	596.11	Calculated Property
Cp,gas	463.81	J/mol×K	676.89	Calculated Property
Cp,gas	486.10	J/mol×K	757.67	Calculated Property
Cp,gas	503.68	J/mol×K	838.44	Calculated Property
Cp,gas	517.20	J/mol×K	919.22	Calculated Property
Cp,gas	527.27	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-(Methylthio)benzoic pentafluoropropionic anhydride.

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.
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