Chemical Properties of 3-(Trifluoroacetylthio)benzoyl chloride

InChI

InChI=1S/C9H4ClF3O2S/c10-7(14)5-2-1-3-6(4-5)16-8(15)9(11,12)13/h1-4H

InChI Key

SWCJJWCTMSHJJS-UHFFFAOYSA-N

Formula

C9H4ClF3O2S

SMILES

O=C(Cl)c1cccc(SC(=O)C(F)(F)F)c1

Molecular Weight¹

268.64

• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	26.07	kJ/mol	Joback Calculated Property
logPoct/wat	3.247		Crippen Calculated Property
McVol	150.950	ml/mol	McGowan Calculated Property
Inp	[1391.00; 1391.00]
Inp	1391.00		NIST
Inp	1391.00		NIST
Tboil	510.73	K	Relay (1.0) Calculated Property
Tfus	296.73	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, 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	[200.59; 397.66]	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			1.61100e+01
Coefficient B			8.26790e-01
Coefficient C			-5.93760e-04
Coefficient D			1.48520e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	200.59	J/mol×K	273.00	Calculated Property
Cp,gas	240.87	J/mol×K	353.78	Calculated Property
Cp,gas	275.46	J/mol×K	434.56	Calculated Property
Cp,gas	304.82	J/mol×K	515.33	Calculated Property
Cp,gas	329.44	J/mol×K	596.11	Calculated Property
Cp,gas	349.77	J/mol×K	676.89	Calculated Property
Cp,gas	366.29	J/mol×K	757.67	Calculated Property
Cp,gas	379.46	J/mol×K	838.44	Calculated Property
Cp,gas	389.76	J/mol×K	919.22	Calculated Property
Cp,gas	397.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-(Trifluoroacetylthio)benzoyl chloride.

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.