Chemical Properties of (Phenylthio)acetyl chloride (CAS 7031-27-8)

InChI

InChI=1S/C8H7ClOS/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2

InChI Key

TWOLQIUHVMTAAE-UHFFFAOYSA-N

Formula

C8H7ClOS

SMILES

O=C(Cl)CSc1ccccc1

Molecular Weight¹

186.66

CAS

7031-27-8

• 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).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[152.77; 337.41]	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			1.56100e+00
Coefficient B			6.58090e-01
Coefficient C			-4.04100e-04
Coefficient D			8.18600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	152.77	J/mol×K	273.00	Calculated Property
Cp,gas	187.43	J/mol×K	353.78	Calculated Property
Cp,gas	217.95	J/mol×K	434.56	Calculated Property
Cp,gas	244.58	J/mol×K	515.33	Calculated Property
Cp,gas	267.60	J/mol×K	596.11	Calculated Property
Cp,gas	287.25	J/mol×K	676.89	Calculated Property
Cp,gas	303.80	J/mol×K	757.67	Calculated Property
Cp,gas	317.50	J/mol×K	838.44	Calculated Property
Cp,gas	328.62	J/mol×K	919.22	Calculated Property
Cp,gas	337.41	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetyl 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.
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