Chemical Properties of 4-CHLOROBENZYL MERCAPTAN

InChI

InChI=1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2

InChI Key

GKQXPTHQTXCXEV-UHFFFAOYSA-N

Formula

C7H7ClS

SMILES

SCc1ccc(Cl)cc1

Molecular Weight¹

158.65

Other Names

• Benzenemethanethiol, 4-chloro-
• p-Chlorobenzyl mercaptan
• p-chlorotoluene-«alpha»-thiol

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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 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	[133.46; 292.54]	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			4.70100e+00
Coefficient B			5.64500e-01
Coefficient C			-3.63960e-04
Coefficient D			8.73000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	133.46	J/mol×K	273.00	Calculated Property
Cp,gas	162.72	J/mol×K	353.78	Calculated Property
Cp,gas	188.44	J/mol×K	434.56	Calculated Property
Cp,gas	210.90	J/mol×K	515.33	Calculated Property
Cp,gas	230.37	J/mol×K	596.11	Calculated Property
Cp,gas	247.12	J/mol×K	676.89	Calculated Property
Cp,gas	261.44	J/mol×K	757.67	Calculated Property
Cp,gas	273.60	J/mol×K	838.44	Calculated Property
Cp,gas	283.87	J/mol×K	919.22	Calculated Property
Cp,gas	292.54	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-CHLOROBENZYL MERCAPTAN.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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

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