Chemical Properties of 4-(Methylthio)thiophenol (CAS 1122-97-0)

InChI

InChI=1S/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

InChI Key

KYMOWQQIZINTJZ-UHFFFAOYSA-N

Formula

C7H8S2

SMILES

CSc1ccc(S)cc1

Molecular Weight¹

156.27

CAS

1122-97-0

Other Names

• 4-(Methylthio)-benzenethiol

• 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).
• 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).
• P_c : Critical Pressure (kPa).
• 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
ΔfH°gas	90.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.71	kJ/mol	Joback Calculated Property
IE	7.79	eV	Relay (1.0) Calculated Property
log10WS	-3.25		Relay (1.0) Calculated Property
logPoct/wat	2.697		Crippen Calculated Property
McVol	118.430	ml/mol	McGowan Calculated Property
Pc	4486.22	kPa	Joback Calculated Property
Inp	[1363.00; 1367.00]
Inp	1363.00		NIST
Inp	1367.00		NIST
Inp	1363.00		NIST
Tboil	529.26	K	Relay (1.0) Calculated Property
Tfus	309.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of vaporization at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[224.46; 283.04]	J/mol×K	[523.06; 788.76]
Cp,gas	224.46	J/mol×K	523.06	Joback Calculated Property
Cp,gas	236.26	J/mol×K	567.34	Joback Calculated Property
Cp,gas	247.21	J/mol×K	611.63	Joback Calculated Property
Cp,gas	257.34	J/mol×K	655.91	Joback Calculated Property
Cp,gas	266.67	J/mol×K	700.19	Joback Calculated Property
Cp,gas	275.23	J/mol×K	744.48	Joback Calculated Property
Cp,gas	283.04	J/mol×K	788.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-(Methylthio)thiophenol.

Sources

• Cheméo Relay (1.0)
• 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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