Chemical Properties of 4-(Methylthio)benzoic acetic anhydride

InChI

InChI=1S/C10H10O3S/c1-7(11)13-10(12)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3

InChI Key

IRXYDOGVPASQSA-UHFFFAOYSA-N

Formula

C10H10O3S

SMILES

CSc1ccc(C(=O)OC(C)=O)cc1

Molecular Weight¹

210.25

• 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).
• 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	-450.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.41	kJ/mol	Joback Calculated Property
IE	8.42	eV	Relay (1.0) Calculated Property
log10WS	-2.81		Relay (1.0) Calculated Property
logPoct/wat	2.112		Crippen Calculated Property
McVol	153.360	ml/mol	McGowan Calculated Property
Inp	[1779.00; 1779.00]
Inp	1779.00		NIST
Inp	1779.00		NIST
Tboil	580.41	K	Relay (1.0) Calculated Property
Tfus	299.51	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[360.48; 419.79]	J/mol×K	[640.93; 878.18]
Cp,gas	360.48	J/mol×K	640.93	Joback Calculated Property
Cp,gas	372.70	J/mol×K	680.47	Joback Calculated Property
Cp,gas	383.98	J/mol×K	720.01	Joback Calculated Property
Cp,gas	394.32	J/mol×K	759.55	Joback Calculated Property
Cp,gas	403.74	J/mol×K	799.10	Joback Calculated Property
Cp,gas	412.22	J/mol×K	838.64	Joback Calculated Property
Cp,gas	419.79	J/mol×K	878.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-(Methylthio)benzoic acetic 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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