Chemical Properties of 2-(Methylthio)benzoic acetic anhydride

InChI

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

InChI Key

SKDGBKDZOSXRQZ-UHFFFAOYSA-N

Formula

C10H10O3S

SMILES

CSc1ccccc1C(=O)OC(C)=O

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).
• 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	-452.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.41	kJ/mol	Joback Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-2.60		Relay (1.0) Calculated Property
logPoct/wat	2.112		Crippen Calculated Property
McVol	153.360	ml/mol	McGowan Calculated Property
Pc	3166.83	kPa	Joback Calculated Property
Inp	[1731.00; 1731.00]
Inp	1731.00		NIST
Inp	1731.00		NIST
Tboil	576.20	K	Relay (1.0) Calculated Property
Tfus	281.02	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[200.68; 437.39]	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			2.65600e+01
Coefficient B			7.27030e-01
Coefficient C			-3.30860e-04
Coefficient D			1.46600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	200.68	J/mol×K	273.00	Calculated Property
Cp,gas	243.01	J/mol×K	353.78	Calculated Property
Cp,gas	281.22	J/mol×K	434.56	Calculated Property
Cp,gas	315.36	J/mol×K	515.33	Calculated Property
Cp,gas	345.49	J/mol×K	596.11	Calculated Property
Cp,gas	371.63	J/mol×K	676.89	Calculated Property
Cp,gas	393.85	J/mol×K	757.67	Calculated Property
Cp,gas	412.18	J/mol×K	838.44	Calculated Property
Cp,gas	426.68	J/mol×K	919.22	Calculated Property
Cp,gas	437.39	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-(Methylthio)benzoic acetic anhydride.

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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