Chemical Properties of Acetic 3-(acetylsulfanyl)benzoic anhydride

InChI

InChI=1S/C11H10O4S/c1-7(12)15-11(14)9-4-3-5-10(6-9)16-8(2)13/h3-6H,1-2H3

InChI Key

MHOVADNDAZLWCF-UHFFFAOYSA-N

Formula

C11H10O4S

SMILES

CC(=O)OC(=O)c1cccc(SC(C)=O)c1

Molecular Weight¹

238.26

• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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	-592.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.59	kJ/mol	Joback Calculated Property
ΔvapH°	80.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
logPoct/wat	2.029		Crippen Calculated Property
McVol	169.020	ml/mol	McGowan Calculated Property
Pc	3052.41	kPa	Joback Calculated Property
Inp	[1856.30; 1856.30]
Inp	1856.30		NIST
Inp	1856.30		NIST
Tboil	585.24	K	Relay (1.0) Calculated Property
Tc	787.56	K	Relay (1.0) Calculated Property
Tfus	310.00	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[420.54; 472.38]	J/mol×K	[717.68; 955.88]
Cp,gas	420.54	J/mol×K	717.68	Joback Calculated Property
Cp,gas	431.74	J/mol×K	757.38	Joback Calculated Property
Cp,gas	441.90	J/mol×K	797.08	Joback Calculated Property
Cp,gas	451.04	J/mol×K	836.78	Joback Calculated Property
Cp,gas	459.16	J/mol×K	876.48	Joback Calculated Property
Cp,gas	466.27	J/mol×K	916.18	Joback Calculated Property
Cp,gas	472.38	J/mol×K	955.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Acetic 3-(acetylsulfanyl)benzoic 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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