Chemical Properties of Benzoic acid, 2-(isopropylthio)-

InChI

InChI=1S/C10H12O2S/c1-7(2)12-10(11)8-5-3-4-6-9(8)13/h3-7,13H,1-2H3

InChI Key

KIFAIZBEBNZNBY-UHFFFAOYSA-N

Formula

C10H12O2S

SMILES

CC(C)OC(=O)c1ccccc1S

Molecular Weight¹

196.27

• 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	-334.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.20	kJ/mol	Joback Calculated Property
IE	8.33	eV	Relay (1.0) Calculated Property
log10WS	-3.42		Relay (1.0) Calculated Property
logPoct/wat	2.540		Crippen Calculated Property
McVol	151.790	ml/mol	McGowan Calculated Property
Pc	3138.51	kPa	Joback Calculated Property
Inp	[1686.00; 1686.00]
Inp	1686.00		NIST
Inp	1686.00		NIST
Tboil	526.59	K	Relay (1.0) Calculated Property
Tfus	284.08	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	[344.77; 414.83]	J/mol×K	[580.70; 816.75]
Cp,gas	344.77	J/mol×K	580.70	Joback Calculated Property
Cp,gas	358.78	J/mol×K	620.04	Joback Calculated Property
Cp,gas	371.83	J/mol×K	659.38	Joback Calculated Property
Cp,gas	383.94	J/mol×K	698.73	Joback Calculated Property
Cp,gas	395.13	J/mol×K	738.07	Joback Calculated Property
Cp,gas	405.42	J/mol×K	777.41	Joback Calculated Property
Cp,gas	414.83	J/mol×K	816.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-(isopropylthio)-.

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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