Chemical Properties of Benzoic acid, 2-(methylthio)-, tert.-butyl ester

InChI

InChI=1S/C12H16O2S/c1-12(2,3)14-11(13)9-7-5-6-8-10(9)15-4/h5-8H,1-4H3

InChI Key

VYARXAMJCOZNEA-UHFFFAOYSA-N

Formula

C12H16O2S

SMILES

CSc1ccccc1C(=O)OC(C)(C)C

Molecular Weight¹

224.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	21.57	kJ/mol	Joback Calculated Property
ΔvapH°	74.71	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.364		Crippen Calculated Property
McVol	179.970	ml/mol	McGowan Calculated Property
Inp	[1670.00; 1670.00]
Inp	1670.00		NIST
Inp	1670.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[240.72; 553.02]	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			-7.09000e+00
Coefficient B			1.07087e+00
Coefficient C			-6.30160e-04
Coefficient D			1.19400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	240.72	J/mol×K	273.00	Calculated Property
Cp,gas	298.18	J/mol×K	353.78	Calculated Property
Cp,gas	349.06	J/mol×K	434.56	Calculated Property
Cp,gas	393.76	J/mol×K	515.33	Calculated Property
Cp,gas	432.63	J/mol×K	596.11	Calculated Property
Cp,gas	466.07	J/mol×K	676.89	Calculated Property
Cp,gas	494.46	J/mol×K	757.67	Calculated Property
Cp,gas	518.16	J/mol×K	838.44	Calculated Property
Cp,gas	537.55	J/mol×K	919.22	Calculated Property
Cp,gas	553.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-(methylthio)-, tert.-butyl ester.

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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