Chemical Properties of Benzoic acid, 3-(methylthio)-, neopentyl ester

InChI

InChI=1S/C13H18O2S/c1-13(2,3)9-15-12(14)10-6-5-7-11(8-10)16-4/h5-8H,9H2,1-4H3

InChI Key

DZYDUOFPBZXUCO-UHFFFAOYSA-N

Formula

C13H18O2S

SMILES

CSc1cccc(C(=O)OCC(C)(C)C)c1

Molecular Weight¹

238.35

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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.
• 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
ΔfusH°	24.16	kJ/mol	Joback Calculated Property
logPoct/wat	3.611		Crippen Calculated Property
McVol	194.060	ml/mol	McGowan Calculated Property
Inp	[1797.00; 1797.00]
Inp	1797.00		NIST
Inp	1797.00		NIST
Tboil	586.46	K	Relay (1.0) Calculated Property
Tfus	324.50	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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	[261.94; 604.61]	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			-7.99900e+00
Coefficient B			1.16587e+00
Coefficient C			-6.84560e-04
Coefficient D			1.31300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.94	J/mol×K	273.00	Calculated Property
Cp,gas	324.59	J/mol×K	353.78	Calculated Property
Cp,gas	380.14	J/mol×K	434.56	Calculated Property
Cp,gas	428.98	J/mol×K	515.33	Calculated Property
Cp,gas	471.54	J/mol×K	596.11	Calculated Property
Cp,gas	508.24	J/mol×K	676.89	Calculated Property
Cp,gas	539.47	J/mol×K	757.67	Calculated Property
Cp,gas	565.67	J/mol×K	838.44	Calculated Property
Cp,gas	587.24	J/mol×K	919.22	Calculated Property
Cp,gas	604.61	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-(methylthio)-, neopentyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.