Chemical Properties of 3-(Methylthio)benzoic acid, 2-propylpentyl ester

InChI

InChI=1S/C16H24O2S/c1-4-7-13(8-5-2)12-18-16(17)14-9-6-10-15(11-14)19-3/h6,9-11,13H,4-5,7-8,12H2,1-3H3

InChI Key

FUFKGVXPYICPTF-UHFFFAOYSA-N

Formula

C16H24O2S

SMILES

CCCC(CCC)COC(=O)c1cccc(SC)c1

Molecular Weight¹

280.43

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[326.72; 758.46]	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			1.20650e+01
Coefficient B			1.33095e+00
Coefficient C			-6.79160e-04
Coefficient D			9.46000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	326.72	J/mol×K	273.00	Calculated Property
Cp,gas	402.11	J/mol×K	353.78	Calculated Property
Cp,gas	469.95	J/mol×K	434.56	Calculated Property
Cp,gas	530.53	J/mol×K	515.33	Calculated Property
Cp,gas	584.16	J/mol×K	596.11	Calculated Property
Cp,gas	631.13	J/mol×K	676.89	Calculated Property
Cp,gas	671.75	J/mol×K	757.67	Calculated Property
Cp,gas	706.31	J/mol×K	838.44	Calculated Property
Cp,gas	735.11	J/mol×K	919.22	Calculated Property
Cp,gas	758.46	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-(Methylthio)benzoic acid, 2-propylpentyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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