Chemical Properties of Benzoic acid, 4-(2-methylpropyl)thio-, 2-methylpropyl ester

InChI

InChI=1S/C15H22O2S/c1-11(2)9-17-15(16)13-5-7-14(8-6-13)18-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3

InChI Key

SSTYCETYIPHOIX-UHFFFAOYSA-N

Formula

C15H22O2S

SMILES

CC(C)COC(=O)c1ccc(SCC(C)C)cc1

Molecular Weight¹

266.40

• 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).
• 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°	29.71	kJ/mol	Joback Calculated Property
log10WS	-5.30		Relay (1.0) Calculated Property
logPoct/wat	4.247		Crippen Calculated Property
McVol	222.240	ml/mol	McGowan Calculated Property
Inp	[2022.00; 2022.00]
Inp	2022.00		NIST
Inp	2022.00		NIST
Tboil	615.17	K	Relay (1.0) Calculated Property
Tfus	295.19	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 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	[305.19; 707.40]	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			1.12920e+01
Coefficient B			1.24187e+00
Coefficient C			-6.27960e-04
Coefficient D			8.22000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.19	J/mol×K	273.00	Calculated Property
Cp,gas	375.68	J/mol×K	353.78	Calculated Property
Cp,gas	439.12	J/mol×K	434.56	Calculated Property
Cp,gas	495.75	J/mol×K	515.33	Calculated Property
Cp,gas	545.85	J/mol×K	596.11	Calculated Property
Cp,gas	589.68	J/mol×K	676.89	Calculated Property
Cp,gas	627.48	J/mol×K	757.67	Calculated Property
Cp,gas	659.53	J/mol×K	838.44	Calculated Property
Cp,gas	686.09	J/mol×K	919.22	Calculated Property
Cp,gas	707.40	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-(2-methylpropyl)thio-, 2-methylpropyl 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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