Chemical Properties of Benzoic acid, 3-(2-methylbutyl)thio-, 2-methylbutyl ester

InChI

InChI=1S/C17H26O2S/c1-5-13(3)11-19-17(18)15-8-7-9-16(10-15)20-12-14(4)6-2/h7-10,13-14H,5-6,11-12H2,1-4H3

InChI Key

XQMMKXOIOWQZIN-UHFFFAOYSA-N

Formula

C17H26O2S

SMILES

CCC(C)COC(=O)c1cccc(SCC(C)CC)c1

Molecular Weight¹

294.45

• 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°	34.89	kJ/mol	Joback Calculated Property
logPoct/wat	5.028		Crippen Calculated Property
McVol	250.420	ml/mol	McGowan Calculated Property
Inp	[2166.00; 2166.00]
Inp	2166.00		NIST
Inp	2166.00		NIST
Tboil	633.69	K	Relay (1.0) Calculated Property
Tfus	243.04	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[711.81; 798.53]	J/mol×K	[746.34; 958.97]
Cp,gas	711.81	J/mol×K	746.34	Joback Calculated Property
Cp,gas	729.24	J/mol×K	781.78	Joback Calculated Property
Cp,gas	745.43	J/mol×K	817.22	Joback Calculated Property
Cp,gas	760.43	J/mol×K	852.65	Joback Calculated Property
Cp,gas	774.27	J/mol×K	888.09	Joback Calculated Property
Cp,gas	786.96	J/mol×K	923.53	Joback Calculated Property
Cp,gas	798.53	J/mol×K	958.97	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-(2-methylbutyl)thio-, 2-methylbutyl 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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