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

InChI

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

InChI Key

DGVNKUKXMRWPMP-UHFFFAOYSA-N

Formula

C15H22O2S

SMILES

CC(C)COC(=O)c1ccccc1SCC(C)C

Molecular Weight¹

266.40

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

Property	Value	Unit	Source
ΔfH°gas	-423.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.71	kJ/mol	Joback Calculated Property
ΔvapH°	81.71	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.14		Relay (1.0) Calculated Property
logPoct/wat	4.247		Crippen Calculated Property
McVol	222.240	ml/mol	McGowan Calculated Property
Pc	1883.80	kPa	Joback Calculated Property
Inp	[1911.00; 1911.00]
Inp	1911.00		NIST
Inp	1911.00		NIST
Tboil	603.71	K	Relay (1.0) Calculated Property
Tfus	257.32	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[601.38; 686.14]	J/mol×K	[700.58; 919.39]
Cp,gas	601.38	J/mol×K	700.58	Joback Calculated Property
Cp,gas	618.39	J/mol×K	737.05	Joback Calculated Property
Cp,gas	634.22	J/mol×K	773.52	Joback Calculated Property
Cp,gas	648.88	J/mol×K	809.99	Joback Calculated Property
Cp,gas	662.41	J/mol×K	846.45	Joback Calculated Property
Cp,gas	674.82	J/mol×K	882.92	Joback Calculated Property
Cp,gas	686.14	J/mol×K	919.39	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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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