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

InChI

InChI=1S/C15H13ClO2S/c1-19-14-7-3-5-12(9-14)15(17)18-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3

InChI Key

GHUVWJVYOSAVKS-UHFFFAOYSA-N

Formula

C15H13ClO2S

SMILES

CSc1cccc(C(=O)OCc2cccc(Cl)c2)c1

Molecular Weight¹

292.78

• 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°	34.61	kJ/mol	Joback Calculated Property
logPoct/wat	4.419		Crippen Calculated Property
McVol	210.720	ml/mol	McGowan Calculated Property
Inp	[2442.00; 2442.00]
Inp	2442.00		NIST
Inp	2442.00		NIST
Tboil	637.98	K	Relay (1.0) Calculated Property
Tfus	296.83	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	[536.90; 597.06]	J/mol×K	[770.55; 1025.80]
Cp,gas	536.90	J/mol×K	770.55	Joback Calculated Property
Cp,gas	550.22	J/mol×K	813.09	Joback Calculated Property
Cp,gas	562.16	J/mol×K	855.63	Joback Calculated Property
Cp,gas	572.78	J/mol×K	898.18	Joback Calculated Property
Cp,gas	582.10	J/mol×K	940.72	Joback Calculated Property
Cp,gas	590.18	J/mol×K	983.26	Joback Calculated Property
Cp,gas	597.06	J/mol×K	1025.80	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-(Methylthio)benzoic acid, 3-chlorobenzyl 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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