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

InChI

InChI=1S/C16H15ClO2S/c1-20-15-9-5-3-7-13(15)16(18)19-11-10-12-6-2-4-8-14(12)17/h2-9H,10-11H2,1H3

InChI Key

YVMDTYCBMMHJBH-UHFFFAOYSA-N

Formula

C16H15ClO2S

SMILES

CSc1ccccc1C(=O)OCCc1ccccc1Cl

Molecular Weight¹

306.81

• 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	-231.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.20	kJ/mol	Joback Calculated Property
ΔvapH°	104.09	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.39		Relay (1.0) Calculated Property
logPoct/wat	4.461		Crippen Calculated Property
McVol	224.810	ml/mol	McGowan Calculated Property
Pc	2189.73	kPa	Joback Calculated Property
Inp	[2511.00; 2511.00]
Inp	2511.00		NIST
Inp	2511.00		NIST
Tboil	651.56	K	Relay (1.0) Calculated Property
Tfus	309.07	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	[590.40; 652.06]	J/mol×K	[793.43; 1043.31]
Cp,gas	590.40	J/mol×K	793.43	Joback Calculated Property
Cp,gas	603.98	J/mol×K	835.08	Joback Calculated Property
Cp,gas	616.17	J/mol×K	876.72	Joback Calculated Property
Cp,gas	627.03	J/mol×K	918.37	Joback Calculated Property
Cp,gas	636.61	J/mol×K	960.01	Joback Calculated Property
Cp,gas	644.93	J/mol×K	1001.66	Joback Calculated Property
Cp,gas	652.06	J/mol×K	1043.31	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-(Methylthio)benzoic acid, 2-chlorophenethyl 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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