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

InChI

InChI=1S/C15H13BrO2S/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

BCIQRQOVGVBAHB-UHFFFAOYSA-N

Formula

C15H13BrO2S

SMILES

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

Molecular Weight¹

337.24

• 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°	35.69	kJ/mol	Joback Calculated Property
logPoct/wat	4.528		Crippen Calculated Property
McVol	215.980	ml/mol	McGowan Calculated Property
Inp	[2553.00; 2553.00]
Inp	2553.00		NIST
Inp	2553.00		NIST
Tboil	651.38	K	Relay (1.0) Calculated Property
Tfus	309.19	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, 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	[546.68; 603.19]	J/mol×K	[799.28; 1062.03]
Cp,gas	546.68	J/mol×K	799.28	Joback Calculated Property
Cp,gas	559.34	J/mol×K	843.07	Joback Calculated Property
Cp,gas	570.63	J/mol×K	886.86	Joback Calculated Property
Cp,gas	580.59	J/mol×K	930.66	Joback Calculated Property
Cp,gas	589.31	J/mol×K	974.45	Joback Calculated Property
Cp,gas	596.82	J/mol×K	1018.24	Joback Calculated Property
Cp,gas	603.19	J/mol×K	1062.03	Joback Calculated Property

Similar Compounds

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