Chemical Properties of 2-(Methylthio)benzoic acid, 3-iodobenzyl ester

InChI

InChI=1S/C15H13IO2S/c1-19-14-8-3-2-7-13(14)15(17)18-10-11-5-4-6-12(16)9-11/h2-9H,10H2,1H3

InChI Key

YPNHDJSSNSEBNA-UHFFFAOYSA-N

Formula

C15H13IO2S

SMILES

CSc1ccccc1C(=O)OCc1cccc(I)c1

Molecular Weight¹

384.23

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	34.81	kJ/mol	Joback Calculated Property
log10WS	-5.65		Relay (1.0) Calculated Property
logPoct/wat	4.370		Crippen Calculated Property
McVol	224.300	ml/mol	McGowan Calculated Property
Inp	[2660.00; 2660.00]
Inp	2660.00		NIST
Inp	2660.00		NIST
Tfus	313.45	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[268.19; 593.93]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.74100e+00
Coefficient B			1.13061e+00
Coefficient C			-6.67120e-04
Coefficient D			1.23700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	268.19	J/mol×K	273.00	Calculated Property
Cp,gas	328.71	J/mol×K	353.78	Calculated Property
Cp,gas	382.23	J/mol×K	434.56	Calculated Property
Cp,gas	429.15	J/mol×K	515.33	Calculated Property
Cp,gas	469.85	J/mol×K	596.11	Calculated Property
Cp,gas	504.74	J/mol×K	676.89	Calculated Property
Cp,gas	534.20	J/mol×K	757.67	Calculated Property
Cp,gas	558.63	J/mol×K	838.44	Calculated Property
Cp,gas	578.41	J/mol×K	919.22	Calculated Property
Cp,gas	593.93	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-(Methylthio)benzoic acid, 3-iodobenzyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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