Chemical Properties of Phthalic acid, ethyl 2-(methylthio)phenyl ester

InChI

InChI=1S/C17H16O4S/c1-3-20-16(18)12-8-4-5-9-13(12)17(19)21-14-10-6-7-11-15(14)22-2/h4-11H,3H2,1-2H3

InChI Key

XJYXXBRNDRZRDD-UHFFFAOYSA-N

Formula

C17H16O4S

SMILES

CCOC(=O)c1ccccc1C(=O)Oc1ccccc1SC

Molecular Weight¹

316.37

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7645		Relay (1.0) Calculated Property
ΔfH°gas	-508.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.96	kJ/mol	Joback Calculated Property
ΔvapH°	101.86	kJ/mol	Relay (1.0) Calculated Property
IE	8.00	eV	Relay (1.0) Calculated Property
log10WS	-4.48		Relay (1.0) Calculated Property
logPoct/wat	3.804		Crippen Calculated Property
McVol	234.100	ml/mol	McGowan Calculated Property
Pc	2083.12	kPa	Joback Calculated Property
Inp	[2575.00; 2575.00]
Inp	2575.00		NIST
Inp	2575.00		NIST
Tboil	652.20	K	Relay (1.0) Calculated Property
Tc	902.92	K	Relay (1.0) Calculated Property
Tfus	315.82	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[654.86; 707.50]	J/mol×K	[837.10; 1080.15]
Cp,gas	654.86	J/mol×K	837.10	Joback Calculated Property
Cp,gas	667.40	J/mol×K	877.61	Joback Calculated Property
Cp,gas	678.40	J/mol×K	918.12	Joback Calculated Property
Cp,gas	687.89	J/mol×K	958.62	Joback Calculated Property
Cp,gas	695.90	J/mol×K	999.13	Joback Calculated Property
Cp,gas	702.42	J/mol×K	1039.64	Joback Calculated Property
Cp,gas	707.50	J/mol×K	1080.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, ethyl 2-(methylthio)phenyl 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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