Chemical Properties of Propanoic acid, 3-phenyl, 2,3-bis-(methylthio), methyl ester

InChI

InChI=1S/C12H16O2S2/c1-14-12(13)11(16-3)10(15-2)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3

InChI Key

QLUIJBCKOAYTBD-UHFFFAOYSA-N

Formula

C12H16O2S2

SMILES

COC(=O)C(SC)C(SC)c1ccccc1

Molecular Weight¹

256.39

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	24.88	kJ/mol	Joback Calculated Property
ΔvapH°	86.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.36	eV	Relay (1.0) Calculated Property
logPoct/wat	2.995		Crippen Calculated Property
McVol	196.320	ml/mol	McGowan Calculated Property
Inp	[1948.00; 1948.00]
Inp	1948.00		NIST
Inp	1948.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[503.07; 574.56]	J/mol×K	[713.61; 961.73]
Cp,gas	503.07	J/mol×K	713.61	Joback Calculated Property
Cp,gas	518.12	J/mol×K	754.96	Joback Calculated Property
Cp,gas	531.89	J/mol×K	796.32	Joback Calculated Property
Cp,gas	544.41	J/mol×K	837.67	Joback Calculated Property
Cp,gas	555.68	J/mol×K	879.03	Joback Calculated Property
Cp,gas	565.73	J/mol×K	920.38	Joback Calculated Property
Cp,gas	574.56	J/mol×K	961.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 3-phenyl, 2,3-bis-(methylthio), methyl 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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