Chemical Properties of (Phenylthio)acetic acid, undec-2-enyl ester

InChI

InChI=1S/C19H28O2S/c1-2-3-4-5-6-7-8-9-13-16-21-19(20)17-22-18-14-11-10-12-15-18/h9-15H,2-8,16-17H2,1H3/b13-9+

InChI Key

VGHZOGOKLCZGIS-UKTHLTGXSA-N

Formula

C19H28O2S

SMILES

CCCCCCCCC=CCOC(=O)CSc1ccccc1

Molecular Weight¹

320.49

• 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).
• 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_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
ΔfusH°	47.71	kJ/mol	Joback Calculated Property
ΔvapH°	100.87	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	5.629		Crippen Calculated Property
McVol	274.300	ml/mol	McGowan Calculated Property
Inp	[2393.00; 2393.00]
Inp	2393.00		NIST
Inp	2393.00		NIST
Tboil	643.53	K	Relay (1.0) Calculated Property
Tc	840.81	K	Relay (1.0) Calculated Property
Tfus	285.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation 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	[800.62; 885.18]	J/mol×K	[792.16; 1000.08]
Cp,gas	800.62	J/mol×K	792.16	Joback Calculated Property
Cp,gas	817.46	J/mol×K	826.81	Joback Calculated Property
Cp,gas	833.14	J/mol×K	861.47	Joback Calculated Property
Cp,gas	847.70	J/mol×K	896.12	Joback Calculated Property
Cp,gas	861.19	J/mol×K	930.78	Joback Calculated Property
Cp,gas	873.66	J/mol×K	965.43	Joback Calculated Property
Cp,gas	885.18	J/mol×K	1000.08	Joback Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetic acid, undec-2-enyl 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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