Chemical Properties of (Phenylthio)acetic acid, tridec-2-ynyl ester

InChI

InChI=1S/C21H30O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22)19-24-20-16-13-12-14-17-20/h12-14,16-17H,2-10,18-19H2,1H3

InChI Key

SULJTZRRVIWJGU-UHFFFAOYSA-N

Formula

C21H30O2S

SMILES

CCCCCCCCCCC#CCOC(=O)CSc1ccccc1

Molecular Weight¹

346.53

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[413.66; 957.79]	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			1.24610e+01
Coefficient B			1.70971e+00
Coefficient C			-9.22860e-04
Coefficient D			1.58480e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	413.66	J/mol×K	273.00	Calculated Property
Cp,gas	508.83	J/mol×K	353.78	Calculated Property
Cp,gas	594.16	J/mol×K	434.56	Calculated Property
Cp,gas	670.14	J/mol×K	515.33	Calculated Property
Cp,gas	737.27	J/mol×K	596.11	Calculated Property
Cp,gas	796.06	J/mol×K	676.89	Calculated Property
Cp,gas	847.01	J/mol×K	757.67	Calculated Property
Cp,gas	890.61	J/mol×K	838.44	Calculated Property
Cp,gas	927.37	J/mol×K	919.22	Calculated Property
Cp,gas	957.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetic acid, tridec-2-ynyl 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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