Chemical Properties of (Phenylthio)acetic acid, dodec-9-ynyl ester

InChI

InChI=1S/C20H28O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21)18-23-19-15-12-11-13-16-19/h11-13,15-16H,2,5-10,14,17-18H2,1H3

InChI Key

BMBCZUYMRAIGMT-UHFFFAOYSA-N

Formula

C20H28O2S

SMILES

CCC#CCCCCCCCCOC(=O)CSc1ccccc1

Molecular Weight¹

332.50

• 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	[392.44; 906.20]	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			1.33700e+01
Coefficient B			1.61471e+00
Coefficient C			-8.68460e-04
Coefficient D			1.46580e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	392.44	J/mol×K	273.00	Calculated Property
Cp,gas	482.41	J/mol×K	353.78	Calculated Property
Cp,gas	563.08	J/mol×K	434.56	Calculated Property
Cp,gas	634.91	J/mol×K	515.33	Calculated Property
Cp,gas	698.36	J/mol×K	596.11	Calculated Property
Cp,gas	753.90	J/mol×K	676.89	Calculated Property
Cp,gas	801.99	J/mol×K	757.67	Calculated Property
Cp,gas	843.09	J/mol×K	838.44	Calculated Property
Cp,gas	877.68	J/mol×K	919.22	Calculated Property
Cp,gas	906.20	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetic acid, dodec-9-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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.