Chemical Properties of Phenylthioacetic acid, 4-cyanophenyl ester

InChI

InChI=1S/C15H11NO2S/c16-10-12-6-8-13(9-7-12)18-15(17)11-19-14-4-2-1-3-5-14/h1-9H,11H2

InChI Key

DQJSGKNXEASBDL-UHFFFAOYSA-N

Formula

C15H11NO2S

SMILES

N#Cc1ccc(OC(=O)CSc2ccccc2)cc1

Molecular Weight¹

269.32

• 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.
• T_boil : Normal Boiling Point 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°	32.30	kJ/mol	Joback Calculated Property
logPoct/wat	3.256		Crippen Calculated Property
McVol	199.860	ml/mol	McGowan Calculated Property
Inp	[2275.00; 2275.00]
Inp	2275.00		NIST
Inp	2275.00		NIST
Tboil	666.89	K	Relay (1.0) Calculated Property
Tfus	373.57	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[249.94; 564.28]	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			-2.24900e+00
Coefficient B			1.08589e+00
Coefficient C			-6.21760e-04
Coefficient D			1.02400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.94	J/mol×K	273.00	Calculated Property
Cp,gas	308.63	J/mol×K	353.78	Calculated Property
Cp,gas	360.62	J/mol×K	434.56	Calculated Property
Cp,gas	406.24	J/mol×K	515.33	Calculated Property
Cp,gas	445.81	J/mol×K	596.11	Calculated Property
Cp,gas	479.66	J/mol×K	676.89	Calculated Property
Cp,gas	508.11	J/mol×K	757.67	Calculated Property
Cp,gas	531.48	J/mol×K	838.44	Calculated Property
Cp,gas	550.09	J/mol×K	919.22	Calculated Property
Cp,gas	564.28	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phenylthioacetic acid, 4-cyanophenyl 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.
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