Chemical Properties of Phenyl propargyl sulfide (CAS 5651-88-7)

InChI

InChI=1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2

InChI Key

HXKVNRKJSSHQQY-UHFFFAOYSA-N

Formula

C9H8S

SMILES

C#CCSc1ccccc1

Molecular Weight¹

148.22

CAS

5651-88-7

Other Names

• Phenyl propargyl sulphide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[148.47; 334.03]	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			-5.81900e+00
Coefficient B			6.80390e-01
Coefficient C			-4.52730e-04
Coefficient D			1.12190e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	148.47	J/mol×K	273.00	Calculated Property
Cp,gas	183.19	J/mol×K	353.78	Calculated Property
Cp,gas	213.56	J/mol×K	434.56	Calculated Property
Cp,gas	239.93	J/mol×K	515.33	Calculated Property
Cp,gas	262.66	J/mol×K	596.11	Calculated Property
Cp,gas	282.09	J/mol×K	676.89	Calculated Property
Cp,gas	298.59	J/mol×K	757.67	Calculated Property
Cp,gas	312.51	J/mol×K	838.44	Calculated Property
Cp,gas	324.21	J/mol×K	919.22	Calculated Property
Cp,gas	334.03	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phenyl propargyl sulfide.

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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