Chemical Properties of Phenyl propargyl sulfone (CAS 2525-40-8)

InChI

InChI=1S/C9H8O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2

InChI Key

XRZMPJGMAIXQRM-UHFFFAOYSA-N

Formula

C9H8O2S

SMILES

C#CCS(=O)(=O)c1ccccc1

Molecular Weight¹

180.22

CAS

2525-40-8

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[173.98; 376.67]	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			7.82100e+00
Coefficient B			7.19590e-01
Coefficient C			-4.27330e-04
Coefficient D			7.65900e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	173.98	J/mol×K	273.00	Calculated Property
Cp,gas	212.30	J/mol×K	353.78	Calculated Property
Cp,gas	246.11	J/mol×K	434.56	Calculated Property
Cp,gas	275.65	J/mol×K	515.33	Calculated Property
Cp,gas	301.15	J/mol×K	596.11	Calculated Property
Cp,gas	322.86	J/mol×K	676.89	Calculated Property
Cp,gas	341.03	J/mol×K	757.67	Calculated Property
Cp,gas	355.89	J/mol×K	838.44	Calculated Property
Cp,gas	367.69	J/mol×K	919.22	Calculated Property
Cp,gas	376.67	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phenyl propargyl sulfone.

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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