Chemical Properties of Benzene, 1-methyl-4-(phenylsulfonyl)- (CAS 640-57-3)

InChI

InChI=1S/C13H12O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12/h2-10H,1H3

InChI Key

YBRXHRWLEFCFEG-UHFFFAOYSA-N

Formula

C13H12O2S

SMILES

Cc1ccc(S(=O)(=O)c2ccccc2)cc1

Molecular Weight¹

232.30

CAS

640-57-3

Other Names

• 4-Methyldiphenyl sulfone
• Phenyl p-tolyl sulfone
• Sulfone, phenyl p-tolyl
• p-(phenylsulphonyl)toluene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5276		Relay (1.0) Calculated Property
ΔfG°	-194.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-140.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.50	kJ/mol	Joback Calculated Property
ΔvapH°	107.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	-4.00		Relay (1.0) Calculated Property
logPoct/wat	2.828		Crippen Calculated Property
McVol	174.600	ml/mol	McGowan Calculated Property
Pc	3611.55	kPa	Joback Calculated Property
Tboil	634.92	K	Relay (1.0) Calculated Property
Tc	876.97	K	Relay (1.0) Calculated Property
Tfus	[395.00; 400.40]	K
Tfus	400.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	395.00 ± 2.00	K	NIST
Tfus	400.40 ± 1.50	K	NIST
Vc	0.619	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.31; 519.15]	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			-2.92000e+01
Coefficient B			1.05511e+00
Coefficient C			-6.13160e-04
Coefficient D			1.06400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.31	J/mol×K	273.00	Calculated Property
Cp,gas	272.04	J/mol×K	353.78	Calculated Property
Cp,gas	322.25	J/mol×K	434.56	Calculated Property
Cp,gas	366.26	J/mol×K	515.33	Calculated Property
Cp,gas	404.42	J/mol×K	596.11	Calculated Property
Cp,gas	437.05	J/mol×K	676.89	Calculated Property
Cp,gas	464.51	J/mol×K	757.67	Calculated Property
Cp,gas	487.12	J/mol×K	838.44	Calculated Property
Cp,gas	505.22	J/mol×K	919.22	Calculated Property
Cp,gas	519.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-methyl-4-(phenylsulfonyl)-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• 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.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.