Chemical Properties of Benzene, [(methylsulfonyl)methyl]- (CAS 3112-90-1)

InChI

InChI=1S/C8H10O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChI Key

BEARMXYKACECDH-UHFFFAOYSA-N

Formula

C8H10O2S

SMILES

CS(=O)(=O)Cc1ccccc1

Molecular Weight¹

170.23

CAS

3112-90-1

Other Names

• Benzyl methyl sulfone
• Methyl benzyl sulfone
• Sulfone, benzyl methyl
• «alpha»-(methylsulphonyl)toluene
• «alpha»-(methylsulphonyl)toluene

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• 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).
• P_vap : Vapor 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
ΔcH°solid	-4808.30 ± 3.00	kJ/mol	NIST
ΔfG°	-339.65	kJ/mol	Joback Calculated Property
ΔfH°gas	[-285.00; -272.00]	kJ/mol
ΔfH°gas	-272.00 ± 4.00	kJ/mol	NIST
ΔfH°gas	-285.00 ± 4.20	kJ/mol	NIST
ΔfH°solid	[-374.00; -371.00]	kJ/mol
ΔfH°solid	-371.00 ± 2.00	kJ/mol	NIST
ΔfH°solid	-374.00 ± 1.00	kJ/mol	NIST
ΔfusH°	21.89	kJ/mol	Joback Calculated Property
ΔsubH°	99.00 ± 3.00	kJ/mol	NIST
ΔvapH°	54.31	kJ/mol	Joback Calculated Property
log10WS	-1.60		Crippen Calculated Property
logPoct/wat	1.231		Crippen Calculated Property
McVol	127.910	ml/mol	McGowan Calculated Property
Pc	4444.44	kPa	Joback Calculated Property
Tboil	456.90	K	Joback Calculated Property
Tc	660.54	K	Joback Calculated Property
Tfus	[400.50; 400.50]	K
Tfus	400.50 ± 0.60	K	NIST
Tfus	400.50 ± 0.50	K	NIST
Vc	0.501	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[248.95; 318.41]	J/mol×K	[456.90; 660.54]
Cp,gas	248.95	J/mol×K	456.90	Joback Calculated Property
Cp,gas	262.27	J/mol×K	490.84	Joback Calculated Property
Cp,gas	274.88	J/mol×K	524.78	Joback Calculated Property
Cp,gas	286.79	J/mol×K	558.72	Joback Calculated Property
Cp,gas	298.00	J/mol×K	592.66	Joback Calculated Property
Cp,gas	308.54	J/mol×K	626.60	Joback Calculated Property
Cp,gas	318.41	J/mol×K	660.54	Joback Calculated Property
ΔfusH	[25.52; 25.52]	kJ/mol	[400.50; 400.50]
ΔfusH	25.52	kJ/mol	400.50	NIST
ΔfusH	25.52	kJ/mol	400.50	NIST
ΔvapH	64.90	kJ/mol	492.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[454.69; 642.64]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.74651e+01
Coefficient B			-7.81037e+03
Temperature range, min.			454.69
Temperature range, max.			642.64
Pvap	1.33	kPa	454.69	Calculated Property
Pvap	2.84	kPa	475.57	Calculated Property
Pvap	5.66	kPa	496.46	Calculated Property
Pvap	10.68	kPa	517.34	Calculated Property
Pvap	19.18	kPa	538.22	Calculated Property
Pvap	32.97	kPa	559.11	Calculated Property
Pvap	54.53	kPa	579.99	Calculated Property
Pvap	87.07	kPa	600.87	Calculated Property
Pvap	134.74	kPa	621.76	Calculated Property
Pvap	202.66	kPa	642.64	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, [(methylsulfonyl)methyl]-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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