Chemical Properties of 1,3-Benzenedimethanethiol, S,S'-diacetyl-

InChI

InChI=1S/C12H14O2S2/c1-9(13)15-7-11-4-3-5-12(6-11)8-16-10(2)14/h3-6H,7-8H2,1-2H3

InChI Key

CHZGFXFUJVVNRX-UHFFFAOYSA-N

Formula

C12H14O2S2

SMILES

CC(=O)SCc1cccc(CSC(C)=O)c1

Molecular Weight¹

254.38

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• 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	0.5229		Relay (1.0) Calculated Property
ΔfH°gas	-266.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.95	kJ/mol	Joback Calculated Property
ΔvapH°	86.19	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
logPoct/wat	3.246		Crippen Calculated Property
McVol	192.020	ml/mol	McGowan Calculated Property
Pc	2787.66	kPa	Joback Calculated Property
Inp	[2055.80; 2055.80]
Inp	2055.80		NIST
Inp	2055.80		NIST
Tboil	580.40	K	Relay (1.0) Calculated Property
Tc	802.38	K	Relay (1.0) Calculated Property
Tfus	312.76	K	Relay (1.0) Calculated Property
Vc	0.644	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[248.20; 548.07]	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			2.62920e+01
Coefficient B			9.38220e-01
Coefficient C			-4.75360e-04
Coefficient D			5.89200e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	248.20	J/mol×K	273.00	Calculated Property
Cp,gas	301.33	J/mol×K	353.78	Calculated Property
Cp,gas	349.07	J/mol×K	434.56	Calculated Property
Cp,gas	391.61	J/mol×K	515.33	Calculated Property
Cp,gas	429.14	J/mol×K	596.11	Calculated Property
Cp,gas	461.84	J/mol×K	676.89	Calculated Property
Cp,gas	489.89	J/mol×K	757.67	Calculated Property
Cp,gas	513.49	J/mol×K	838.44	Calculated Property
Cp,gas	532.82	J/mol×K	919.22	Calculated Property
Cp,gas	548.07	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Benzenedimethanethiol, S,S'-diacetyl-.

Sources

• 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.
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