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

254.37

• 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).
• 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
ΔfG°	-38.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-266.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.95	kJ/mol	Joback Calculated Property
ΔvapH°	85.68	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	-2.93		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	801.23	K	Relay (1.0) Calculated Property
Tfus	315.36	K	Relay (1.0) Calculated Property
Vc	0.643	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[487.72; 547.92]	J/mol×K	[750.92; 999.06]
Cp,gas	487.72	J/mol×K	750.92	Joback Calculated Property
Cp,gas	500.54	J/mol×K	792.28	Joback Calculated Property
Cp,gas	512.21	J/mol×K	833.63	Joback Calculated Property
Cp,gas	522.76	J/mol×K	874.99	Joback Calculated Property
Cp,gas	532.21	J/mol×K	916.35	Joback Calculated Property
Cp,gas	540.59	J/mol×K	957.70	Joback Calculated Property
Cp,gas	547.92	J/mol×K	999.06	Joback 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

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