Chemical Properties of 1,3-Dithiane (CAS 505-23-7)

InChI

InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2

InChI Key

WQADWIOXOXRPLN-UHFFFAOYSA-N

Formula

C4H8S2

SMILES

C1CSCSC1

Molecular Weight¹

120.24

CAS

505-23-7

Other Names

• m-Dithiane
• 1,3-Dithiacyclohexane
• Dithiane-1,3

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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
ΔfG°	94.68	kJ/mol	Joback Calculated Property
ΔfH°gas	39.29	kJ/mol	Joback Calculated Property
ΔfusH°	4.19	kJ/mol	Joback Calculated Property
ΔsubH°	[52.30; 69.90]	kJ/mol
ΔsubH°	62.90 ± 0.70	kJ/mol	NIST
ΔsubH°	69.90 ± 0.40	kJ/mol	NIST
ΔsubH°	52.30 ± 0.80	kJ/mol	NIST
ΔvapH°	36.86	kJ/mol	Joback Calculated Property
IE	[8.33; 8.54]	eV
IE	8.33	eV	NIST
IE	8.54	eV	NIST
IE	8.33	eV	NIST
log10WS	-1.65		Crippen Calculated Property
logPoct/wat	1.814		Crippen Calculated Property
McVol	89.060	ml/mol	McGowan Calculated Property
Pc	5281.57	kPa	Joback Calculated Property
Inp	[1027.00; 1031.00]
Inp	1027.00		NIST
Inp	1031.00		NIST
Inp	1027.00		NIST
I	[1296.00; 1296.00]
I	1296.00		NIST
I	1296.00		NIST
Tboil	410.80	K	Joback Calculated Property
Tc	657.97	K	Joback Calculated Property
Tfus	327.20 ± 0.20	K	NIST
Vc	0.285	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[146.23; 207.62]	J/mol×K	[410.80; 657.97]
Cp,gas	146.23	J/mol×K	410.80	Joback Calculated Property
Cp,gas	158.39	J/mol×K	451.99	Joback Calculated Property
Cp,gas	169.74	J/mol×K	493.19	Joback Calculated Property
Cp,gas	180.29	J/mol×K	534.38	Joback Calculated Property
Cp,gas	190.10	J/mol×K	575.58	Joback Calculated Property
Cp,gas	199.20	J/mol×K	616.77	Joback Calculated Property
Cp,gas	207.62	J/mol×K	657.97	Joback Calculated Property
Cp,solid	113.90	J/mol×K	300.00	NIST
ΔfusH	[0.80; 14.40]	kJ/mol	[316.40; 327.20]
ΔfusH	0.80	kJ/mol	316.40	NIST
ΔfusH	14.40	kJ/mol	327.20	NIST
ΔfusH	14.40	kJ/mol	327.20	NIST
ΔsubH	72.60	kJ/mol	260.50	NIST
ΔfusS	[2.53; 44.01]	J/mol×K	[316.40; 327.20]
ΔfusS	2.53	J/mol×K	316.40	NIST
ΔfusS	44.01	J/mol×K	327.20	NIST

Similar Compounds

Find more compounds similar to 1,3-Dithiane.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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