Chemical Properties of 1,4-Dithiane (CAS 505-29-3)

InChI

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

InChI Key

LOZWAPSEEHRYPG-UHFFFAOYSA-N

Formula

C4H8S2

SMILES

C1CSCCS1

Molecular Weight¹

120.24

CAS

505-29-3

Other Names

• 1,4-Dithiacyclohexane
• 1,4-Dithiin, tetrahydro-
• 1,4-dithian
• p-Dithiane
• p-Dithiin, tetrahydro-
• para-Dithiane

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_sub : Sublimation pressure (kPa).
• P_vap : Vapor 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°	[63.00; 68.90]	kJ/mol
ΔsubH°	63.00	kJ/mol	NIST
ΔsubH°	68.90	kJ/mol	NIST
ΔvapH°	36.86	kJ/mol	Joback Calculated Property
IE	[8.46; 8.80]	eV
IE	8.80 ± 0.10	eV	NIST
IE	8.50	eV	NIST
IE	8.58	eV	NIST
IE	8.46	eV	NIST
log10WS	-1.16		Crippen Calculated Property
logPoct/wat	1.466		Crippen Calculated Property
McVol	89.060	ml/mol	McGowan Calculated Property
Pc	5281.57	kPa	Joback Calculated Property
Inp	[1018.70; 1094.00]
Inp	1038.00		NIST
Inp	1050.00		NIST
Inp	Outlier 1094.00		NIST
Inp	1019.00		NIST
Inp	1068.00		NIST
Inp	1028.00		NIST
Inp	1067.70		NIST
Inp	1019.00		NIST
Inp	1060.20		NIST
Inp	1018.70		NIST
Inp	1060.20		NIST
Inp	1074.00		NIST
Inp	1022.00		NIST
Inp	1019.00		NIST
Inp	1019.00		NIST
Inp	1074.00		NIST
Inp	1060.20		NIST
Inp	1038.00		NIST
I	[1575.70; 1641.00]
I	1618.00		NIST
I	1641.00		NIST
I	1618.90		NIST
I	1575.70		NIST
I	1576.00		NIST
I	1618.00		NIST
I	1576.00		NIST
I	1575.70		NIST
Tboil	472.70	K	NIST
Tc	657.97	K	Joback Calculated Property
Tfus	384.60 ± 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]
T(K) Ideal gas heat capacity (J/mol×K) 150 160 170 180 190 200 210 500 600
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	129.80	J/mol×K	300.00	NIST
ΔfusH	[21.60; 21.60]	kJ/mol	[384.60; 384.60]
ΔfusH	21.60	kJ/mol	384.60	NIST
ΔfusH	21.60	kJ/mol	384.60	NIST
ΔfusH	21.60	kJ/mol	384.60	NIST
ΔsubH	72.40	kJ/mol	264.50	NIST
ΔvapH	[47.90; 48.70]	kJ/mol	[412.50; 413.00]
ΔvapH	47.90	kJ/mol	412.50	NIST
ΔvapH	48.70	kJ/mol	413.00	NIST
Psub	[1.07; 4.63]	kPa	[355.75; 376.95]
T(K) Sublimation pressure (kPa) 1 1.5 2 2.5 3 3.5 4 4.5 360 365 370 375
Psub	1.07	kPa	355.75	Vapor P...
Psub	1.33	kPa	359.45	Vapor P...
Psub	1.89	kPa	362.35	Vapor P...
Psub	2.65	kPa	367.35	Vapor P...
Psub	3.25	kPa	370.65	Vapor P...
Psub	3.83	kPa	374.05	Vapor P...
Psub	3.91	kPa	374.25	Vapor P...
Psub	4.63	kPa	376.95	Vapor P...
ΔfusS	56.20	J/mol×K	384.60	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[352.18; 512.10]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.01308e+01
Coefficient B			-1.50998e+03
Coefficient C			-1.98778e+02
Temperature range, min.			352.18
Temperature range, max.			512.10
T(K) Vapor pressure (kPa) 0 50 100 150 200 350 400 450 500
Pvap	1.33	kPa	352.18	Calculated Property
Pvap	3.70	kPa	369.95	Calculated Property
Pvap	8.49	kPa	387.72	Calculated Property
Pvap	16.88	kPa	405.49	Calculated Property
Pvap	30.09	kPa	423.26	Calculated Property
Pvap	49.28	kPa	441.02	Calculated Property
Pvap	75.45	kPa	458.79	Calculated Property
Pvap	109.40	kPa	476.56	Calculated Property
Pvap	151.68	kPa	494.33	Calculated Property
Pvap	202.66	kPa	512.10	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Dithiane.

Sources

• Crippen Method
• Crippen Method
• Vapor Pressure of Solid 1,4-Dithiane
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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