Chemical Properties of 1,2-Bis(ethylthio)ethane (CAS 5395-75-5)

InChI

InChI=1S/C6H14S2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3

InChI Key

DCXDVGKTBDNYRX-UHFFFAOYSA-N

Formula

C6H14S2

SMILES

CCSCCSCC

Molecular Weight¹

150.31

CAS

5395-75-5

Other Names

• 3,6-Dithiaoctane
• Dimethylenebis[ethyl sulfide]
• Ethane, 1,2-bis(ethylthio)-
• Ethyl 2-(ethylthio)ethyl sulfide

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• P_vap : Vapor 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-5423.37 ± 0.91	kJ/mol	NIST
ΔfH°gas	-83.00 ± 1.50	kJ/mol	NIST
ΔfH°liquid	-142.50 ± 1.50	kJ/mol	NIST
ΔfusH°	19.56	kJ/mol	Joback Calculated Property
ΔvapH°	[50.80; 59.50]	kJ/mol
ΔvapH°	59.50	kJ/mol	NIST
ΔvapH°	59.50 ± 0.25	kJ/mol	NIST
ΔvapH°	59.50	kJ/mol	NIST
ΔvapH°	Outlier 50.80 ± 0.20	kJ/mol	NIST
ΔvapH°	59.50 ± 0.10	kJ/mol	NIST
IE	8.59	eV	Relay (1.0) Calculated Property
log10WS	-2.38		Relay (1.0) Calculated Property
logPoct/wat	2.493		Crippen Calculated Property
McVol	128.100	ml/mol	McGowan Calculated Property
Pc	3228.31	kPa	Joback Calculated Property
Inp	[1180.00; 1180.00]
Inp	1180.00		NIST
Inp	1180.00		NIST
Tboil	478.22	K	Relay (1.0) Calculated Property
Tc	670.77	K	Relay (1.0) Calculated Property
Tfus	453.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[173.77; 382.05]	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			3.66340e+01
Coefficient B			5.62620e-01
Coefficient C			-2.22200e-04
Coefficient D			5.00000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	173.77	J/mol×K	273.00	Calculated Property
Cp,gas	208.09	J/mol×K	353.78	Calculated Property
Cp,gas	239.57	J/mol×K	434.56	Calculated Property
Cp,gas	268.25	J/mol×K	515.33	Calculated Property
Cp,gas	294.12	J/mol×K	596.11	Calculated Property
Cp,gas	317.21	J/mol×K	676.89	Calculated Property
Cp,gas	337.53	J/mol×K	757.67	Calculated Property
Cp,gas	355.10	J/mol×K	838.44	Calculated Property
Cp,gas	369.94	J/mol×K	919.22	Calculated Property
Cp,gas	382.05	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[358.49; 490.10]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.60411e+01
Coefficient B			-4.42805e+03
Coefficient C			-7.74120e+01
Temperature range, min.			358.49
Temperature range, max.			490.10
Pvap	1.33	kPa	358.49	Calculated Property
Pvap	2.90	kPa	373.11	Calculated Property
Pvap	5.88	kPa	387.74	Calculated Property
Pvap	11.18	kPa	402.36	Calculated Property
Pvap	20.11	kPa	416.98	Calculated Property
Pvap	34.45	kPa	431.61	Calculated Property
Pvap	56.55	kPa	446.23	Calculated Property
Pvap	89.39	kPa	460.85	Calculated Property
Pvap	136.62	kPa	475.48	Calculated Property
Pvap	202.63	kPa	490.10	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Bis(ethylthio)ethane.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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