Chemical Properties of Hexane, 1,1'-thiobis- (CAS 6294-31-1)

InChI

InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3

InChI Key

LHNRHYOMDUJLLM-UHFFFAOYSA-N

Formula

C12H26S

SMILES

CCCCCCSCCCCCC

Molecular Weight¹

202.40

CAS

6294-31-1

Other Names

• 7-Thiatridecane
• Di-n-hexyl sulfide
• Dihexyl sulfide
• Hexyl sulfide
• Normal-hexyl sulfide
• dihexyl sulphide
• n-Hexyl sulfide

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• 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.
• I : 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
ΔfG°	83.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-249.14	kJ/mol	Joback Calculated Property
ΔfusH°	30.97	kJ/mol	Joback Calculated Property
ΔvapH°	49.12	kJ/mol	Joback Calculated Property
log10WS	-4.73		Crippen Calculated Property
logPoct/wat	4.880		Crippen Calculated Property
McVol	196.290	ml/mol	McGowan Calculated Property
Pc	1806.16	kPa	Joback Calculated Property
Inp	[1457.00; 1499.00]
Inp	1473.00		NIST
Inp	1468.00		NIST
Inp	1473.00		NIST
Inp	1473.00		NIST
Inp	Outlier 1499.00		NIST
Inp	1457.00		NIST
Inp	1473.00		NIST
Inp	1472.00		NIST
Inp	1473.00		NIST
Inp	1473.00		NIST
Inp	1473.00		NIST
I	[1667.00; 1678.00]
I	1667.00		NIST
I	1678.00		NIST
I	1667.00		NIST
Tboil	503.20	K	NIST
Tc	721.16	K	Joback Calculated Property
Tfus	259.40	K	Joback Calculated Property
Vc	0.761	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[472.53; 565.21]	J/mol×K	[542.74; 721.16]
Cp,gas	472.53	J/mol×K	542.74	Joback Calculated Property
Cp,gas	489.74	J/mol×K	572.48	Joback Calculated Property
Cp,gas	506.22	J/mol×K	602.21	Joback Calculated Property
Cp,gas	521.99	J/mol×K	631.95	Joback Calculated Property
Cp,gas	537.07	J/mol×K	661.69	Joback Calculated Property
Cp,gas	551.47	J/mol×K	691.42	Joback Calculated Property
Cp,gas	565.21	J/mol×K	721.16	Joback Calculated Property
ΔvapH	72.40	kJ/mol	373.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[378.52; 533.55]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49517e+01
Coefficient B			-4.36250e+03
Coefficient C			-8.10260e+01
Temperature range, min.			378.52
Temperature range, max.			533.55
Pvap	1.33	kPa	378.52	Calculated Property
Pvap	2.97	kPa	395.75	Calculated Property
Pvap	6.11	kPa	412.97	Calculated Property
Pvap	11.68	kPa	430.20	Calculated Property
Pvap	21.01	kPa	447.42	Calculated Property
Pvap	35.87	kPa	464.65	Calculated Property
Pvap	58.47	kPa	481.87	Calculated Property
Pvap	91.56	kPa	499.10	Calculated Property
Pvap	138.36	kPa	516.32	Calculated Property
Pvap	202.63	kPa	533.55	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 1,1'-thiobis-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.