Chemical Properties of 1,6-Hexanedithiol (CAS 1191-43-1)

InChI

InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

InChI Key

SRZXCOWFGPICGA-UHFFFAOYSA-N

Formula

C6H14S2

SMILES

SCCCCCCS

Molecular Weight¹

150.31

CAS

1191-43-1

Other Names

• 1,6-Dimercaptohexane
• 1,6-Hexanedimercaptan
• Hexanedithiol-(1,6)
• NDR-139
• USAF uctl-72
• hexane-1,6-dithiol

• 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).
• 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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.5443		Relay (1.0) Calculated Property
ΔfG°	58.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-116.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.38	kJ/mol	Joback Calculated Property
ΔvapH°	65.95	kJ/mol	Relay (1.0) Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
log10WS	-3.24		Relay (1.0) Calculated Property
logPoct/wat	2.406		Crippen Calculated Property
McVol	128.100	ml/mol	McGowan Calculated Property
Pc	3602.88	kPa	Joback Calculated Property
Inp	[1255.00; 1270.00]
Inp	1270.00		NIST
Inp	1255.00		NIST
Inp	1258.00		NIST
Inp	1270.00		NIST
Inp	1270.00		NIST
I	[1770.00; 1770.00]
I	1770.00		NIST
I	1770.00		NIST
Tboil	499.11	K	Relay (1.0) Calculated Property
Tc	725.35	K	Relay (1.0) Calculated Property
Tfus	269.58	K	Relay (1.0) Calculated Property
Vc	0.463	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[250.57; 315.04]	J/mol×K	[462.40; 674.93]
Cp,gas	250.57	J/mol×K	462.40	Joback Calculated Property
Cp,gas	262.76	J/mol×K	497.82	Joback Calculated Property
Cp,gas	274.35	J/mol×K	533.24	Joback Calculated Property
Cp,gas	285.35	J/mol×K	568.66	Joback Calculated Property
Cp,gas	295.79	J/mol×K	604.09	Joback Calculated Property
Cp,gas	305.68	J/mol×K	639.51	Joback Calculated Property
Cp,gas	315.04	J/mol×K	674.93	Joback Calculated Property
ΔvapH	55.70	kJ/mol	445.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.17; 202.66]	kPa	[379.00; 548.23]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43816e+01
Coefficient B			-4.23707e+03
Coefficient C			-8.10830e+01
Temperature range, min.			379.00
Temperature range, max.			548.23
Pvap	1.17	kPa	379.00	Calculated Property
Pvap	2.73	kPa	397.80	Calculated Property
Pvap	5.77	kPa	416.61	Calculated Property
Pvap	11.29	kPa	435.41	Calculated Property
Pvap	20.62	kPa	454.21	Calculated Property
Pvap	35.55	kPa	473.02	Calculated Property
Pvap	58.32	kPa	491.82	Calculated Property
Pvap	91.60	kPa	510.62	Calculated Property
Pvap	138.54	kPa	529.43	Calculated Property
Pvap	202.66	kPa	548.23	Calculated Property

Similar Compounds

Find more compounds similar to 1,6-Hexanedithiol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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