Chemical Properties of 1,4-Butanedithiol (CAS 1191-08-8)

InChI

InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2

InChI Key

SMTOKHQOVJRXLK-UHFFFAOYSA-N

Formula

C4H10S2

SMILES

SCCCCS

Molecular Weight¹

122.25

CAS

1191-08-8

Other Names

• 1,4-Dimercaptobutane
• Tetramethylene dimercaptan
• Tetramethylenedithiol
• butane-1,4-dithiol

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_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).
• 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_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
ΔcH°liquid	-4102.20 ± 1.70	kJ/mol	NIST
ΔfG°	41.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-50.50 ± 1.80	kJ/mol	NIST
ΔfH°liquid	-105.80 ± 1.80	kJ/mol	NIST
ΔfusH°	14.20	kJ/mol	Joback Calculated Property
ΔvapH°	[54.90; 55.30]	kJ/mol
ΔvapH°	55.10	kJ/mol	NIST
ΔvapH°	55.30 ± 0.40	kJ/mol	NIST
ΔvapH°	55.30	kJ/mol	NIST
ΔvapH°	55.30	kJ/mol	NIST
ΔvapH°	54.90	kJ/mol	NIST
log10WS	-1.64		Crippen Calculated Property
logPoct/wat	1.626		Crippen Calculated Property
McVol	99.920	ml/mol	McGowan Calculated Property
Pc	4602.62	kPa	Joback Calculated Property
Inp	[1035.00; 1063.00]
Inp	1063.00		NIST
Inp	1035.00		NIST
Inp	1063.00		NIST
Inp	1063.00		NIST
I	[1566.00; 1574.00]
I	1566.00		NIST
I	1574.00		NIST
I	1574.00		NIST
Tboil	468.70	K	NIST
Tc	634.88	K	Joback Calculated Property
Tfus	207.76	K	Joback Calculated Property
Vc	0.367	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[173.71; 223.37]	J/mol×K	[416.64; 634.88]
Cp,gas	173.71	J/mol×K	416.64	Joback Calculated Property
Cp,gas	183.09	J/mol×K	453.01	Joback Calculated Property
Cp,gas	192.02	J/mol×K	489.39	Joback Calculated Property
Cp,gas	200.49	J/mol×K	525.76	Joback Calculated Property
Cp,gas	208.53	J/mol×K	562.14	Joback Calculated Property
Cp,gas	216.16	J/mol×K	598.51	Joback Calculated Property
Cp,gas	223.37	J/mol×K	634.88	Joback Calculated Property
ΔvapH	50.90	kJ/mol	408.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[347.68; 498.95]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42534e+01
Coefficient B			-3.76018e+03
Coefficient C			-7.84410e+01
Temperature range, min.			347.68
Temperature range, max.			498.95
Pvap	1.33	kPa	347.68	Calculated Property
Pvap	3.03	kPa	364.49	Calculated Property
Pvap	6.28	kPa	381.30	Calculated Property
Pvap	12.07	kPa	398.10	Calculated Property
Pvap	21.72	kPa	414.91	Calculated Property
Pvap	36.96	kPa	431.72	Calculated Property
Pvap	59.93	kPa	448.53	Calculated Property
Pvap	93.18	kPa	465.33	Calculated Property
Pvap	139.65	kPa	482.14	Calculated Property
Pvap	202.64	kPa	498.95	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Butanedithiol.

Sources

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

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