Chemical Properties of 1,3-Butanedithiol (CAS 24330-52-7)

InChI

InChI=1S/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

InChI Key

XMEPRJBZFCWFKN-UHFFFAOYSA-N

Formula

C4H10S2

SMILES

CC(S)CCS

Molecular Weight¹

122.25

CAS

24330-52-7

Other Names

• 1,3-dimercaptobutane
• butane-1,3-dithiol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-81.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.68	kJ/mol	Joback Calculated Property
ΔvapH°	50.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
logPoct/wat	1.625		Crippen Calculated Property
McVol	99.920	ml/mol	McGowan Calculated Property
Inp	[995.00; 995.00]
Inp	995.00		NIST
Inp	995.00		NIST
I	1456.00		NIST
Tboil	442.19	K	Relay (1.0) Calculated Property
Tc	672.22	K	Relay (1.0) Calculated Property
Tfus	169.31	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[173.84; 225.08]	J/mol×K	[416.40; 640.28]
Cp,gas	173.84	J/mol×K	416.40	Joback Calculated Property
Cp,gas	183.57	J/mol×K	453.71	Joback Calculated Property
Cp,gas	192.80	J/mol×K	491.03	Joback Calculated Property
Cp,gas	201.55	J/mol×K	528.34	Joback Calculated Property
Cp,gas	209.84	J/mol×K	565.65	Joback Calculated Property
Cp,gas	217.68	J/mol×K	602.97	Joback Calculated Property
Cp,gas	225.08	J/mol×K	640.28	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[339.92; 504.58]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.35882e+01
Coefficient B			-3.60799e+03
Coefficient C			-6.86550e+01
Temperature range, min.			339.92
Temperature range, max.			504.58
Pvap	1.33	kPa	339.92	Calculated Property
Pvap	3.09	kPa	358.22	Calculated Property
Pvap	6.48	kPa	376.51	Calculated Property
Pvap	12.50	kPa	394.81	Calculated Property
Pvap	22.50	kPa	413.10	Calculated Property
Pvap	38.16	kPa	431.40	Calculated Property
Pvap	61.52	kPa	449.69	Calculated Property
Pvap	94.93	kPa	467.99	Calculated Property
Pvap	141.03	kPa	486.28	Calculated Property
Pvap	202.67	kPa	504.58	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Butanedithiol.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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