Chemical Properties of 2-Butyl-1,3-dithiolane

InChI

InChI=1S/C7H14S2/c1-2-3-4-7-8-5-6-9-7/h7H,2-6H2,1H3

InChI Key

ONMLWOHLHPFOPY-UHFFFAOYSA-N

Formula

C7H14S2

SMILES

CCCCC1SCCS1

Molecular Weight¹

162.32

• 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).
• 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
ΔfH°gas	-81.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.13	kJ/mol	Joback Calculated Property
ΔvapH°	60.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
logPoct/wat	2.983		Crippen Calculated Property
McVol	131.330	ml/mol	McGowan Calculated Property
Inp	[1282.00; 1344.00]
Inp	1288.00		NIST
Inp	1298.00		NIST
Inp	1323.00		NIST
Inp	1344.00		NIST
Inp	1288.00		NIST
Inp	1282.00		NIST
Inp	1336.00		NIST
Inp	1288.00		NIST
Inp	1282.00		NIST
Tboil	495.22	K	Relay (1.0) Calculated Property
Tc	712.61	K	Relay (1.0) Calculated Property
Tfus	237.47	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[169.83; 416.42]	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			-2.03170e+01
Coefficient B			8.29340e-01
Coefficient C			-5.21800e-04
Coefficient D			1.29200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	169.83	J/mol×K	273.00	Calculated Property
Cp,gas	213.50	J/mol×K	353.78	Calculated Property
Cp,gas	252.14	J/mol×K	434.56	Calculated Property
Cp,gas	286.18	J/mol×K	515.33	Calculated Property
Cp,gas	316.01	J/mol×K	596.11	Calculated Property
Cp,gas	342.05	J/mol×K	676.89	Calculated Property
Cp,gas	364.70	J/mol×K	757.67	Calculated Property
Cp,gas	384.37	J/mol×K	838.44	Calculated Property
Cp,gas	401.48	J/mol×K	919.22	Calculated Property
Cp,gas	416.42	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butyl-1,3-dithiolane.

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

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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