Chemical Properties of 3-Thia-1-hexanethiol

InChI

InChI=1S/C5H12S2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3

InChI Key

ZTLMBCCGUMJDFH-UHFFFAOYSA-N

Formula

C5H12S2

SMILES

CCCSCCS

Molecular Weight¹

136.29

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-91.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.88	kJ/mol	Joback Calculated Property
ΔvapH°	53.38	kJ/mol	Relay (1.0) Calculated Property
IE	8.90	eV	Relay (1.0) Calculated Property
log10WS	-2.07		Relay (1.0) Calculated Property
logPoct/wat	2.059		Crippen Calculated Property
McVol	114.010	ml/mol	McGowan Calculated Property
Inp	[1111.00; 1111.00]
Inp	1111.00		NIST
Inp	1111.00		NIST
Tboil	457.51	K	Relay (1.0) Calculated Property
Tc	689.12	K	Relay (1.0) Calculated Property
Tfus	190.58	K	Relay (1.0) Calculated Property
Vc	0.398	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Standard Gibbs free energy of formation, Acentric Factor 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	[152.84; 329.24]	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			3.28340e+01
Coefficient B			5.00510e-01
Coefficient C			-2.30400e-04
Coefficient D			2.63000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	152.84	J/mol×K	273.00	Calculated Property
Cp,gas	182.23	J/mol×K	353.78	Calculated Property
Cp,gas	208.98	J/mol×K	434.56	Calculated Property
Cp,gas	233.18	J/mol×K	515.33	Calculated Property
Cp,gas	254.89	J/mol×K	596.11	Calculated Property
Cp,gas	274.22	J/mol×K	676.89	Calculated Property
Cp,gas	291.23	J/mol×K	757.67	Calculated Property
Cp,gas	306.02	J/mol×K	838.44	Calculated Property
Cp,gas	318.66	J/mol×K	919.22	Calculated Property
Cp,gas	329.24	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Thia-1-hexanethiol.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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