Chemical Properties of 5,5-dimethyl-4-thia-1-hexyne

InChI

InChI=1S/C7H12S/c1-5-6-8-7(2,3)4/h1H,6H2,2-4H3

InChI Key

SHONSRZOTAXGMU-UHFFFAOYSA-N

Formula

C7H12S

SMILES

C#CCSC(C)(C)C

Molecular Weight¹

128.24

Other Names

• tert.-Butyl propargyl sulfide

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	121.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.58	kJ/mol	Joback Calculated Property
ΔvapH°	46.27	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.151		Crippen Calculated Property
McVol	117.240	ml/mol	McGowan Calculated Property
Inp	[892.00; 892.00]
Inp	892.00		NIST
Inp	892.00		NIST
Tboil	416.14	K	Relay (1.0) Calculated Property
Tfus	231.09	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[161.84; 350.84]	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			5.43100e+00
Coefficient B			6.95150e-01
Coefficient C			-4.84530e-04
Coefficient D			1.34790e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	161.84	J/mol×K	273.00	Calculated Property
Cp,gas	196.68	J/mol×K	353.78	Calculated Property
Cp,gas	227.08	J/mol×K	434.56	Calculated Property
Cp,gas	253.44	J/mol×K	515.33	Calculated Property
Cp,gas	276.19	J/mol×K	596.11	Calculated Property
Cp,gas	295.77	J/mol×K	676.89	Calculated Property
Cp,gas	312.60	J/mol×K	757.67	Calculated Property
Cp,gas	327.10	J/mol×K	838.44	Calculated Property
Cp,gas	339.71	J/mol×K	919.22	Calculated Property
Cp,gas	350.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5,5-dimethyl-4-thia-1-hexyne.

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

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