Chemical Properties of 4-thia-1-hepten-6-yne (CAS 89027-60-1)

InChI

InChI=1S/C6H8S/c1-3-5-7-6-4-2/h1,4H,2,5-6H2

InChI Key

PDTBDBRANSKXPV-UHFFFAOYSA-N

Formula

C6H8S

SMILES

C#CCSCC=C

Molecular Weight¹

112.19

CAS

89027-60-1

Other Names

• CH«equiv»CCH2SCH2CH=CH2

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	279.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.12	kJ/mol	Joback Calculated Property
ΔvapH°	47.15	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
logPoct/wat	1.539		Crippen Calculated Property
McVol	98.850	ml/mol	McGowan Calculated Property
Inp	[858.00; 858.00]
Inp	858.00		NIST
Inp	858.00		NIST
Tboil	419.82	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, 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	[132.27; 269.27]	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			2.78220e+01
Coefficient B			4.54290e-01
Coefficient C			-2.81230e-04
Coefficient D			6.83900e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	132.27	J/mol×K	273.00	Calculated Property
Cp,gas	156.37	J/mol×K	353.78	Calculated Property
Cp,gas	177.74	J/mol×K	434.56	Calculated Property
Cp,gas	196.61	J/mol×K	515.33	Calculated Property
Cp,gas	213.18	J/mol×K	596.11	Calculated Property
Cp,gas	227.68	J/mol×K	676.89	Calculated Property
Cp,gas	240.33	J/mol×K	757.67	Calculated Property
Cp,gas	251.33	J/mol×K	838.44	Calculated Property
Cp,gas	260.90	J/mol×K	919.22	Calculated Property
Cp,gas	269.27	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-thia-1-hepten-6-yne.

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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