Chemical Properties of 4-thia-1-octyne

InChI

InChI=1S/C7H12S/c1-3-5-7-8-6-4-2/h2H,3,5-7H2,1H3

InChI Key

BPAWIQMMOKUBRA-UHFFFAOYSA-N

Formula

C7H12S

SMILES

C#CCSCCCC

Molecular Weight¹

128.24

Other Names

• Butyl propargyl sulfide

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• 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
ω	0.2734		Relay (1.0) Calculated Property
ΔfH°gas	145.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.99	kJ/mol	Joback Calculated Property
ΔvapH°	48.97	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-2.56		Relay (1.0) Calculated Property
logPoct/wat	2.153		Crippen Calculated Property
McVol	117.240	ml/mol	McGowan Calculated Property
Pc	3360.64	kPa	Joback Calculated Property
Inp	[974.00; 974.00]
Inp	974.00		NIST
Inp	974.00		NIST
Tboil	439.92	K	Relay (1.0) Calculated Property
Tc	630.56	K	Relay (1.0) Calculated Property
Tfus	192.14	K	Relay (1.0) Calculated Property
Vc	0.410	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[217.98; 277.57]	J/mol×K	[418.46; 619.68]
Cp,gas	217.98	J/mol×K	418.46	Joback Calculated Property
Cp,gas	229.15	J/mol×K	452.00	Joback Calculated Property
Cp,gas	239.80	J/mol×K	485.53	Joback Calculated Property
Cp,gas	249.95	J/mol×K	519.07	Joback Calculated Property
Cp,gas	259.62	J/mol×K	552.61	Joback Calculated Property
Cp,gas	268.82	J/mol×K	586.15	Joback Calculated Property
Cp,gas	277.57	J/mol×K	619.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-thia-1-octyne.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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