Chemical Properties of 4-thia-1-octyne (CAS 17277-57-5)

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

CAS

17277-57-5

Other Names

• Butyl propargyl sulfide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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
ΔfG°	264.25	kJ/mol	Joback Calculated Property
ΔfH°gas	145.96	kJ/mol	Joback Calculated Property
ΔfusH°	20.99	kJ/mol	Joback Calculated Property
ΔvapH°	37.85	kJ/mol	Joback Calculated Property
log10WS	-2.43		Crippen 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	418.46	K	Joback Calculated Property
Tc	619.68	K	Joback Calculated Property
Tfus	250.02	K	Joback Calculated Property
Vc	0.444	m3/kmol	Joback Calculated Property

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

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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