Chemical Properties of (Phenylthio)acetic acid, hex-4-yn-3-yl ester

InChI

InChI=1S/C14H16O2S/c1-3-8-12(4-2)16-14(15)11-17-13-9-6-5-7-10-13/h5-7,9-10,12H,4,11H2,1-2H3

InChI Key

MILNALODDHZVED-UHFFFAOYSA-N

Formula

C14H16O2S

SMILES

CC#CC(CC)OC(=O)CSc1ccccc1

Molecular Weight¹

248.34

• 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°	178.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-31.67	kJ/mol	Joback Calculated Property
ΔfusH°	32.57	kJ/mol	Joback Calculated Property
ΔvapH°	66.77	kJ/mol	Joback Calculated Property
log10WS	-3.91		Crippen Calculated Property
logPoct/wat	3.124		Crippen Calculated Property
McVol	199.550	ml/mol	McGowan Calculated Property
Pc	2500.00	kPa	Joback Calculated Property
Inp	[1829.00; 1829.00]
Inp	1829.00		NIST
Inp	1829.00		NIST
Tboil	700.03	K	Joback Calculated Property
Tc	943.85	K	Joback Calculated Property
Tfus	471.62	K	Joback Calculated Property
Vc	0.746	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[507.89; 584.52]	J/mol×K	[700.03; 943.85]
Cp,gas	507.89	J/mol×K	700.03	Joback Calculated Property
Cp,gas	523.54	J/mol×K	740.67	Joback Calculated Property
Cp,gas	538.00	J/mol×K	781.30	Joback Calculated Property
Cp,gas	551.30	J/mol×K	821.94	Joback Calculated Property
Cp,gas	563.47	J/mol×K	862.58	Joback Calculated Property
Cp,gas	574.53	J/mol×K	903.21	Joback Calculated Property
Cp,gas	584.52	J/mol×K	943.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetic acid, hex-4-yn-3-yl ester.

Sources

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

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