Chemical Properties of 2-Thiopheneacetic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester

InChI

InChI=1S/C16H20O2S/c1-12(2)7-8-14(10-13(3)4)18-16(17)11-15-6-5-9-19-15/h5-6,9,13-14H,1,10-11H2,2-4H3

InChI Key

UKBQFFHWLIDUGX-UHFFFAOYSA-N

Formula

C16H20O2S

SMILES

C=C(C)C#CC(CC(C)C)OC(=O)Cc1cccs1

Molecular Weight¹

276.39

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.5274		Relay (1.0) Calculated Property
ΔfG°	96.60	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-101.60	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	83.46	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-4.27		Relay (1.0) Calculated Property
logPoct/wat	3.828		Crippen Calculated Property
McVol	227.730	ml/mol	McGowan Calculated Property
Pc	1849.63	kPa	Relay (1.0-beta) Calculated Property
Inp	[1807.00; 1807.00]
Inp	1807.00		NIST
Inp	1807.00		NIST
Tboil	561.27	K	Relay (1.0) Calculated Property
Tc	786.66	K	Relay (1.0) Calculated Property
Tfus	288.25	K	Relay (1.0) Calculated Property
Vc	0.786	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-Thiopheneacetic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester.

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
• McGowan Method
• NIST Webbook

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