Chemical Properties of 2-Thiopheneacetic acid, hex-4-yn-3-yl ester

InChI

InChI=1S/C12H14O2S/c1-3-6-10(4-2)14-12(13)9-11-7-5-8-15-11/h5,7-8,10H,4,9H2,1-2H3

InChI Key

IWVMKDNATWNIRU-UHFFFAOYSA-N

Formula

C12H14O2S

SMILES

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

Molecular Weight¹

222.30

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

Physical Properties

Property	Value	Unit	Source
ΔvapH°	75.54	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
logPoct/wat	2.636		Crippen Calculated Property
McVol	175.670	ml/mol	McGowan Calculated Property
Inp	[1579.00; 1579.00]
Inp	1579.00		NIST
Inp	1579.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.

Similar Compounds

Find more compounds similar to 2-Thiopheneacetic acid, hex-4-yn-3-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

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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