Chemical Properties of (Phenylthio)acetic acid, but-3-yn-2-yl ester

InChI

InChI=1S/C12H12O2S/c1-3-10(2)14-12(13)9-15-11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3

InChI Key

PBTHHOIYSNWFQQ-UHFFFAOYSA-N

Formula

C12H12O2S

SMILES

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

Molecular Weight¹

220.29

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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
ΔfusH°	28.83	kJ/mol	Joback Calculated Property
logPoct/wat	2.344		Crippen Calculated Property
McVol	171.370	ml/mol	McGowan Calculated Property
Inp	[1582.00; 1582.00]
Inp	1582.00		NIST
Inp	1582.00		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, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[402.39; 472.68]	J/mol×K	[617.52; 859.13]
Cp,gas	402.39	J/mol×K	617.52	Joback Calculated Property
Cp,gas	416.79	J/mol×K	657.79	Joback Calculated Property
Cp,gas	430.07	J/mol×K	698.06	Joback Calculated Property
Cp,gas	442.27	J/mol×K	738.32	Joback Calculated Property
Cp,gas	453.41	J/mol×K	778.59	Joback Calculated Property
Cp,gas	463.54	J/mol×K	818.86	Joback Calculated Property
Cp,gas	472.68	J/mol×K	859.13	Joback Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetic acid, but-3-yn-2-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
• Joback 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.
These property values are available through the Cheméo API. A free account gives you an access key.