Chemical Properties of (Phenylthio)acetic acid, cyclobutyl ester

InChI

InChI=1S/C12H14O2S/c13-12(14-10-5-4-6-10)9-15-11-7-2-1-3-8-11/h1-3,7-8,10H,4-6,9H2

InChI Key

LCBNKGBZYHOULH-UHFFFAOYSA-N

Formula

C12H14O2S

SMILES

O=C(CSc1ccccc1)OC1CCC1

Molecular Weight¹

222.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfH°gas	-289.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.41	kJ/mol	Joback Calculated Property
ΔvapH°	80.72	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.874		Crippen Calculated Property
McVol	169.110	ml/mol	McGowan Calculated Property
Inp	[1717.00; 1717.00]
Inp	1717.00		NIST
Inp	1717.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[431.32; 512.04]	J/mol×K	[638.85; 883.48]
Cp,gas	431.32	J/mol×K	638.85	Joback Calculated Property
Cp,gas	447.99	J/mol×K	679.62	Joback Calculated Property
Cp,gas	463.29	J/mol×K	720.39	Joback Calculated Property
Cp,gas	477.29	J/mol×K	761.16	Joback Calculated Property
Cp,gas	490.04	J/mol×K	801.93	Joback Calculated Property
Cp,gas	501.61	J/mol×K	842.71	Joback Calculated Property
Cp,gas	512.04	J/mol×K	883.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetic acid, cyclobutyl 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.