Chemical Properties of (Phenylthio)acetic acid, cyclopentyl ester

InChI

InChI=1S/C13H16O2S/c14-13(15-11-6-4-5-7-11)10-16-12-8-2-1-3-9-12/h1-3,8-9,11H,4-7,10H2

InChI Key

ZTXZIMSUBNBDCR-UHFFFAOYSA-N

Formula

C13H16O2S

SMILES

O=C(CSc1ccccc1)OC1CCCC1

Molecular Weight¹

236.33

• 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-318.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.90	kJ/mol	Joback Calculated Property
ΔvapH°	83.39	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.264		Crippen Calculated Property
McVol	183.200	ml/mol	McGowan Calculated Property
Inp	[1820.00; 1820.00]
Inp	1820.00		NIST
Inp	1820.00		NIST
Tfus	294.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[484.55; 570.59]	J/mol×K	[666.00; 913.42]
Cp,gas	484.55	J/mol×K	666.00	Joback Calculated Property
Cp,gas	502.50	J/mol×K	707.24	Joback Calculated Property
Cp,gas	518.93	J/mol×K	748.47	Joback Calculated Property
Cp,gas	533.90	J/mol×K	789.71	Joback Calculated Property
Cp,gas	547.47	J/mol×K	830.94	Joback Calculated Property
Cp,gas	559.68	J/mol×K	872.18	Joback Calculated Property
Cp,gas	570.59	J/mol×K	913.42	Joback Calculated Property

Similar Compounds

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