Chemical Properties of Phenylthioacetic acid, 4-chlorophenyl ester

InChI

InChI=1S/C14H11ClO2S/c15-11-6-8-12(9-7-11)17-14(16)10-18-13-4-2-1-3-5-13/h1-9H,10H2

InChI Key

RODRARCUWYZGJA-UHFFFAOYSA-N

Formula

C14H11ClO2S

SMILES

O=C(CSc1ccccc1)Oc1ccc(Cl)cc1

Molecular Weight¹

278.75

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	32.40	kJ/mol	Joback Calculated Property
IE	8.11	eV	Relay (1.0) Calculated Property
log10WS	-4.86		Relay (1.0) Calculated Property
logPoct/wat	4.038		Crippen Calculated Property
McVol	196.630	ml/mol	McGowan Calculated Property
Inp	[2150.00; 2150.00]
Inp	2150.00		NIST
Inp	2150.00		NIST
Tboil	639.41	K	Relay (1.0) Calculated Property
Tfus	345.16	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[485.99; 544.92]	J/mol×K	[742.69; 1003.08]
Cp,gas	485.99	J/mol×K	742.69	Joback Calculated Property
Cp,gas	499.12	J/mol×K	786.09	Joback Calculated Property
Cp,gas	510.85	J/mol×K	829.49	Joback Calculated Property
Cp,gas	521.25	J/mol×K	872.89	Joback Calculated Property
Cp,gas	530.35	J/mol×K	916.28	Joback Calculated Property
Cp,gas	538.23	J/mol×K	959.68	Joback Calculated Property
Cp,gas	544.92	J/mol×K	1003.08	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phenylthioacetic acid, 4-chlorophenyl 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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