Chemical Properties of (Phenylthio)acetic acid, 3-phenylpropyl ester

InChI

InChI=1S/C17H18O2S/c18-17(14-20-16-11-5-2-6-12-16)19-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12H,7,10,13-14H2

InChI Key

FURQRGUDFUEJKS-UHFFFAOYSA-N

Formula

C17H18O2S

SMILES

O=C(CSc1ccccc1)OCCCc1ccccc1

Molecular Weight¹

286.40

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• 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°	36.37	kJ/mol	Joback Calculated Property
ΔvapH°	102.22	kJ/mol	Relay (1.0) Calculated Property
IE	8.16	eV	Relay (1.0) Calculated Property
log10WS	-4.72		Relay (1.0) Calculated Property
logPoct/wat	3.955		Crippen Calculated Property
McVol	226.660	ml/mol	McGowan Calculated Property
Pc	2131.49	kPa	Joback Calculated Property
Inp	[2286.00; 2286.00]
Inp	2286.00		NIST
Inp	2286.00		NIST
Tboil	658.00	K	Relay (1.0) Calculated Property
Tfus	314.14	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation 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	[623.23; 696.24]	J/mol×K	[768.92; 1010.45]
Cp,gas	623.23	J/mol×K	768.92	Joback Calculated Property
Cp,gas	638.81	J/mol×K	809.17	Joback Calculated Property
Cp,gas	652.95	J/mol×K	849.43	Joback Calculated Property
Cp,gas	665.69	J/mol×K	889.68	Joback Calculated Property
Cp,gas	677.12	J/mol×K	929.94	Joback Calculated Property
Cp,gas	687.28	J/mol×K	970.19	Joback Calculated Property
Cp,gas	696.24	J/mol×K	1010.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetic acid, 3-phenylpropyl ester.

Sources

• Cheméo Relay (1.0)
• 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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