Chemical Properties of (Phenylthio)acetic acid, 4-hexadecyl ester

InChI

InChI=1S/C24H40O2S/c1-3-5-6-7-8-9-10-11-12-14-18-22(17-4-2)26-24(25)21-27-23-19-15-13-16-20-23/h13,15-16,19-20,22H,3-12,14,17-18,21H2,1-2H3

InChI Key

WIZLMQDSYOEMEG-UHFFFAOYSA-N

Formula

C24H40O2S

SMILES

CCCCCCCCCCCCC(CCC)OC(=O)CSc1ccccc1

Molecular Weight¹

392.64

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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°	56.93	kJ/mol	Joback Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
logPoct/wat	7.802		Crippen Calculated Property
McVol	349.050	ml/mol	McGowan Calculated Property
Inp	[2768.00; 2768.00]
Inp	2768.00		NIST
Inp	2768.00		NIST
Tboil	671.06	K	Relay (1.0) Calculated Property
Tfus	291.92	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, 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	[1126.53; 1215.12]	J/mol×K	[901.96; 1108.82]
Cp,gas	1126.53	J/mol×K	901.96	Joback Calculated Property
Cp,gas	1144.56	J/mol×K	936.44	Joback Calculated Property
Cp,gas	1161.21	J/mol×K	970.91	Joback Calculated Property
Cp,gas	1176.54	J/mol×K	1005.39	Joback Calculated Property
Cp,gas	1190.59	J/mol×K	1039.87	Joback Calculated Property
Cp,gas	1203.44	J/mol×K	1074.34	Joback Calculated Property
Cp,gas	1215.12	J/mol×K	1108.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetic acid, 4-hexadecyl 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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