Chemical Properties of (Phenylthio)acetic acid, 2-ethylcyclohexyl ester

InChI

InChI=1S/C16H22O2S/c1-2-13-8-6-7-11-15(13)18-16(17)12-19-14-9-4-3-5-10-14/h3-5,9-10,13,15H,2,6-8,11-12H2,1H3

InChI Key

ZPOLETLEMOLZDN-UHFFFAOYSA-N

Formula

C16H22O2S

SMILES

CCC1CCCCC1OC(=O)CSc1ccccc1

Molecular Weight¹

278.41

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5375		Relay (1.0) Calculated Property
ΔfG°	12.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-397.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.06	kJ/mol	Joback Calculated Property
ΔvapH°	89.13	kJ/mol	Relay (1.0) Calculated Property
IE	8.22	eV	Relay (1.0) Calculated Property
log10WS	-4.94		Relay (1.0) Calculated Property
logPoct/wat	4.291		Crippen Calculated Property
McVol	225.470	ml/mol	McGowan Calculated Property
Pc	2088.84	kPa	Joback Calculated Property
Inp	[2052.00; 2052.00]
Inp	2052.00		NIST
Inp	2052.00		NIST
Tboil	635.42	K	Relay (1.0) Calculated Property
Tc	852.54	K	Relay (1.0) Calculated Property
Tfus	288.21	K	Relay (1.0) Calculated Property
Vc	0.773	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[658.41; 750.34]	J/mol×K	[752.11; 993.31]
Cp,gas	658.41	J/mol×K	752.11	Joback Calculated Property
Cp,gas	677.72	J/mol×K	792.31	Joback Calculated Property
Cp,gas	695.38	J/mol×K	832.51	Joback Calculated Property
Cp,gas	711.44	J/mol×K	872.71	Joback Calculated Property
Cp,gas	725.93	J/mol×K	912.91	Joback Calculated Property
Cp,gas	738.88	J/mol×K	953.11	Joback Calculated Property
Cp,gas	750.34	J/mol×K	993.31	Joback Calculated Property

Similar Compounds

Find more compounds similar to (Phenylthio)acetic acid, 2-ethylcyclohexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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