Chemical Properties of Benzoic acid, 4-(pentylthio)-, pentyl ester

InChI

InChI=1S/C17H26O2S/c1-3-5-7-13-19-17(18)15-9-11-16(12-10-15)20-14-8-6-4-2/h9-12H,3-8,13-14H2,1-2H3

InChI Key

ZLLQPBHQBHEWAT-UHFFFAOYSA-N

Formula

C17H26O2S

SMILES

CCCCCOC(=O)c1ccc(SCCCCC)cc1

Molecular Weight¹

294.45

• 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	0.8089		Relay (1.0) Calculated Property
ΔfG°	-5.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-448.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.35	kJ/mol	Joback Calculated Property
ΔvapH°	95.19	kJ/mol	Relay (1.0) Calculated Property
IE	8.20	eV	Relay (1.0) Calculated Property
log10WS	-6.03		Relay (1.0) Calculated Property
logPoct/wat	5.316		Crippen Calculated Property
McVol	250.420	ml/mol	McGowan Calculated Property
Pc	1637.78	kPa	Joback Calculated Property
Inp	[2327.00; 2327.00]
Inp	2327.00		NIST
Inp	2327.00		NIST
Tboil	640.18	K	Relay (1.0) Calculated Property
Tc	815.85	K	Relay (1.0) Calculated Property
Tfus	287.26	K	Relay (1.0) Calculated Property
Vc	0.917	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[716.81; 800.75]	J/mol×K	[765.09; 973.17]
Cp,gas	716.81	J/mol×K	765.09	Joback Calculated Property
Cp,gas	733.45	J/mol×K	799.77	Joback Calculated Property
Cp,gas	749.00	J/mol×K	834.45	Joback Calculated Property
Cp,gas	763.48	J/mol×K	869.13	Joback Calculated Property
Cp,gas	776.91	J/mol×K	903.81	Joback Calculated Property
Cp,gas	789.33	J/mol×K	938.49	Joback Calculated Property
Cp,gas	800.75	J/mol×K	973.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-(pentylthio)-, pentyl ester.

Sources

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

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