Chemical Properties of Benzenesulphonic acid, 4-(3-tridecyl)-, methyl ester

InChI

InChI=1S/C20H34O3S/c1-4-6-7-8-9-10-11-12-13-18(5-2)19-14-16-20(17-15-19)24(21,22)23-3/h14-18H,4-13H2,1-3H3

InChI Key

JOXLEGFVGUSTHZ-UHFFFAOYSA-N

Formula

C20H34O3S

SMILES

CCCCCCCCCCC(CC)c1ccc(S(=O)(=O)OC)cc1

Molecular Weight¹

354.55

• 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	0.9237		Relay (1.0) Calculated Property
ΔfG°	-355.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-690.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.25	kJ/mol	Joback Calculated Property
ΔvapH°	118.73	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-6.45		Relay (1.0) Calculated Property
logPoct/wat	6.046		Crippen Calculated Property
McVol	302.860	ml/mol	McGowan Calculated Property
Pc	1396.46	kPa	Joback Calculated Property
Inp	[2633.00; 2633.00]
Inp	2633.00		NIST
Inp	2633.00		NIST
Tboil	661.74	K	Relay (1.0) Calculated Property
Tc	876.10	K	Relay (1.0) Calculated Property
Tfus	329.92	K	Relay (1.0) Calculated Property
Vc	1.106	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[898.87; 996.14]	J/mol×K	[758.42; 944.10]
Cp,gas	898.87	J/mol×K	758.42	Joback Calculated Property
Cp,gas	917.88	J/mol×K	789.37	Joback Calculated Property
Cp,gas	935.74	J/mol×K	820.31	Joback Calculated Property
Cp,gas	952.48	J/mol×K	851.26	Joback Calculated Property
Cp,gas	968.11	J/mol×K	882.21	Joback Calculated Property
Cp,gas	982.66	J/mol×K	913.15	Joback Calculated Property
Cp,gas	996.14	J/mol×K	944.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzenesulphonic acid, 4-(3-tridecyl)-, methyl ester.

Sources

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

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