Chemical Properties of Benzenesulphonic acid, 4-(7-tridecyl)-, methyl ester

InChI

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

InChI Key

NSPZLIXDFVDJHG-UHFFFAOYSA-N

Formula

C20H34O3S

SMILES

CCCCCCC(CCCCCC)c1ccc(S(=O)(=O)OC)cc1

Molecular Weight¹

354.55

• 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°	50.25	kJ/mol	Joback Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
logPoct/wat	6.046		Crippen Calculated Property
McVol	302.860	ml/mol	McGowan Calculated Property
Inp	[2565.00; 2565.00]
Inp	2565.00		NIST
Inp	2565.00		NIST
Tboil	663.14	K	Relay (1.0) Calculated Property
Tfus	320.86	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	[899.00; 996.24]	J/mol×K	[758.62; 944.35]
Cp,gas	899.00	J/mol×K	758.62	Joback Calculated Property
Cp,gas	918.00	J/mol×K	789.57	Joback Calculated Property
Cp,gas	935.86	J/mol×K	820.53	Joback Calculated Property
Cp,gas	952.59	J/mol×K	851.48	Joback Calculated Property
Cp,gas	968.22	J/mol×K	882.44	Joback Calculated Property
Cp,gas	982.77	J/mol×K	913.39	Joback Calculated Property
Cp,gas	996.24	J/mol×K	944.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzenesulphonic acid, 4-(7-tridecyl)-, methyl 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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