Chemical Properties of 4-Chlorobenzoic acid, undecyl ester (CAS 5458-41-3)

InChI

InChI=1S/C18H27ClO2/c1-2-3-4-5-6-7-8-9-10-15-21-18(20)16-11-13-17(19)14-12-16/h11-14H,2-10,15H2,1H3

InChI Key

MEWVVEWZGJOCOB-UHFFFAOYSA-N

Formula

C18H27ClO2

SMILES

CCCCCCCCCCCOC(=O)c1ccc(Cl)cc1

Molecular Weight¹

310.86

CAS

5458-41-3

Other Names

• Undecyl 4-chlorobenzoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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.
• I : 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	0.8868		Relay (1.0) Calculated Property
ΔfH°gas	-532.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.59	kJ/mol	Joback Calculated Property
ΔvapH°	100.80	kJ/mol	Relay (1.0) Calculated Property
IE	9.17	eV	Relay (1.0) Calculated Property
log10WS	-6.77		Relay (1.0) Calculated Property
logPoct/wat	6.028		Crippen Calculated Property
McVol	260.400	ml/mol	McGowan Calculated Property
Pc	1411.18	kPa	Joback Calculated Property
Inp	[2212.00; 2257.00]
Inp	2212.00		NIST
Inp	2222.00		NIST
Inp	2233.00		NIST
Inp	2257.00		NIST
Inp	2234.00		NIST
Inp	2246.00		NIST
Inp	2212.00		NIST
Inp	2257.00		NIST
I	[2755.00; 2805.00]
I	2755.00		NIST
I	2772.00		NIST
I	2796.00		NIST
I	2805.00		NIST
I	2770.00		NIST
I	2790.00		NIST
I	2755.00		NIST
I	2805.00		NIST
Tboil	623.30	K	Relay (1.0) Calculated Property
Tc	822.25	K	Relay (1.0) Calculated Property
Tfus	296.95	K	Relay (1.0) Calculated Property
Vc	0.980	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[734.94; 820.89]	J/mol×K	[738.75; 933.47]
Cp,gas	734.94	J/mol×K	738.75	Joback Calculated Property
Cp,gas	751.71	J/mol×K	771.20	Joback Calculated Property
Cp,gas	767.47	J/mol×K	803.66	Joback Calculated Property
Cp,gas	782.23	J/mol×K	836.11	Joback Calculated Property
Cp,gas	796.03	J/mol×K	868.57	Joback Calculated Property
Cp,gas	808.91	J/mol×K	901.02	Joback Calculated Property
Cp,gas	820.89	J/mol×K	933.47	Joback Calculated Property
η	[0.0000759; 0.0013275]	Pa×s	[403.81; 738.75]
η	0.0013275	Pa×s	403.81	Joback Calculated Property
η	0.0006168	Pa×s	459.63	Joback Calculated Property
η	0.0003383	Pa×s	515.46	Joback Calculated Property
η	0.0002087	Pa×s	571.28	Joback Calculated Property
η	0.0001403	Pa×s	627.10	Joback Calculated Property
η	0.0001006	Pa×s	682.93	Joback Calculated Property
η	0.0000759	Pa×s	738.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Chlorobenzoic acid, undecyl ester.

Sources

• Cheméo Relay (1.0)
• 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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