Chemical Properties of 4-Chlorobenzoic acid, pentyl ester (CAS 97222-04-3)

InChI

InChI=1S/C12H15ClO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9H2,1H3

InChI Key

APVFEMBQOQUREJ-UHFFFAOYSA-N

Formula

C12H15ClO2

SMILES

CCCCCOC(=O)c1ccc(Cl)cc1

Molecular Weight¹

226.70

CAS

97222-04-3

Other Names

• Pentyl 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	0.6432		Relay (1.0) Calculated Property
ΔfH°gas	-403.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.05	kJ/mol	Joback Calculated Property
ΔvapH°	75.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.12	eV	Relay (1.0) Calculated Property
log10WS	-4.81		Relay (1.0) Calculated Property
logPoct/wat	3.687		Crippen Calculated Property
McVol	175.860	ml/mol	McGowan Calculated Property
Pc	2298.11	kPa	Joback Calculated Property
Inp	[1610.00; 1635.00]
Inp	1616.00		NIST
Inp	1626.00		NIST
Inp	1635.00		NIST
Inp	1628.00		NIST
Inp	1610.00		NIST
Inp	1621.00		NIST
Inp	1616.00		NIST
I	[2124.00; 2198.00]
I	2158.00		NIST
I	2170.00		NIST
I	2198.00		NIST
I	2162.00		NIST
I	2124.00		NIST
I	2141.00		NIST
I	2158.00		NIST
I	2162.00		NIST
Tboil	564.13	K	Relay (1.0) Calculated Property
Tc	759.35	K	Relay (1.0) Calculated Property
Tfus	274.90	K	Relay (1.0) Calculated Property
Vc	0.645	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	[417.09; 490.44]	J/mol×K	[601.47; 810.18]
Cp,gas	417.09	J/mol×K	601.47	Joback Calculated Property
Cp,gas	431.41	J/mol×K	636.26	Joback Calculated Property
Cp,gas	444.87	J/mol×K	671.04	Joback Calculated Property
Cp,gas	457.48	J/mol×K	705.83	Joback Calculated Property
Cp,gas	469.26	J/mol×K	740.61	Joback Calculated Property
Cp,gas	480.24	J/mol×K	775.40	Joback Calculated Property
Cp,gas	490.44	J/mol×K	810.18	Joback Calculated Property
η	[0.0001570; 0.0021181]	Pa×s	[336.19; 601.47]
η	0.0021181	Pa×s	336.19	Joback Calculated Property
η	0.0010669	Pa×s	380.40	Joback Calculated Property
η	0.0006199	Pa×s	424.62	Joback Calculated Property
η	0.0003990	Pa×s	468.83	Joback Calculated Property
η	0.0002771	Pa×s	513.04	Joback Calculated Property
η	0.0002039	Pa×s	557.26	Joback Calculated Property
η	0.0001570	Pa×s	601.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Chlorobenzoic acid, pentyl 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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