Chemical Properties of 4-Chlorobenzoic acid, 2-pentyl ester (CAS 97989-39-4)

InChI

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

InChI Key

YAOLJHAAVJEVSU-UHFFFAOYSA-N

Formula

C12H15ClO2

SMILES

CCCC(C)OC(=O)c1ccc(Cl)cc1

Molecular Weight¹

226.70

CAS

97989-39-4

Other Names

• Benzoic acid, 4-chloro, 1-methylbutyl ester

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : 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
ΔfH°gas	-419.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.53	kJ/mol	Joback Calculated Property
ΔvapH°	75.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
logPoct/wat	3.685		Crippen Calculated Property
McVol	175.860	ml/mol	McGowan Calculated Property
Inp	[1532.00; 1551.00]
Inp	1533.00		NIST
Inp	1540.00		NIST
Inp	1551.00		NIST
Inp	1550.00		NIST
Inp	1532.00		NIST
Inp	1542.00		NIST
I	[2019.00; 2054.00]
I	2054.00		NIST
I	2019.00		NIST
I	2036.00		NIST
I	2054.00		NIST
I	2054.00		NIST
I	2020.00		NIST
I	2041.00		NIST
I	2019.00		NIST
Tboil	547.27	K	Relay (1.0) Calculated Property
Tfus	255.99	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[417.52; 492.26]	J/mol×K	[601.03; 814.02]
Cp,gas	417.52	J/mol×K	601.03	Joback Calculated Property
Cp,gas	432.18	J/mol×K	636.53	Joback Calculated Property
Cp,gas	445.94	J/mol×K	672.03	Joback Calculated Property
Cp,gas	458.80	J/mol×K	707.52	Joback Calculated Property
Cp,gas	470.79	J/mol×K	743.02	Joback Calculated Property
Cp,gas	481.94	J/mol×K	778.52	Joback Calculated Property
Cp,gas	492.26	J/mol×K	814.02	Joback Calculated Property
η	[0.0001465; 0.0027451]	Pa×s	[321.19; 601.03]
η	0.0027451	Pa×s	321.19	Joback Calculated Property
η	0.0012359	Pa×s	367.83	Joback Calculated Property
η	0.0006659	Pa×s	414.47	Joback Calculated Property
η	0.0004066	Pa×s	461.11	Joback Calculated Property
η	0.0002718	Pa×s	507.75	Joback Calculated Property
η	0.0001945	Pa×s	554.39	Joback Calculated Property
η	0.0001465	Pa×s	601.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Chlorobenzoic acid, 2-pentyl 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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