Chemical Properties of 2-Chlorobenzoic acid, 3-methylbutyl-2 ester

InChI

InChI=1S/C12H15ClO2/c1-8(2)9(3)15-12(14)10-6-4-5-7-11(10)13/h4-9H,1-3H3

InChI Key

GULZYXNRPUDADC-UHFFFAOYSA-N

Formula

C12H15ClO2

SMILES

CC(C)C(C)OC(=O)c1ccccc1Cl

Molecular Weight¹

226.70

Other Names

• Benzoic acid, 2-chloro, 1,2-dimethylpropyl 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).
• 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).
• 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	-416.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.01	kJ/mol	Joback Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-4.00		Relay (1.0) Calculated Property
logPoct/wat	3.541		Crippen Calculated Property
McVol	175.860	ml/mol	McGowan Calculated Property
Inp	[1519.00; 1570.00]
Inp	1521.00		NIST
Inp	1521.00		NIST
Inp	1530.00		NIST
Inp	1540.00		NIST
Inp	1570.00		NIST
Inp	1538.00		NIST
Inp	1519.00		NIST
Inp	1529.00		NIST
Inp	1570.00		NIST
I	[2084.00; 2124.00]
I	2084.00		NIST
I	2098.00		NIST
I	2122.00		NIST
I	2124.00		NIST
I	2089.00		NIST
I	2115.00		NIST
I	2084.00		NIST
I	2124.00		NIST
Tboil	537.19	K	Relay (1.0) Calculated Property
Tfus	274.57	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[417.94; 494.12]	J/mol×K	[600.59; 818.01]
Cp,gas	417.94	J/mol×K	600.59	Joback Calculated Property
Cp,gas	432.96	J/mol×K	636.83	Joback Calculated Property
Cp,gas	447.03	J/mol×K	673.06	Joback Calculated Property
Cp,gas	460.15	J/mol×K	709.30	Joback Calculated Property
Cp,gas	472.36	J/mol×K	745.54	Joback Calculated Property
Cp,gas	483.67	J/mol×K	781.77	Joback Calculated Property
Cp,gas	494.12	J/mol×K	818.01	Joback Calculated Property
η	[0.0001368; 0.0036974]	Pa×s	[306.19; 600.59]
η	0.0036974	Pa×s	306.19	Joback Calculated Property
η	0.0014605	Pa×s	355.26	Joback Calculated Property
η	0.0007228	Pa×s	404.32	Joback Calculated Property
η	0.0004165	Pa×s	453.39	Joback Calculated Property
η	0.0002673	Pa×s	502.46	Joback Calculated Property
η	0.0001856	Pa×s	551.52	Joback Calculated Property
η	0.0001368	Pa×s	600.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Chlorobenzoic acid, 3-methylbutyl-2 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.
These property values are available through the Cheméo API. A free account gives you an access key.