Chemical Properties of 4-Chlorobenzoic acid, 2-methylpropyl ester

InChI

InChI=1S/C11H13ClO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3

InChI Key

BWLDEQAGSZRTIV-UHFFFAOYSA-N

Formula

C11H13ClO2

SMILES

CC(C)COC(=O)c1ccc(Cl)cc1

Molecular Weight¹

212.68

Other Names

• Isobutyl 4-chlorobenzoate
• Benzoic acid, 4-chloro, isobutyl ester

• 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	0.5685		Relay (1.0) Calculated Property
ΔfH°gas	-394.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.94	kJ/mol	Joback Calculated Property
ΔvapH°	70.58	kJ/mol	Relay (1.0) Calculated Property
IE	9.26	eV	Relay (1.0) Calculated Property
log10WS	-4.24		Relay (1.0) Calculated Property
logPoct/wat	3.153		Crippen Calculated Property
McVol	161.770	ml/mol	McGowan Calculated Property
Pc	2545.61	kPa	Joback Calculated Property
Inp	[1463.00; 1489.00]
Inp	1467.00		NIST
Inp	1477.00		NIST
Inp	1489.00		NIST
Inp	1480.00		NIST
Inp	1463.00		NIST
Inp	1473.00		NIST
Inp	1480.00		NIST
Inp	1467.00		NIST
I	[1973.00; 2012.00]
I	1975.00		NIST
I	1994.00		NIST
I	2012.00		NIST
I	2009.00		NIST
I	1973.00		NIST
I	1994.00		NIST
Tboil	548.93	K	Relay (1.0) Calculated Property
Tc	739.53	K	Relay (1.0) Calculated Property
Tfus	297.50	K	Relay (1.0) Calculated Property
Vc	0.588	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	[369.44; 440.57]	J/mol×K	[578.15; 794.81]
Cp,gas	369.44	J/mol×K	578.15	Joback Calculated Property
Cp,gas	383.41	J/mol×K	614.26	Joback Calculated Property
Cp,gas	396.51	J/mol×K	650.37	Joback Calculated Property
Cp,gas	408.76	J/mol×K	686.48	Joback Calculated Property
Cp,gas	420.17	J/mol×K	722.59	Joback Calculated Property
Cp,gas	430.77	J/mol×K	758.70	Joback Calculated Property
Cp,gas	440.57	J/mol×K	794.81	Joback Calculated Property
η	[0.0001628; 0.0029153]	Pa×s	[309.92; 578.15]
η	0.0029153	Pa×s	309.92	Joback Calculated Property
η	0.0013312	Pa×s	354.62	Joback Calculated Property
η	0.0007245	Pa×s	399.33	Joback Calculated Property
η	0.0004456	Pa×s	444.03	Joback Calculated Property
η	0.0002996	Pa×s	488.74	Joback Calculated Property
η	0.0002153	Pa×s	533.44	Joback Calculated Property
η	0.0001628	Pa×s	578.15	Joback Calculated Property

Similar Compounds

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