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

InChI

InChI=1S/C11H13ClO2/c1-3-8(2)14-11(13)9-4-6-10(12)7-5-9/h4-8H,3H2,1-2H3

InChI Key

XQYCLIPXEPYRON-UHFFFAOYSA-N

Formula

C11H13ClO2

SMILES

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

Molecular Weight¹

212.68

Other Names

• Benzoic acid, 4-chloro, 1-methylpropyl 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).
• 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	-405.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.94	kJ/mol	Joback Calculated Property
ΔvapH°	71.74	kJ/mol	Relay (1.0) Calculated Property
IE	9.20	eV	Relay (1.0) Calculated Property
log10WS	-3.93		Relay (1.0) Calculated Property
logPoct/wat	3.295		Crippen Calculated Property
McVol	161.770	ml/mol	McGowan Calculated Property
Inp	[1441.00; 1465.00]
Inp	1446.00		NIST
Inp	1456.00		NIST
Inp	1465.00		NIST
Inp	1460.00		NIST
Inp	1441.00		NIST
Inp	1451.00		NIST
Inp	1446.00		NIST
I	[1935.00; 1975.00]
I	1939.00		NIST
I	1958.00		NIST
I	1975.00		NIST
I	1969.00		NIST
I	1935.00		NIST
I	1957.00		NIST
I	1969.00		NIST
Tboil	536.41	K	Relay (1.0) Calculated Property
Tfus	278.10	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[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-butyl 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

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