Chemical Properties of Benzoic acid, 4-chloro-, butyl ester (CAS 27942-64-9)

InChI

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

InChI Key

PBPVJPWUWLGOEC-UHFFFAOYSA-N

Formula

C11H13ClO2

SMILES

CCCCOC(=O)c1ccc(Cl)cc1

Molecular Weight¹

212.67

CAS

27942-64-9

Other Names

• 4-Chlorobenzoic acid, butyl ester
• Butyl 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	0.5987		Relay (1.0) Calculated Property
ΔfH°gas	-383.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.46	kJ/mol	Joback Calculated Property
ΔvapH°	72.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-4.37		Relay (1.0) Calculated Property
logPoct/wat	3.297		Crippen Calculated Property
McVol	161.770	ml/mol	McGowan Calculated Property
Pc	2525.19	kPa	Joback Calculated Property
Inp	[1508.00; 1539.00]
Inp	1518.00		NIST
Inp	1528.00		NIST
Inp	1539.00		NIST
Inp	1524.00		NIST
Inp	1508.00		NIST
Inp	1518.00		NIST
Inp	1524.00		NIST
Inp	1518.00		NIST
I	[2017.00; 2102.00]
I	2065.00		NIST
I	2073.00		NIST
I	2102.00		NIST
I	2057.00		NIST
I	2017.00		NIST
I	2038.00		NIST
Tboil	550.09	K	Relay (1.0) Calculated Property
Tc	744.04	K	Relay (1.0) Calculated Property
Tfus	269.77	K	Relay (1.0) Calculated Property
Vc	0.592	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	[369.04; 438.75]	J/mol×K	[578.59; 790.73]
Cp,gas	369.04	J/mol×K	578.59	Joback Calculated Property
Cp,gas	382.66	J/mol×K	613.95	Joback Calculated Property
Cp,gas	395.46	J/mol×K	649.30	Joback Calculated Property
Cp,gas	407.45	J/mol×K	684.66	Joback Calculated Property
Cp,gas	418.65	J/mol×K	720.02	Joback Calculated Property
Cp,gas	429.08	J/mol×K	755.37	Joback Calculated Property
Cp,gas	438.75	J/mol×K	790.73	Joback Calculated Property
η	[0.0001740; 0.0022266]	Pa×s	[324.92; 578.59]
η	0.0022266	Pa×s	324.92	Joback Calculated Property
η	0.0011399	Pa×s	367.20	Joback Calculated Property
η	0.0006701	Pa×s	409.48	Joback Calculated Property
η	0.0004351	Pa×s	451.75	Joback Calculated Property
η	0.0003042	Pa×s	494.03	Joback Calculated Property
η	0.0002250	Pa×s	536.31	Joback Calculated Property
η	0.0001740	Pa×s	578.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-chloro-, butyl 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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