Chemical Properties of Benzoic acid, 4-chloro-, 1-methylethyl ester (CAS 22913-11-7)

InChI

InChI=1S/C10H11ClO2/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7H,1-2H3

InChI Key

VOLPFZRDHTWKTD-UHFFFAOYSA-N

Formula

C10H11ClO2

SMILES

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

Molecular Weight¹

198.65

CAS

22913-11-7

Other Names

• 4-Chlorobenzoic acid, isopropyl ester
• Benzoic acid, 4-chloro, isopropyl ester
• Isopropyl 4-chlorobenzoate

• 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	-378.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.35	kJ/mol	Joback Calculated Property
ΔvapH°	69.57	kJ/mol	Relay (1.0) Calculated Property
IE	9.22	eV	Relay (1.0) Calculated Property
log10WS	-3.63		Relay (1.0) Calculated Property
logPoct/wat	2.905		Crippen Calculated Property
McVol	147.680	ml/mol	McGowan Calculated Property
Inp	[1342.00; 1370.00]
Inp	1351.00		NIST
Inp	1356.00		NIST
Inp	Outlier 1370.00		NIST
Inp	1354.00		NIST
Inp	1342.00		NIST
Inp	1349.00		NIST
Inp	1354.00		NIST
Inp	1351.00		NIST
I	[1833.00; 1885.00]
I	1852.00		NIST
I	1870.00		NIST
I	1885.00		NIST
I	1878.00		NIST
I	1833.00		NIST
I	1860.00		NIST
I	1852.00		NIST
I	1878.00		NIST
Tboil	512.44	K	Relay (1.0) Calculated Property
Tfus	297.72	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	[323.01; 389.90]	J/mol×K	[555.27; 775.79]
Cp,gas	323.01	J/mol×K	555.27	Joback Calculated Property
Cp,gas	336.17	J/mol×K	592.02	Joback Calculated Property
Cp,gas	348.51	J/mol×K	628.78	Joback Calculated Property
Cp,gas	360.03	J/mol×K	665.53	Joback Calculated Property
Cp,gas	370.76	J/mol×K	702.28	Joback Calculated Property
Cp,gas	380.71	J/mol×K	739.04	Joback Calculated Property
Cp,gas	389.90	J/mol×K	775.79	Joback Calculated Property
η	[0.0001797; 0.0030652]	Pa×s	[298.65; 555.27]
η	0.0030652	Pa×s	298.65	Joback Calculated Property
η	0.0014208	Pa×s	341.42	Joback Calculated Property
η	0.0007816	Pa×s	384.19	Joback Calculated Property
η	0.0004846	Pa×s	426.96	Joback Calculated Property
η	0.0003278	Pa×s	469.73	Joback Calculated Property
η	0.0002367	Pa×s	512.50	Joback Calculated Property
η	0.0001797	Pa×s	555.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-chloro-, 1-methylethyl 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.