Chemical Properties of 4-Chlorobenzoic acid, propyl ester (CAS 25800-30-0)

InChI

InChI=1S/C10H11ClO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3

InChI Key

BLEFFSGNRQPNCA-UHFFFAOYSA-N

Formula

C10H11ClO2

SMILES

CCCOC(=O)c1ccc(Cl)cc1

Molecular Weight¹

198.65

CAS

25800-30-0

Other Names

• Propyl 4-chlorobenzoate
• Benzoic acid, 4-chloro, propyl 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	0.5539		Relay (1.0) Calculated Property
ΔfH°gas	-365.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.87	kJ/mol	Joback Calculated Property
ΔvapH°	68.58	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-3.95		Relay (1.0) Calculated Property
logPoct/wat	2.907		Crippen Calculated Property
McVol	147.680	ml/mol	McGowan Calculated Property
Pc	2787.66	kPa	Joback Calculated Property
Inp	[1406.00; 1434.00]
Inp	1420.00		NIST
Inp	1419.00		NIST
Inp	1428.00		NIST
Inp	1434.00		NIST
Inp	1420.00		NIST
Inp	1406.00		NIST
Inp	1415.00		NIST
Inp	1419.00		NIST
I	[1912.00; 2001.00]
I	1970.00		NIST
I	1974.00		NIST
I	2001.00		NIST
I	1948.00		NIST
I	1912.00		NIST
I	1934.00		NIST
I	1948.00		NIST
Tboil	539.24	K	Relay (1.0) Calculated Property
Tc	727.76	K	Relay (1.0) Calculated Property
Tfus	288.73	K	Relay (1.0) Calculated Property
Vc	0.540	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	[322.64; 388.11]	J/mol×K	[555.71; 771.46]
Cp,gas	322.64	J/mol×K	555.71	Joback Calculated Property
Cp,gas	335.45	J/mol×K	591.67	Joback Calculated Property
Cp,gas	347.49	J/mol×K	627.63	Joback Calculated Property
Cp,gas	358.75	J/mol×K	663.59	Joback Calculated Property
Cp,gas	369.26	J/mol×K	699.54	Joback Calculated Property
Cp,gas	379.04	J/mol×K	735.50	Joback Calculated Property
Cp,gas	388.11	J/mol×K	771.46	Joback Calculated Property
η	[0.0001914; 0.0023164]	Pa×s	[313.65; 555.71]
η	0.0023164	Pa×s	313.65	Joback Calculated Property
η	0.0012065	Pa×s	353.99	Joback Calculated Property
η	0.0007181	Pa×s	394.34	Joback Calculated Property
η	0.0004706	Pa×s	434.68	Joback Calculated Property
η	0.0003314	Pa×s	475.02	Joback Calculated Property
η	0.0002465	Pa×s	515.37	Joback Calculated Property
η	0.0001914	Pa×s	555.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Chlorobenzoic acid, propyl 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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