Chemical Properties of 2-Chlorobenzoic acid, pentyl ester

InChI

InChI=1S/C12H15ClO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8H,2-3,6,9H2,1H3

InChI Key

SUCIUJIXAHNYGX-UHFFFAOYSA-N

Formula

C12H15ClO2

SMILES

CCCCCOC(=O)c1ccccc1Cl

Molecular Weight¹

226.70

Other Names

• Benzoic acid, 2-chloro, pentyl 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).
• 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	0.6360		Relay (1.0) Calculated Property
ΔfH°gas	-400.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.05	kJ/mol	Joback Calculated Property
ΔvapH°	73.10	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.54		Relay (1.0) Calculated Property
logPoct/wat	3.687		Crippen Calculated Property
McVol	175.860	ml/mol	McGowan Calculated Property
Pc	2298.11	kPa	Joback Calculated Property
Inp	[1611.00; 1644.30]
Inp	1617.00		NIST
Inp	1617.00		NIST
Inp	1627.00		NIST
Inp	1637.00		NIST
Inp	1630.00		NIST
Inp	1611.00		NIST
Inp	1622.00		NIST
Inp	1644.30		NIST
Inp	1630.00		NIST
Inp	1644.30		NIST
I	[2211.00; 2283.00]
I	2240.00		NIST
I	2249.00		NIST
I	Outlier 2283.00		NIST
I	2248.00		NIST
I	2211.00		NIST
I	2229.00		NIST
I	2248.00		NIST
I	2240.00		NIST
Tboil	556.13	K	Relay (1.0) Calculated Property
Tc	768.57	K	Relay (1.0) Calculated Property
Tfus	246.12	K	Relay (1.0) Calculated Property
Vc	0.648	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy 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	[417.09; 490.44]	J/mol×K	[601.47; 810.18]
Cp,gas	417.09	J/mol×K	601.47	Joback Calculated Property
Cp,gas	431.41	J/mol×K	636.26	Joback Calculated Property
Cp,gas	444.87	J/mol×K	671.04	Joback Calculated Property
Cp,gas	457.48	J/mol×K	705.83	Joback Calculated Property
Cp,gas	469.26	J/mol×K	740.61	Joback Calculated Property
Cp,gas	480.24	J/mol×K	775.40	Joback Calculated Property
Cp,gas	490.44	J/mol×K	810.18	Joback Calculated Property
η	[0.0001570; 0.0021181]	Pa×s	[336.19; 601.47]
η	0.0021181	Pa×s	336.19	Joback Calculated Property
η	0.0010669	Pa×s	380.40	Joback Calculated Property
η	0.0006199	Pa×s	424.62	Joback Calculated Property
η	0.0003990	Pa×s	468.83	Joback Calculated Property
η	0.0002771	Pa×s	513.04	Joback Calculated Property
η	0.0002039	Pa×s	557.26	Joback Calculated Property
η	0.0001570	Pa×s	601.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Chlorobenzoic acid, pentyl 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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