Chemical Properties of 2-Chlorobenzoic acid, octyl ester (CAS 97221-94-8)

InChI

InChI=1S/C15H21ClO2/c1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h7-8,10-11H,2-6,9,12H2,1H3

InChI Key

MBYHWDNNJFEZEI-UHFFFAOYSA-N

Formula

C15H21ClO2

SMILES

CCCCCCCCOC(=O)c1ccccc1Cl

Molecular Weight¹

268.78

CAS

97221-94-8

Other Names

• Benzoic acid, 2-chloro, octyl 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	0.7636		Relay (1.0) Calculated Property
ΔfH°gas	-464.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.82	kJ/mol	Joback Calculated Property
ΔvapH°	84.58	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.75		Relay (1.0) Calculated Property
logPoct/wat	4.857		Crippen Calculated Property
McVol	218.130	ml/mol	McGowan Calculated Property
Pc	1774.35	kPa	Joback Calculated Property
Inp	[1915.00; 1941.00]
Inp	1925.00		NIST
Inp	1915.00		NIST
Inp	1925.00		NIST
Inp	1936.00		NIST
Inp	1941.00		NIST
Inp	1922.00		NIST
Inp	1936.00		NIST
Inp	1941.00		NIST
I	[2532.00; 2575.00]
I	2555.00		NIST
I	2539.00		NIST
I	2555.00		NIST
I	2575.00		NIST
I	2566.00		NIST
I	2532.00		NIST
I	2556.00		NIST
I	2566.00		NIST
Tboil	591.56	K	Relay (1.0) Calculated Property
Tc	802.27	K	Relay (1.0) Calculated Property
Tfus	264.14	K	Relay (1.0) Calculated Property
Vc	0.816	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	[570.23; 651.46]	J/mol×K	[670.11; 870.15]
Cp,gas	570.23	J/mol×K	670.11	Joback Calculated Property
Cp,gas	586.07	J/mol×K	703.45	Joback Calculated Property
Cp,gas	600.95	J/mol×K	736.79	Joback Calculated Property
Cp,gas	614.90	J/mol×K	770.13	Joback Calculated Property
Cp,gas	627.96	J/mol×K	803.47	Joback Calculated Property
Cp,gas	640.13	J/mol×K	836.81	Joback Calculated Property
Cp,gas	651.46	J/mol×K	870.15	Joback Calculated Property
η	[0.0001114; 0.0017300]	Pa×s	[370.00; 670.11]
η	0.0017300	Pa×s	370.00	Joback Calculated Property
η	0.0008342	Pa×s	420.02	Joback Calculated Property
η	0.0004698	Pa×s	470.04	Joback Calculated Property
η	0.0002955	Pa×s	520.06	Joback Calculated Property
η	0.0002016	Pa×s	570.07	Joback Calculated Property
η	0.0001463	Pa×s	620.09	Joback Calculated Property
η	0.0001114	Pa×s	670.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Chlorobenzoic acid, octyl 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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