Chemical Properties of Octyl 3-chlorobenzoate

InChI

InChI=1S/C15H21ClO2/c1-2-3-4-5-6-7-11-18-15(17)13-9-8-10-14(16)12-13/h8-10,12H,2-7,11H2,1H3

InChI Key

WQNBXKKGVGKFPV-UHFFFAOYSA-N

Formula

C15H21ClO2

SMILES

CCCCCCCCOC(=O)c1cccc(Cl)c1

Molecular Weight¹

268.78

Other Names

• Benzoic acid, 3-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).
• 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	0.7643		Relay (1.0) Calculated Property
ΔfH°gas	-463.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.82	kJ/mol	Joback Calculated Property
ΔvapH°	84.86	kJ/mol	Relay (1.0) Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
log10WS	-5.96		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	[1911.00; 1966.00]
Inp	1920.00		NIST
Inp	1911.00		NIST
Inp	1920.00		NIST
Inp	1931.00		NIST
Inp	1966.00		NIST
Inp	1938.00		NIST
Inp	1917.00		NIST
Inp	1930.00		NIST
Inp	1920.00		NIST
Inp	1966.00		NIST
I	[2440.00; 2489.00]
I	2466.00		NIST
I	2453.00		NIST
I	2466.00		NIST
I	2489.00		NIST
I	2477.00		NIST
I	2440.00		NIST
I	2463.00		NIST
I	2466.00		NIST
I	2477.00		NIST
Tboil	596.25	K	Relay (1.0) Calculated Property
Tc	797.13	K	Relay (1.0) Calculated Property
Tfus	265.80	K	Relay (1.0) Calculated Property
Vc	0.815	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	[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 Octyl 3-chlorobenzoate.

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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