Chemical Properties of Benzoic acid, 3-chloro, hexyl ester

InChI

InChI=1S/C13H17ClO2/c1-2-3-4-5-9-16-13(15)11-7-6-8-12(14)10-11/h6-8,10H,2-5,9H2,1H3

InChI Key

WIOHDOZCKINPRO-UHFFFAOYSA-N

Formula

C13H17ClO2

SMILES

CCCCCCOC(=O)c1cccc(Cl)c1

Molecular Weight¹

240.73

Other Names

• Benzoic acid, 3-chloro, hexyl 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	0.6803		Relay (1.0) Calculated Property
ΔfH°gas	-421.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.64	kJ/mol	Joback Calculated Property
ΔvapH°	77.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-5.24		Relay (1.0) Calculated Property
logPoct/wat	4.077		Crippen Calculated Property
McVol	189.950	ml/mol	McGowan Calculated Property
Pc	2100.34	kPa	Joback Calculated Property
Inp	[1712.00; 1756.00]
Inp	1714.00		NIST
Inp	1723.00		NIST
Inp	1732.00		NIST
Inp	1756.00		NIST
Inp	1731.00		NIST
Inp	1712.00		NIST
Inp	1722.00		NIST
Inp	1756.00		NIST
Inp	1714.00		NIST
I	[2225.00; 2295.00]
I	2251.00		NIST
I	2263.00		NIST
I	Outlier 2295.00		NIST
I	2264.00		NIST
I	2225.00		NIST
I	2244.00		NIST
I	2251.00		NIST
I	2264.00		NIST
Tboil	573.42	K	Relay (1.0) Calculated Property
Tc	774.91	K	Relay (1.0) Calculated Property
Tfus	253.80	K	Relay (1.0) Calculated Property
Vc	0.703	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	[466.70; 543.14]	J/mol×K	[624.35; 829.88]
Cp,gas	466.70	J/mol×K	624.35	Joback Calculated Property
Cp,gas	481.62	J/mol×K	658.60	Joback Calculated Property
Cp,gas	495.63	J/mol×K	692.86	Joback Calculated Property
Cp,gas	508.77	J/mol×K	727.11	Joback Calculated Property
Cp,gas	521.05	J/mol×K	761.37	Joback Calculated Property
Cp,gas	532.50	J/mol×K	795.62	Joback Calculated Property
Cp,gas	543.14	J/mol×K	829.88	Joback Calculated Property
η	[0.0001408; 0.0019960]	Pa×s	[347.46; 624.35]
η	0.0019960	Pa×s	347.46	Joback Calculated Property
η	0.0009901	Pa×s	393.61	Joback Calculated Property
η	0.0005690	Pa×s	439.76	Joback Calculated Property
η	0.0003633	Pa×s	485.90	Joback Calculated Property
η	0.0002507	Pa×s	532.05	Joback Calculated Property
η	0.0001836	Pa×s	578.20	Joback Calculated Property
η	0.0001408	Pa×s	624.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-chloro, hexyl 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.
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.