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

InChI

InChI=1S/C18H27ClO2/c1-2-3-4-5-6-7-8-9-10-14-21-18(20)16-12-11-13-17(19)15-16/h11-13,15H,2-10,14H2,1H3

InChI Key

GGRPNDNQLZLCGS-UHFFFAOYSA-N

Formula

C18H27ClO2

SMILES

CCCCCCCCCCCOC(=O)c1cccc(Cl)c1

Molecular Weight¹

310.86

• 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	0.8825		Relay (1.0) Calculated Property
ΔfH°gas	-528.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.01	kJ/mol	Joback Calculated Property
ΔvapH°	96.66	kJ/mol	Relay (1.0) Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
log10WS	-6.83		Relay (1.0) Calculated Property
logPoct/wat	6.028		Crippen Calculated Property
McVol	260.400	ml/mol	McGowan Calculated Property
Pc	1455.68	kPa	Joback Calculated Property
Inp	[2208.00; 2253.00]
Inp	2208.00		NIST
Inp	2218.00		NIST
Inp	2228.00		NIST
Inp	2253.00		NIST
Inp	2230.00		NIST
Inp	2242.00		NIST
Inp	2253.00		NIST
Inp	2208.00		NIST
I	[2753.00; 2802.00]
I	2802.00		NIST
I	2753.00		NIST
I	2768.00		NIST
I	2792.00		NIST
I	2802.00		NIST
I	2766.00		NIST
I	2786.00		NIST
I	2753.00		NIST
Tboil	619.21	K	Relay (1.0) Calculated Property
Tc	822.34	K	Relay (1.0) Calculated Property
Tfus	286.21	K	Relay (1.0) Calculated Property
Vc	0.980	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	[741.39; 826.67]	J/mol×K	[756.62; 953.54]
Cp,gas	741.39	J/mol×K	756.62	Joback Calculated Property
Cp,gas	757.96	J/mol×K	789.44	Joback Calculated Property
Cp,gas	773.55	J/mol×K	822.26	Joback Calculated Property
Cp,gas	788.18	J/mol×K	855.08	Joback Calculated Property
Cp,gas	801.89	J/mol×K	887.90	Joback Calculated Property
Cp,gas	814.71	J/mol×K	920.72	Joback Calculated Property
Cp,gas	826.67	J/mol×K	953.54	Joback Calculated Property
η	[0.0000856; 0.0010302]	Pa×s	[433.64; 756.62]
η	0.0010302	Pa×s	433.64	Joback Calculated Property
η	0.0005413	Pa×s	487.47	Joback Calculated Property
η	0.0003232	Pa×s	541.30	Joback Calculated Property
η	0.0002119	Pa×s	595.13	Joback Calculated Property
η	0.0001490	Pa×s	648.96	Joback Calculated Property
η	0.0001106	Pa×s	702.79	Joback Calculated Property
η	0.0000856	Pa×s	756.62	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-chloro, undecyl 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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