Chemical Properties of 2-Chlorobenzoic acid, heptyl ester (CAS 10276-86-5)

InChI

InChI=1S/C14H19ClO2/c1-2-3-4-5-8-11-17-14(16)12-9-6-7-10-13(12)15/h6-7,9-10H,2-5,8,11H2,1H3

InChI Key

AZDUVJGZVLGFLA-UHFFFAOYSA-N

Formula

C14H19ClO2

SMILES

CCCCCCCOC(=O)c1ccccc1Cl

Molecular Weight¹

254.75

CAS

10276-86-5

Other Names

• Heptyl 2-chlorobenzoate
• Benzoic acid, 2-chloro, heptyl 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	0.7226		Relay (1.0) Calculated Property
ΔfH°gas	-443.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.65	kJ/mol	Joback Calculated Property
ΔvapH°	80.82	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.42		Relay (1.0) Calculated Property
logPoct/wat	4.467		Crippen Calculated Property
McVol	204.040	ml/mol	McGowan Calculated Property
Pc	1998.33	kPa	Joback Calculated Property
Inp	[1816.00; 1861.90]
Inp	1826.00		NIST
Inp	1816.00		NIST
Inp	1826.00		NIST
Inp	1836.00		NIST
Inp	1841.00		NIST
Inp	1818.00		NIST
Inp	1831.00		NIST
Inp	1861.90		NIST
Inp	1861.90		NIST
I	[2425.00; 2475.00]
I	2452.00		NIST
I	2438.00		NIST
I	2452.00		NIST
I	2475.00		NIST
I	2459.00		NIST
I	2425.00		NIST
I	2446.00		NIST
I	2459.00		NIST
Tboil	582.15	K	Relay (1.0) Calculated Property
Tc	791.97	K	Relay (1.0) Calculated Property
Tfus	257.69	K	Relay (1.0) Calculated Property
Vc	0.760	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	[522.84; 600.85]	J/mol×K	[665.10; 869.77]
Cp,gas	522.84	J/mol×K	665.10	Joback Calculated Property
Cp,gas	537.98	J/mol×K	699.21	Joback Calculated Property
Cp,gas	552.23	J/mol×K	733.32	Joback Calculated Property
Cp,gas	565.61	J/mol×K	767.43	Joback Calculated Property
Cp,gas	578.16	J/mol×K	801.55	Joback Calculated Property
Cp,gas	589.90	J/mol×K	835.66	Joback Calculated Property
Cp,gas	600.85	J/mol×K	869.77	Joback Calculated Property
η	[0.0001398; 0.0013958]	Pa×s	[388.56; 665.10]
η	0.0013958	Pa×s	388.56	Joback Calculated Property
η	0.0007761	Pa×s	434.65	Joback Calculated Property
η	0.0004830	Pa×s	480.74	Joback Calculated Property
η	0.0003266	Pa×s	526.83	Joback Calculated Property
η	0.0002352	Pa×s	572.92	Joback Calculated Property
η	0.0001778	Pa×s	619.01	Joback Calculated Property
η	0.0001398	Pa×s	665.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Chlorobenzoic acid, heptyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.