Chemical Properties of 2-Chlorobenzoic acid, pentyl ester (CAS 70086-68-9)

InChI

InChI=1S/C12H15ClO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8H,2-3,6,9H2,1H3

InChI Key

SUCIUJIXAHNYGX-UHFFFAOYSA-N

Formula

C12H15ClO2

SMILES

CCCCCOC(=O)c1ccccc1Cl

Molecular Weight¹

226.70

CAS

70086-68-9

Other Names

• Benzoic acid, 2-chloro, pentyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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
ΔfG°	-92.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-326.49	kJ/mol	Joback Calculated Property
ΔfusH°	27.47	kJ/mol	Joback Calculated Property
ΔvapH°	58.79	kJ/mol	Joback Calculated Property
log10WS	-4.07		Crippen Calculated Property
logPoct/wat	3.687		Crippen Calculated Property
McVol	175.860	ml/mol	McGowan Calculated Property
Pc	2391.19	kPa	Joback Calculated Property
Inp	[1611.00; 1644.30]
Inp	1617.00		NIST
Inp	1630.00		NIST
Inp	1617.00		NIST
Inp	1627.00		NIST
Inp	1637.00		NIST
Inp	1630.00		NIST
Inp	1611.00		NIST
Inp	1622.00		NIST
Inp	1644.30		NIST
Inp	1644.30		NIST
I	[2211.00; 2283.00]
I	2248.00		NIST
I	2240.00		NIST
I	2240.00		NIST
I	2249.00		NIST
I	Outlier 2283.00		NIST
I	2248.00		NIST
I	2211.00		NIST
I	2229.00		NIST
Tboil	619.34	K	Joback Calculated Property
Tc	830.22	K	Joback Calculated Property
Tfus	366.02	K	Joback Calculated Property
Vc	0.672	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[421.33; 493.53]	J/mol×K	[619.34; 830.22]
Cp,gas	421.33	J/mol×K	619.34	Joback Calculated Property
Cp,gas	435.34	J/mol×K	654.49	Joback Calculated Property
Cp,gas	448.54	J/mol×K	689.63	Joback Calculated Property
Cp,gas	460.94	J/mol×K	724.78	Joback Calculated Property
Cp,gas	472.56	J/mol×K	759.93	Joback Calculated Property
Cp,gas	483.41	J/mol×K	795.07	Joback Calculated Property
Cp,gas	493.53	J/mol×K	830.22	Joback Calculated Property
η	[0.0001735; 0.0015544]	Pa×s	[366.02; 619.34]
η	0.0015544	Pa×s	366.02	Joback Calculated Property
η	0.0008929	Pa×s	408.24	Joback Calculated Property
η	0.0005690	Pa×s	450.46	Joback Calculated Property
η	0.0003918	Pa×s	492.68	Joback Calculated Property
η	0.0002861	Pa×s	534.90	Joback Calculated Property
η	0.0002188	Pa×s	577.12	Joback Calculated Property
η	0.0001735	Pa×s	619.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Chlorobenzoic acid, pentyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.