Chemical Properties of Benzoic acid, 4-chloro, 1,2-dimethylpropyl ester

InChI

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

InChI Key

OMYRCAJCAGZMSM-UHFFFAOYSA-N

Formula

C12H15ClO2

SMILES

CC(C)C(C)OC(=O)c1ccc(Cl)cc1

Molecular Weight¹

226.70

• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-419.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.01	kJ/mol	Joback Calculated Property
ΔvapH°	74.11	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-4.22		Relay (1.0) Calculated Property
logPoct/wat	3.541		Crippen Calculated Property
McVol	175.860	ml/mol	McGowan Calculated Property
Inp	[1515.00; 1535.00]
Inp	1518.00		NIST
Inp	1518.00		NIST
Inp	1527.00		NIST
Inp	1535.00		NIST
Inp	1534.00		NIST
Inp	1515.00		NIST
Inp	1526.00		NIST
Inp	1534.00		NIST
I	[1995.00; 2032.00]
I	1996.00		NIST
I	1996.00		NIST
I	2014.00		NIST
I	2032.00		NIST
I	2030.00		NIST
I	1995.00		NIST
I	2017.00		NIST
I	2030.00		NIST
Tboil	546.91	K	Relay (1.0) Calculated Property
Tfus	304.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[417.94; 494.12]	J/mol×K	[600.59; 818.01]
Cp,gas	417.94	J/mol×K	600.59	Joback Calculated Property
Cp,gas	432.96	J/mol×K	636.83	Joback Calculated Property
Cp,gas	447.03	J/mol×K	673.06	Joback Calculated Property
Cp,gas	460.15	J/mol×K	709.30	Joback Calculated Property
Cp,gas	472.36	J/mol×K	745.54	Joback Calculated Property
Cp,gas	483.67	J/mol×K	781.77	Joback Calculated Property
Cp,gas	494.12	J/mol×K	818.01	Joback Calculated Property
η	[0.0001368; 0.0036974]	Pa×s	[306.19; 600.59]
η	0.0036974	Pa×s	306.19	Joback Calculated Property
η	0.0014605	Pa×s	355.26	Joback Calculated Property
η	0.0007228	Pa×s	404.32	Joback Calculated Property
η	0.0004165	Pa×s	453.39	Joback Calculated Property
η	0.0002673	Pa×s	502.46	Joback Calculated Property
η	0.0001856	Pa×s	551.52	Joback Calculated Property
η	0.0001368	Pa×s	600.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-chloro, 1,2-dimethylpropyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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