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

InChI

InChI=1S/C12H15ClO2/c1-9(2)6-7-15-12(14)10-4-3-5-11(13)8-10/h3-5,8-9H,6-7H2,1-2H3

InChI Key

OAGLWNCLEPDCLB-UHFFFAOYSA-N

Formula

C12H15ClO2

SMILES

CC(C)CCOC(=O)c1cccc(Cl)c1

Molecular Weight¹

226.70

• 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	0.5966		Relay (1.0) Calculated Property
ΔfH°gas	-405.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.53	kJ/mol	Joback Calculated Property
ΔvapH°	72.77	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-4.58		Relay (1.0) Calculated Property
logPoct/wat	3.543		Crippen Calculated Property
McVol	175.860	ml/mol	McGowan Calculated Property
Pc	2315.84	kPa	Joback Calculated Property
Inp	[1569.00; 1589.00]
Inp	1570.00		NIST
Inp	1579.00		NIST
Inp	1589.00		NIST
Inp	1586.00		NIST
Inp	1569.00		NIST
Inp	1579.00		NIST
Inp	1586.00		NIST
Inp	1570.00		NIST
I	[2084.00; 2125.00]
I	2084.00		NIST
I	2102.00		NIST
I	2123.00		NIST
I	2125.00		NIST
I	2092.00		NIST
I	2117.00		NIST
I	2084.00		NIST
I	2125.00		NIST
Tboil	555.29	K	Relay (1.0) Calculated Property
Tc	756.76	K	Relay (1.0) Calculated Property
Tfus	253.60	K	Relay (1.0) Calculated Property
Vc	0.636	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	[417.52; 492.26]	J/mol×K	[601.03; 814.02]
Cp,gas	417.52	J/mol×K	601.03	Joback Calculated Property
Cp,gas	432.18	J/mol×K	636.53	Joback Calculated Property
Cp,gas	445.94	J/mol×K	672.03	Joback Calculated Property
Cp,gas	458.80	J/mol×K	707.52	Joback Calculated Property
Cp,gas	470.79	J/mol×K	743.02	Joback Calculated Property
Cp,gas	481.94	J/mol×K	778.52	Joback Calculated Property
Cp,gas	492.26	J/mol×K	814.02	Joback Calculated Property
η	[0.0001465; 0.0027451]	Pa×s	[321.19; 601.03]
η	0.0027451	Pa×s	321.19	Joback Calculated Property
η	0.0012359	Pa×s	367.83	Joback Calculated Property
η	0.0006659	Pa×s	414.47	Joback Calculated Property
η	0.0004066	Pa×s	461.11	Joback Calculated Property
η	0.0002718	Pa×s	507.75	Joback Calculated Property
η	0.0001945	Pa×s	554.39	Joback Calculated Property
η	0.0001465	Pa×s	601.03	Joback Calculated Property

Similar Compounds

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