Chemical Properties of 3-Bromobenzoic acid, 2-methylpentyl ester

InChI

InChI=1S/C13H17BrO2/c1-3-5-10(2)9-16-13(15)11-6-4-7-12(14)8-11/h4,6-8,10H,3,5,9H2,1-2H3

InChI Key

VFPGFAUNHBHMLT-UHFFFAOYSA-N

Formula

C13H17BrO2

SMILES

CCCC(C)COC(=O)c1cccc(Br)c1

Molecular Weight¹

285.18

• 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).
• 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.
• 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	-390.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.21	kJ/mol	Joback Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-5.36		Relay (1.0) Calculated Property
logPoct/wat	4.042		Crippen Calculated Property
McVol	195.210	ml/mol	McGowan Calculated Property
Pc	2338.29	kPa	Joback Calculated Property
Inp	[1843.00; 1843.00]
Inp	1843.00		NIST
Inp	1843.00		NIST
Tboil	587.36	K	Relay (1.0) Calculated Property
Tfus	250.33	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of vaporization at standard conditions, 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	[480.81; 555.91]	J/mol×K	[652.64; 870.15]
Cp,gas	480.81	J/mol×K	652.64	Joback Calculated Property
Cp,gas	495.70	J/mol×K	688.89	Joback Calculated Property
Cp,gas	509.59	J/mol×K	725.14	Joback Calculated Property
Cp,gas	522.53	J/mol×K	761.39	Joback Calculated Property
Cp,gas	534.53	J/mol×K	797.64	Joback Calculated Property
Cp,gas	545.65	J/mol×K	833.89	Joback Calculated Property
Cp,gas	555.91	J/mol×K	870.15	Joback Calculated Property
η	[0.0001272; 0.0019632]	Pa×s	[362.34; 652.64]
η	0.0019632	Pa×s	362.34	Joback Calculated Property
η	0.0009511	Pa×s	410.72	Joback Calculated Property
η	0.0005368	Pa×s	459.11	Joback Calculated Property
η	0.0003379	Pa×s	507.49	Joback Calculated Property
η	0.0002306	Pa×s	555.87	Joback Calculated Property
η	0.0001672	Pa×s	604.26	Joback Calculated Property
η	0.0001272	Pa×s	652.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Bromobenzoic acid, 2-methylpentyl 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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