Chemical Properties of 4-Bromobutyric acid, 3,5-dimethylphenyl ester

InChI

InChI=1S/C12H15BrO2/c1-9-6-10(2)8-11(7-9)15-12(14)4-3-5-13/h6-8H,3-5H2,1-2H3

InChI Key

AQZLOSMCHRIGGX-UHFFFAOYSA-N

Formula

C12H15BrO2

SMILES

Cc1cc(C)cc(OC(=O)CCCBr)c1

Molecular Weight¹

271.15

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	29.75	kJ/mol	Joback Calculated Property
log10WS	-4.11		Relay (1.0) Calculated Property
logPoct/wat	3.384		Crippen Calculated Property
McVol	181.120	ml/mol	McGowan Calculated Property
Inp	[1760.00; 1760.00]
Inp	1760.00		NIST
Inp	1760.00		NIST
Tboil	578.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[429.27; 499.40]	J/mol×K	[635.18; 853.04]
Cp,gas	429.27	J/mol×K	635.18	Joback Calculated Property
Cp,gas	443.07	J/mol×K	671.49	Joback Calculated Property
Cp,gas	456.00	J/mol×K	707.80	Joback Calculated Property
Cp,gas	468.07	J/mol×K	744.11	Joback Calculated Property
Cp,gas	479.31	J/mol×K	780.42	Joback Calculated Property
Cp,gas	489.75	J/mol×K	816.73	Joback Calculated Property
Cp,gas	499.40	J/mol×K	853.04	Joback Calculated Property
η	[0.0001526; 0.0013540]	Pa×s	[378.59; 635.18]
η	0.0013540	Pa×s	378.59	Joback Calculated Property
η	0.0007824	Pa×s	421.36	Joback Calculated Property
η	0.0005002	Pa×s	464.12	Joback Calculated Property
η	0.0003449	Pa×s	506.89	Joback Calculated Property
η	0.0002519	Pa×s	549.65	Joback Calculated Property
η	0.0001926	Pa×s	592.42	Joback Calculated Property
η	0.0001526	Pa×s	635.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Bromobutyric acid, 3,5-dimethylphenyl 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

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.