Chemical Properties of 4-Bromobutyric acid, 4-benzyloxyphenyl ester

InChI

InChI=1S/C17H17BrO3/c18-12-4-7-17(19)21-16-10-8-15(9-11-16)20-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2

InChI Key

NDYIZAFRVHKCHC-UHFFFAOYSA-N

Formula

C17H17BrO3

SMILES

O=C(CCCBr)Oc1ccc(OCc2ccccc2)cc1

Molecular Weight¹

349.22

• 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).
• IE : Ionization energy (eV).
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	38.32	kJ/mol	Joback Calculated Property
IE	8.26	eV	Relay (1.0) Calculated Property
logPoct/wat	4.346		Crippen Calculated Property
McVol	233.680	ml/mol	McGowan Calculated Property
Inp	[2568.00; 2568.00]
Inp	2568.00		NIST
Inp	2568.00		NIST
Tboil	667.40	K	Relay (1.0) Calculated Property
Tfus	332.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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, Log10 of Water solubility in mol/l 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	[631.63; 697.79]	J/mol×K	[793.70; 1028.29]
Cp,gas	631.63	J/mol×K	793.70	Joback Calculated Property
Cp,gas	645.65	J/mol×K	832.80	Joback Calculated Property
Cp,gas	658.41	J/mol×K	871.90	Joback Calculated Property
Cp,gas	669.95	J/mol×K	911.00	Joback Calculated Property
Cp,gas	680.33	J/mol×K	950.09	Joback Calculated Property
Cp,gas	689.59	J/mol×K	989.19	Joback Calculated Property
Cp,gas	697.79	J/mol×K	1028.29	Joback Calculated Property
η	[0.0000623; 0.0006535]	Pa×s	[471.07; 793.70]
η	0.0006535	Pa×s	471.07	Joback Calculated Property
η	0.0003614	Pa×s	524.84	Joback Calculated Property
η	0.0002232	Pa×s	578.61	Joback Calculated Property
η	0.0001496	Pa×s	632.38	Joback Calculated Property
η	0.0001067	Pa×s	686.16	Joback Calculated Property
η	0.0000800	Pa×s	739.93	Joback Calculated Property
η	0.0000623	Pa×s	793.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Bromobutyric acid, 4-benzyloxyphenyl 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.
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