Chemical Properties of 5-Bromovaleric acid, 4-cyanophenyl ester

InChI

InChI=1S/C12H12BrNO2/c13-8-2-1-3-12(15)16-11-6-4-10(9-14)5-7-11/h4-7H,1-3,8H2

InChI Key

YBQWTJJVCQTMTG-UHFFFAOYSA-N

Formula

C12H12BrNO2

SMILES

N#Cc1ccc(OC(=O)CCCCBr)cc1

Molecular Weight¹

282.14

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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°	31.65	kJ/mol	Joback Calculated Property
IE	9.20	eV	Relay (1.0) Calculated Property
logPoct/wat	3.029		Crippen Calculated Property
McVol	182.500	ml/mol	McGowan Calculated Property
Inp	[2013.00; 2013.00]
Inp	2013.00		NIST
Inp	2013.00		NIST
Tboil	612.90	K	Relay (1.0) Calculated Property
Tfus	347.62	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	[450.71; 504.18]	J/mol×K	[732.28; 961.23]
Cp,gas	450.71	J/mol×K	732.28	Joback Calculated Property
Cp,gas	461.70	J/mol×K	770.44	Joback Calculated Property
Cp,gas	471.81	J/mol×K	808.60	Joback Calculated Property
Cp,gas	481.08	J/mol×K	846.75	Joback Calculated Property
Cp,gas	489.54	J/mol×K	884.91	Joback Calculated Property
Cp,gas	497.23	J/mol×K	923.07	Joback Calculated Property
Cp,gas	504.18	J/mol×K	961.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Bromovaleric acid, 4-cyanophenyl 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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