Chemical Properties of 5-Bromovaleric acid, but-3-yn-2-yl ester

InChI

InChI=1S/C9H13BrO2/c1-3-8(2)12-9(11)6-4-5-7-10/h1,8H,4-7H2,2H3

InChI Key

QQDZXNCLKIJSHT-UHFFFAOYSA-N

Formula

C9H13BrO2

SMILES

C#CC(C)OC(=O)CCCCBr

Molecular Weight¹

233.10

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.23; 443.68]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.04040e+01
Coefficient B			7.54220e-01
Coefficient C			-4.41730e-04
Coefficient D			9.07900e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.23	J/mol×K	273.00	Calculated Property
Cp,gas	255.96	J/mol×K	353.78	Calculated Property
Cp,gas	292.19	J/mol×K	434.56	Calculated Property
Cp,gas	324.19	J/mol×K	515.33	Calculated Property
Cp,gas	352.27	J/mol×K	596.11	Calculated Property
Cp,gas	376.69	J/mol×K	676.89	Calculated Property
Cp,gas	397.76	J/mol×K	757.67	Calculated Property
Cp,gas	415.76	J/mol×K	838.44	Calculated Property
Cp,gas	430.97	J/mol×K	919.22	Calculated Property
Cp,gas	443.68	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-Bromovaleric acid, but-3-yn-2-yl 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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