Chemical Properties of 5-Bromovaleric acid, pent-2-en-4-ynyl ester

InChI

InChI=1S/C10H13BrO2/c1-2-3-6-9-13-10(12)7-4-5-8-11/h1,3,6H,4-5,7-9H2/b6-3+

InChI Key

SYYDKPSDGIKBFF-ZZXKWVIFSA-N

Formula

C10H13BrO2

SMILES

C#CC=CCOC(=O)CCCCBr

Molecular Weight¹

245.11

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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

Property	Value	Unit	Source
ΔfusH°	34.49	kJ/mol	Joback Calculated Property
logPoct/wat	2.284		Crippen Calculated Property
McVol	163.800	ml/mol	McGowan Calculated Property
Inp	[1588.90; 1588.90]
Inp	1588.90		NIST
Inp	1588.90		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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, 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	[222.76; 464.15]	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			2.69950e+01
Coefficient B			8.63300e-01
Coefficient C			-5.76730e-04
Coefficient D			1.50590e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	222.76	J/mol×K	273.00	Calculated Property
Cp,gas	266.90	J/mol×K	353.78	Calculated Property
Cp,gas	305.60	J/mol×K	434.56	Calculated Property
Cp,gas	339.33	J/mol×K	515.33	Calculated Property
Cp,gas	368.58	J/mol×K	596.11	Calculated Property
Cp,gas	393.81	J/mol×K	676.89	Calculated Property
Cp,gas	415.51	J/mol×K	757.67	Calculated Property
Cp,gas	434.15	J/mol×K	838.44	Calculated Property
Cp,gas	450.21	J/mol×K	919.22	Calculated Property
Cp,gas	464.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-Bromovaleric acid, pent-2-en-4-ynyl 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.