Chemical Properties of 6-Bromohexanoic acid, but-3-yn-2-yl ester

InChI

InChI=1S/C10H15BrO2/c1-3-9(2)13-10(12)7-5-4-6-8-11/h1,9H,4-8H2,2H3

InChI Key

XLDQEPUOOPFDOQ-UHFFFAOYSA-N

Formula

C10H15BrO2

SMILES

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

Molecular Weight¹

247.13

• 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

Property	Value	Unit	Source
ΔfH°gas	-304.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.76	kJ/mol	Joback Calculated Property
ΔvapH°	72.67	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.507		Crippen Calculated Property
McVol	168.100	ml/mol	McGowan Calculated Property
Inp	[1428.00; 1428.00]
Inp	1428.00		NIST
Inp	1428.00		NIST

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[370.56; 438.18]	J/mol×K	[542.46; 741.17]
Cp,gas	370.56	J/mol×K	542.46	Joback Calculated Property
Cp,gas	383.51	J/mol×K	575.58	Joback Calculated Property
Cp,gas	395.75	J/mol×K	608.70	Joback Calculated Property
Cp,gas	407.32	J/mol×K	641.82	Joback Calculated Property
Cp,gas	418.23	J/mol×K	674.94	Joback Calculated Property
Cp,gas	428.51	J/mol×K	708.06	Joback Calculated Property
Cp,gas	438.18	J/mol×K	741.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Bromohexanoic 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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