Chemical Properties of 5-Bromovaleric acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester

InChI

InChI=1S/C16H25BrO2/c1-5-8-14(4)15(11-10-13(2)3)19-16(18)9-6-7-12-17/h14-15H,2,5-9,12H2,1,3-4H3

InChI Key

NSQUUHNKUHSLAD-UHFFFAOYSA-N

Formula

C16H25BrO2

SMILES

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

Molecular Weight¹

329.27

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	141.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-214.66	kJ/mol	Joback Calculated Property
ΔfusH°	38.75	kJ/mol	Joback Calculated Property
ΔvapH°	67.59	kJ/mol	Joback Calculated Property
log10WS	-5.33		Crippen Calculated Property
logPoct/wat	4.479		Crippen Calculated Property
McVol	248.340	ml/mol	McGowan Calculated Property
Pc	1713.19	kPa	Joback Calculated Property
Inp	[1914.00; 1914.00]
Inp	1914.00		NIST
Inp	1914.00		NIST
Tboil	712.61	K	Joback Calculated Property
Tc	916.84	K	Joback Calculated Property
Tfus	462.42	K	Joback Calculated Property
Vc	0.950	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[659.89; 745.76]	J/mol×K	[712.61; 916.84]
Cp,gas	659.89	J/mol×K	712.61	Joback Calculated Property
Cp,gas	676.40	J/mol×K	746.65	Joback Calculated Property
Cp,gas	691.98	J/mol×K	780.69	Joback Calculated Property
Cp,gas	706.68	J/mol×K	814.73	Joback Calculated Property
Cp,gas	720.51	J/mol×K	848.76	Joback Calculated Property
Cp,gas	733.53	J/mol×K	882.80	Joback Calculated Property
Cp,gas	745.76	J/mol×K	916.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Bromovaleric acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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