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

InChI

InChI=1S/C17H27BrO2/c1-5-9-15(4)16(12-11-14(2)3)20-17(19)10-7-6-8-13-18/h15-16H,2,5-10,13H2,1,3-4H3

InChI Key

MARGMJPGEWDHQB-UHFFFAOYSA-N

Formula

C17H27BrO2

SMILES

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

Molecular Weight¹

343.30

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.7213		Relay (... Calculated Property
ΔfG°	149.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-327.78	kJ/mol	Relay (... Calculated Property
ΔfusH°	41.34	kJ/mol	Joback Calculated Property
ΔvapH°	87.97	kJ/mol	Relay (... Calculated Property
IE	8.99	eV	Relay (... Calculated Property
log10WS	-5.14		Relay (... Calculated Property
logPoct/wat	4.869		Crippen Calculated Property
McVol	262.430	ml/mol	McGowan Calculated Property
Pc	1584.75	kPa	Joback Calculated Property
Inp	[1996.00; 1996.00]
Inp	1996.00		NIST
Inp	1996.00		NIST
Tboil	577.95	K	Relay (... Calculated Property
Tc	768.48	K	Relay (... Calculated Property
Tfus	270.04	K	Relay (... Calculated Property
Vc	0.905	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[715.36; 803.01]	J/mol×K	[735.49; 937.64]
Cp,gas	715.36	J/mol×K	735.49	Joback Calculated Property
Cp,gas	732.21	J/mol×K	769.18	Joback Calculated Property
Cp,gas	748.12	J/mol×K	802.87	Joback Calculated Property
Cp,gas	763.11	J/mol×K	836.56	Joback Calculated Property
Cp,gas	777.23	J/mol×K	870.26	Joback Calculated Property
Cp,gas	790.52	J/mol×K	903.95	Joback Calculated Property
Cp,gas	803.01	J/mol×K	937.64	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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