Chemical Properties of Glutaric acid, tridec-2-yn-1-yl 4-bromophenyl ester

InChI

InChI=1S/C24H33BrO4/c1-2-3-4-5-6-7-8-9-10-11-12-20-28-23(26)14-13-15-24(27)29-22-18-16-21(25)17-19-22/h16-19H,2-10,13-15,20H2,1H3

InChI Key

IZFRFWDOJNWWRK-UHFFFAOYSA-N

Formula

C24H33BrO4

SMILES

CCCCCCCCCCC#CCOC(=O)CCCC(=O)Oc1ccc(Br)cc1

Molecular Weight¹

465.42

• 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	1.0636		Relay (1.0) Calculated Property
ΔfG°	3.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-642.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	65.55	kJ/mol	Joback Calculated Property
ΔvapH°	122.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
log10WS	-7.47		Relay (1.0) Calculated Property
logPoct/wat	6.602		Crippen Calculated Property
McVol	349.040	ml/mol	McGowan Calculated Property
Pc	1201.46	kPa	Joback Calculated Property
Inp	[3253.00; 3253.00]
Inp	3253.00		NIST
Inp	3253.00		NIST
Tboil	695.44	K	Relay (1.0) Calculated Property
Tc	903.91	K	Relay (1.0) Calculated Property
Tfus	327.95	K	Relay (1.0) Calculated Property
Vc	1.251	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1102.08; 1168.63]	J/mol×K	[1007.92; 1235.77]
Cp,gas	1102.08	J/mol×K	1007.92	Joback Calculated Property
Cp,gas	1116.33	J/mol×K	1045.89	Joback Calculated Property
Cp,gas	1129.25	J/mol×K	1083.87	Joback Calculated Property
Cp,gas	1140.89	J/mol×K	1121.84	Joback Calculated Property
Cp,gas	1151.29	J/mol×K	1159.82	Joback Calculated Property
Cp,gas	1160.53	J/mol×K	1197.79	Joback Calculated Property
Cp,gas	1168.63	J/mol×K	1235.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, tridec-2-yn-1-yl 4-bromophenyl ester.

Sources

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

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