Chemical Properties of Undecyl 5-bromovalerate (CAS 300381-07-1)

InChI

InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-12-15-19-16(18)13-10-11-14-17/h2-15H2,1H3

InChI Key

MWDGQCNABWWJEF-UHFFFAOYSA-N

Formula

C16H31BrO2

SMILES

CCCCCCCCCCCOC(=O)CCCCBr

Molecular Weight¹

335.32

CAS

300381-07-1

Other Names

• 5-Bromovaleric acid, undecyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.9248		Relay (1.0) Calculated Property
ΔfH°gas	-684.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.85	kJ/mol	Joback Calculated Property
ΔvapH°	91.75	kJ/mol	Relay (1.0) Calculated Property
IE	9.65	eV	Relay (1.0) Calculated Property
log10WS	-5.87		Relay (1.0) Calculated Property
logPoct/wat	5.626		Crippen Calculated Property
McVol	261.240	ml/mol	McGowan Calculated Property
Pc	1392.29	kPa	Joback Calculated Property
Inp	[2122.00; 2122.00]
Inp	2122.00		NIST
Inp	2122.00		NIST
Tboil	600.65	K	Relay (1.0) Calculated Property
Tc	776.76	K	Relay (1.0) Calculated Property
Tfus	282.28	K	Relay (1.0) Calculated Property
Vc	0.989	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[721.25; 811.27]	J/mol×K	[690.06; 866.33]
Cp,gas	721.25	J/mol×K	690.06	Joback Calculated Property
Cp,gas	738.28	J/mol×K	719.44	Joback Calculated Property
Cp,gas	754.46	J/mol×K	748.82	Joback Calculated Property
Cp,gas	769.83	J/mol×K	778.20	Joback Calculated Property
Cp,gas	784.40	J/mol×K	807.58	Joback Calculated Property
Cp,gas	798.21	J/mol×K	836.96	Joback Calculated Property
Cp,gas	811.27	J/mol×K	866.33	Joback Calculated Property
η	[0.0000928; 0.0020252]	Pa×s	[372.21; 690.06]
η	0.0020252	Pa×s	372.21	Joback Calculated Property
η	0.0008796	Pa×s	425.19	Joback Calculated Property
η	0.0004595	Pa×s	478.16	Joback Calculated Property
η	0.0002733	Pa×s	531.13	Joback Calculated Property
η	0.0001786	Pa×s	584.11	Joback Calculated Property
η	0.0001253	Pa×s	637.09	Joback Calculated Property
η	0.0000928	Pa×s	690.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to Undecyl 5-bromovalerate.

Sources

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

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