Chemical Properties of Bromoacetic acid, dodecyl ester (CAS 3674-07-5)

InChI

InChI=1S/C14H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16)13-15/h2-13H2,1H3

InChI Key

QIPFGFYXERNTNP-UHFFFAOYSA-N

Formula

C14H27BrO2

SMILES

CCCCCCCCCCCCOC(=O)CBr

Molecular Weight¹

307.27

CAS

3674-07-5

Other Names

• Dodecyl bromoacetate

• 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	0.8586		Relay (1.0) Calculated Property
ΔfH°gas	-641.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.67	kJ/mol	Joback Calculated Property
ΔvapH°	84.04	kJ/mol	Relay (1.0) Calculated Property
IE	9.79	eV	Relay (1.0) Calculated Property
log10WS	-5.65		Relay (1.0) Calculated Property
logPoct/wat	4.845		Crippen Calculated Property
McVol	233.060	ml/mol	McGowan Calculated Property
Pc	1615.47	kPa	Joback Calculated Property
Inp	[1885.30; 1885.30]
Inp	1885.30		NIST
Inp	1885.30		NIST
Tboil	581.29	K	Relay (1.0) Calculated Property
Tc	764.40	K	Relay (1.0) Calculated Property
Tfus	289.57	K	Relay (1.0) Calculated Property
Vc	0.886	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[332.80; 758.78]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.37620e+01
Coefficient B			1.31722e+00
Coefficient C			-7.14600e-04
Coefficient D			1.32400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	332.80	J/mol×K	273.00	Calculated Property
Cp,gas	406.19	J/mol×K	353.78	Calculated Property
Cp,gas	472.09	J/mol×K	434.56	Calculated Property
Cp,gas	530.91	J/mol×K	515.33	Calculated Property
Cp,gas	583.09	J/mol×K	596.11	Calculated Property
Cp,gas	629.02	J/mol×K	676.89	Calculated Property
Cp,gas	669.14	J/mol×K	757.67	Calculated Property
Cp,gas	703.86	J/mol×K	838.44	Calculated Property
Cp,gas	733.60	J/mol×K	919.22	Calculated Property
Cp,gas	758.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024824; 0.0001878]	Pa×s	[349.67; 575.02]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.25853e+01
Coefficient B			2.30318e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			349.67
Temperature range, max.			575.02
η	0.0024824	Pa×s	349.67	Calculated Property
η	0.0015985	Pa×s	374.71	Calculated Property
η	0.0010877	Pa×s	399.75	Calculated Property
η	0.0007745	Pa×s	424.79	Calculated Property
η	0.0005727	Pa×s	449.83	Calculated Property
η	0.0004372	Pa×s	474.87	Calculated Property
η	0.0003429	Pa×s	499.91	Calculated Property
η	0.0002753	Pa×s	524.94	Calculated Property
η	0.0002254	Pa×s	549.98	Calculated Property
η	0.0001878	Pa×s	575.02	Calculated Property

Similar Compounds

Find more compounds similar to Bromoacetic acid, dodecyl ester.

Sources

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

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