Chemical Properties of Isophthalic acid, 2-bromo-4-fluorophenyl dodecyl ester

InChI

InChI=1S/C26H32BrFO4/c1-2-3-4-5-6-7-8-9-10-11-17-31-25(29)20-13-12-14-21(18-20)26(30)32-24-16-15-22(28)19-23(24)27/h12-16,18-19H,2-11,17H2,1H3

InChI Key

IVPNSBSFCHWQKQ-UHFFFAOYSA-N

Formula

C26H32BrFO4

SMILES

CCCCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(F)cc2Br)c1

Molecular Weight¹

507.43

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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
ω	1.2125		Relay (1.0) Calculated Property
ΔfusH°	67.11	kJ/mol	Joback Calculated Property
log10WS	-8.58		Relay (1.0) Calculated Property
logPoct/wat	7.885		Crippen Calculated Property
McVol	363.830	ml/mol	McGowan Calculated Property
Pc	1065.87	kPa	Joback Calculated Property
Inp	[3526.00; 3526.00]
Inp	3526.00		NIST
Inp	3526.00		NIST
Tboil	712.45	K	Relay (1.0) Calculated Property
Tc	958.01	K	Relay (1.0) Calculated Property
Tfus	316.68	K	Relay (1.0) Calculated Property
Vc	1.337	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[505.04; 1146.88]	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			1.94410e+01
Coefficient B			2.07792e+00
Coefficient C			-1.15048e-03
Coefficient D			2.00000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	505.04	J/mol×K	273.00	Calculated Property
Cp,gas	619.43	J/mol×K	353.78	Calculated Property
Cp,gas	721.57	J/mol×K	434.56	Calculated Property
Cp,gas	812.10	J/mol×K	515.33	Calculated Property
Cp,gas	891.66	J/mol×K	596.11	Calculated Property
Cp,gas	960.86	J/mol×K	676.89	Calculated Property
Cp,gas	1020.36	J/mol×K	757.67	Calculated Property
Cp,gas	1070.77	J/mol×K	838.44	Calculated Property
Cp,gas	1112.73	J/mol×K	919.22	Calculated Property
Cp,gas	1146.88	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 2-bromo-4-fluorophenyl dodecyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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