Chemical Properties of Phthalic acid, 5-bromo-2-methoxybenzyl butyl ester

InChI

InChI=1S/C20H21BrO5/c1-3-4-11-25-19(22)16-7-5-6-8-17(16)20(23)26-13-14-12-15(21)9-10-18(14)24-2/h5-10,12H,3-4,11,13H2,1-2H3

InChI Key

KZJIFANCWXWHBU-UHFFFAOYSA-N

Formula

C20H21BrO5

SMILES

CCCCOC(=O)c1ccccc1C(=O)OCc1cc(Br)ccc1OC

Molecular Weight¹

421.28

• 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).
• 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	0.9525		Relay (1.0) Calculated Property
ΔfH°gas	-693.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.52	kJ/mol	Joback Calculated Property
ΔvapH°	109.29	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.85		Relay (1.0) Calculated Property
logPoct/wat	4.772		Crippen Calculated Property
McVol	283.390	ml/mol	McGowan Calculated Property
Pc	1769.87	kPa	Joback Calculated Property
Inp	[2799.00; 2799.00]
Inp	2799.00		NIST
Inp	2799.00		NIST
Tboil	686.97	K	Relay (1.0) Calculated Property
Tc	933.00	K	Relay (1.0) Calculated Property
Tfus	316.54	K	Relay (1.0) Calculated Property
Vc	1.018	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[837.96; 883.89]	J/mol×K	[966.46; 1201.04]
Cp,gas	837.96	J/mol×K	966.46	Joback Calculated Property
Cp,gas	849.08	J/mol×K	1005.56	Joback Calculated Property
Cp,gas	858.78	J/mol×K	1044.65	Joback Calculated Property
Cp,gas	867.10	J/mol×K	1083.75	Joback Calculated Property
Cp,gas	874.04	J/mol×K	1122.85	Joback Calculated Property
Cp,gas	879.63	J/mol×K	1161.95	Joback Calculated Property
Cp,gas	883.89	J/mol×K	1201.04	Joback Calculated Property
η	[0.0000343; 0.0002036]	Pa×s	[631.91; 966.46]
η	0.0002036	Pa×s	631.91	Joback Calculated Property
η	0.0001342	Pa×s	687.67	Joback Calculated Property
η	0.0000941	Pa×s	743.43	Joback Calculated Property
η	0.0000694	Pa×s	799.18	Joback Calculated Property
η	0.0000532	Pa×s	854.94	Joback Calculated Property
η	0.0000422	Pa×s	910.70	Joback Calculated Property
η	0.0000343	Pa×s	966.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, 5-bromo-2-methoxybenzyl butyl 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.