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

InChI

InChI=1S/C21H23BrO5/c1-3-4-7-12-26-20(23)17-8-5-6-9-18(17)21(24)27-14-15-13-16(22)10-11-19(15)25-2/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3

InChI Key

XQKFFSHAKFEDLZ-UHFFFAOYSA-N

Formula

C21H23BrO5

SMILES

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

Molecular Weight¹

435.31

• 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	0.9958		Relay (1.0) Calculated Property
ΔfH°gas	-713.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.11	kJ/mol	Joback Calculated Property
ΔvapH°	111.64	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.18		Relay (1.0) Calculated Property
logPoct/wat	5.162		Crippen Calculated Property
McVol	297.480	ml/mol	McGowan Calculated Property
Pc	1635.13	kPa	Joback Calculated Property
Inp	[2897.00; 2897.00]
Inp	2897.00		NIST
Inp	2897.00		NIST
Tboil	694.02	K	Relay (1.0) Calculated Property
Tc	940.87	K	Relay (1.0) Calculated Property
Tfus	318.64	K	Relay (1.0) Calculated Property
Vc	1.070	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	[895.99; 941.45]	J/mol×K	[989.34; 1223.69]
Cp,gas	895.99	J/mol×K	989.34	Joback Calculated Property
Cp,gas	907.12	J/mol×K	1028.40	Joback Calculated Property
Cp,gas	916.79	J/mol×K	1067.46	Joback Calculated Property
Cp,gas	925.03	J/mol×K	1106.52	Joback Calculated Property
Cp,gas	931.87	J/mol×K	1145.57	Joback Calculated Property
Cp,gas	937.34	J/mol×K	1184.63	Joback Calculated Property
Cp,gas	941.45	J/mol×K	1223.69	Joback Calculated Property
η	[0.0000296; 0.0001824]	Pa×s	[643.18; 989.34]
η	0.0001824	Pa×s	643.18	Joback Calculated Property
η	0.0001189	Pa×s	700.87	Joback Calculated Property
η	0.0000827	Pa×s	758.57	Joback Calculated Property
η	0.0000606	Pa×s	816.26	Joback Calculated Property
η	0.0000462	Pa×s	873.95	Joback Calculated Property
η	0.0000365	Pa×s	931.65	Joback Calculated Property
η	0.0000296	Pa×s	989.34	Joback Calculated Property

Similar Compounds

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