Chemical Properties of Diethylmalonic acid, octyl 3-phenoxybenzyl ester

InChI

InChI=1S/C28H38O5/c1-4-7-8-9-10-14-20-31-26(29)28(5-2,6-3)27(30)32-22-23-16-15-19-25(21-23)33-24-17-12-11-13-18-24/h11-13,15-19,21H,4-10,14,20,22H2,1-3H3

InChI Key

NISSBEZXEKFNNE-UHFFFAOYSA-N

Formula

C28H38O5

SMILES

CCCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1cccc(Oc2ccccc2)c1

Molecular Weight¹

454.61

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	58.48	kJ/mol	Joback Calculated Property
log10WS	-6.92		Relay (1.0) Calculated Property
logPoct/wat	7.232		Crippen Calculated Property
McVol	378.610	ml/mol	McGowan Calculated Property
Pc	948.50	kPa	Joback Calculated Property
Inp	[3096.00; 3096.00]
Inp	3096.00		NIST
Inp	3096.00		NIST
Tboil	716.46	K	Relay (1.0) Calculated Property
Tfus	294.33	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[1273.62; 1333.05]	J/mol×K	[1034.21; 1266.50]
Cp,gas	1273.62	J/mol×K	1034.21	Joback Calculated Property
Cp,gas	1287.42	J/mol×K	1072.93	Joback Calculated Property
Cp,gas	1299.55	J/mol×K	1111.64	Joback Calculated Property
Cp,gas	1310.08	J/mol×K	1150.36	Joback Calculated Property
Cp,gas	1319.12	J/mol×K	1189.07	Joback Calculated Property
Cp,gas	1326.75	J/mol×K	1227.79	Joback Calculated Property
Cp,gas	1333.05	J/mol×K	1266.50	Joback Calculated Property
η	[0.0000071; 0.0001592]	Pa×s	[579.99; 1034.21]
η	0.0001592	Pa×s	579.99	Joback Calculated Property
η	0.0000703	Pa×s	655.69	Joback Calculated Property
η	0.0000368	Pa×s	731.40	Joback Calculated Property
η	0.0000217	Pa×s	807.10	Joback Calculated Property
η	0.0000140	Pa×s	882.80	Joback Calculated Property
η	0.0000097	Pa×s	958.51	Joback Calculated Property
η	0.0000071	Pa×s	1034.21	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, octyl 3-phenoxybenzyl 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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