Chemical Properties of Diethylmalonic acid, 2-formylphenyl tridecyl ester

InChI

InChI=1S/C27H42O5/c1-4-7-8-9-10-11-12-13-14-15-18-21-31-25(29)27(5-2,6-3)26(30)32-24-20-17-16-19-23(24)22-28/h16-17,19-20,22H,4-15,18,21H2,1-3H3

InChI Key

KLDCVCVOBYGGPO-UHFFFAOYSA-N

Formula

C27H42O5

SMILES

CCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1C=O

Molecular Weight¹

446.62

• 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°	62.95	kJ/mol	Joback Calculated Property
log10WS	-6.64		Relay (1.0) Calculated Property
logPoct/wat	7.065		Crippen Calculated Property
McVol	383.980	ml/mol	McGowan Calculated Property
Pc	869.65	kPa	Joback Calculated Property
Inp	[3070.00; 3070.00]
Inp	3070.00		NIST
Inp	3070.00		NIST
Tboil	679.02	K	Relay (1.0) Calculated Property
Tfus	307.23	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[559.67; 1299.18]	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			-3.51600e+00
Coefficient B			2.42116e+00
Coefficient C			-1.38476e-03
Coefficient D			2.66300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	559.67	J/mol×K	273.00	Calculated Property
Cp,gas	691.51	J/mol×K	353.78	Calculated Property
Cp,gas	808.97	J/mol×K	434.56	Calculated Property
Cp,gas	912.88	J/mol×K	515.33	Calculated Property
Cp,gas	1004.10	J/mol×K	596.11	Calculated Property
Cp,gas	1083.46	J/mol×K	676.89	Calculated Property
Cp,gas	1151.81	J/mol×K	757.67	Calculated Property
Cp,gas	1209.98	J/mol×K	838.44	Calculated Property
Cp,gas	1258.83	J/mol×K	919.22	Calculated Property
Cp,gas	1299.18	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002847; 0.0000226]	Pa×s	[562.07; 867.08]	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			-1.53653e+01
Coefficient B			4.04753e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			562.07
Temperature range, max.			867.08
η	0.0002847	Pa×s	562.07	Calculated Property
η	0.0001890	Pa×s	595.96	Calculated Property
η	0.0001312	Pa×s	629.85	Calculated Property
η	0.0000945	Pa×s	663.74	Calculated Property
η	0.0000703	Pa×s	697.63	Calculated Property
η	0.0000537	Pa×s	731.52	Calculated Property
η	0.0000420	Pa×s	765.41	Calculated Property
η	0.0000336	Pa×s	799.30	Calculated Property
η	0.0000273	Pa×s	833.19	Calculated Property
η	0.0000226	Pa×s	867.08	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-formylphenyl tridecyl ester.

Sources

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

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