Chemical Properties of Diethylmalonic acid, 2-formylphenyl heptyl ester

InChI

InChI=1S/C21H30O5/c1-4-7-8-9-12-15-25-19(23)21(5-2,6-3)20(24)26-18-14-11-10-13-17(18)16-22/h10-11,13-14,16H,4-9,12,15H2,1-3H3

InChI Key

LYCMPLCWVDESBM-UHFFFAOYSA-N

Formula

C21H30O5

SMILES

CCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1C=O

Molecular Weight¹

362.46

• 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°	47.41	kJ/mol	Joback Calculated Property
log10WS	-4.83		Relay (1.0) Calculated Property
logPoct/wat	4.724		Crippen Calculated Property
McVol	299.440	ml/mol	McGowan Calculated Property
Pc	1261.95	kPa	Joback Calculated Property
Inp	[2450.00; 2450.00]
Inp	2450.00		NIST
Inp	2450.00		NIST
Tboil	637.32	K	Relay (1.0) Calculated Property
Tfus	300.81	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	[432.39; 989.64]	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			1.93800e+00
Coefficient B			1.85116e+00
Coefficient C			-1.05836e-03
Coefficient D			1.94900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	432.39	J/mol×K	273.00	Calculated Property
Cp,gas	533.00	J/mol×K	353.78	Calculated Property
Cp,gas	622.50	J/mol×K	434.56	Calculated Property
Cp,gas	701.51	J/mol×K	515.33	Calculated Property
Cp,gas	770.63	J/mol×K	596.11	Calculated Property
Cp,gas	830.50	J/mol×K	676.89	Calculated Property
Cp,gas	881.71	J/mol×K	757.67	Calculated Property
Cp,gas	924.89	J/mol×K	838.44	Calculated Property
Cp,gas	960.67	J/mol×K	919.22	Calculated Property
Cp,gas	989.64	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006512; 0.0000571]	Pa×s	[494.45; 755.65]	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			-1.43801e+01
Coefficient B			3.48257e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			494.45
Temperature range, max.			755.65
η	0.0006512	Pa×s	494.45	Calculated Property
η	0.0004407	Pa×s	523.47	Calculated Property
η	0.0003107	Pa×s	552.49	Calculated Property
η	0.0002268	Pa×s	581.52	Calculated Property
η	0.0001706	Pa×s	610.54	Calculated Property
η	0.0001317	Pa×s	639.56	Calculated Property
η	0.0001040	Pa×s	668.58	Calculated Property
η	0.0000837	Pa×s	697.61	Calculated Property
η	0.0000686	Pa×s	726.63	Calculated Property
η	0.0000571	Pa×s	755.65	Calculated Property

Similar Compounds

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

Sources

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

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