Chemical Properties of Diethylmalonic acid, pentyl 3-methylphenyl ester

InChI

InChI=1S/C19H28O4/c1-5-8-9-13-22-17(20)19(6-2,7-3)18(21)23-16-12-10-11-15(4)14-16/h10-12,14H,5-9,13H2,1-4H3

InChI Key

FGCMHMUVWOZDFA-UHFFFAOYSA-N

Formula

C19H28O4

SMILES

CCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(C)c1

Molecular Weight¹

320.43

• 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).
• IE : Ionization energy (eV).
• 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°	39.94	kJ/mol	Joback Calculated Property
IE	8.26	eV	Relay (1.0) Calculated Property
log10WS	-4.75		Relay (1.0) Calculated Property
logPoct/wat	4.440		Crippen Calculated Property
McVol	269.690	ml/mol	McGowan Calculated Property
Pc	1374.80	kPa	Joback Calculated Property
Inp	[2046.00; 2046.00]
Inp	2046.00		NIST
Inp	2046.00		NIST
Tboil	613.76	K	Relay (1.0) Calculated Property
Tfus	296.51	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 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	[385.05; 895.68]	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			-7.64400e+00
Coefficient B			1.68668e+00
Coefficient C			-9.56560e-04
Coefficient D			1.73200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	385.05	J/mol×K	273.00	Calculated Property
Cp,gas	477.01	J/mol×K	353.78	Calculated Property
Cp,gas	558.89	J/mol×K	434.56	Calculated Property
Cp,gas	631.23	J/mol×K	515.33	Calculated Property
Cp,gas	694.58	J/mol×K	596.11	Calculated Property
Cp,gas	749.49	J/mol×K	676.89	Calculated Property
Cp,gas	796.51	J/mol×K	757.67	Calculated Property
Cp,gas	836.18	J/mol×K	838.44	Calculated Property
Cp,gas	869.05	J/mol×K	919.22	Calculated Property
Cp,gas	895.68	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010111; 0.0000683]	Pa×s	[429.91; 686.27]	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			-1.41113e+01
Coefficient B			3.10162e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			429.91
Temperature range, max.			686.27
η	0.0010111	Pa×s	429.91	Calculated Property
η	0.0006458	Pa×s	458.39	Calculated Property
η	0.0004347	Pa×s	486.88	Calculated Property
η	0.0003057	Pa×s	515.36	Calculated Property
η	0.0002230	Pa×s	543.85	Calculated Property
η	0.0001679	Pa×s	572.33	Calculated Property
η	0.0001299	Pa×s	600.81	Calculated Property
η	0.0001028	Pa×s	629.30	Calculated Property
η	0.0000830	Pa×s	657.78	Calculated Property
η	0.0000683	Pa×s	686.27	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, pentyl 3-methylphenyl ester.

Sources

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

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