Chemical Properties of Diethylmalonic acid, monochloride, 3-methylphenyl ester

InChI

InChI=1S/C14H17ClO3/c1-4-14(5-2,12(15)16)13(17)18-11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

InChI Key

NUTWFCNCZMULNO-UHFFFAOYSA-N

Formula

C14H17ClO3

SMILES

CCC(CC)(C(=O)Cl)C(=O)Oc1cccc(C)c1

Molecular Weight¹

268.74

• 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).
• 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°	28.42	kJ/mol	Joback Calculated Property
IE	8.49	eV	Relay (1.0) Calculated Property
log10WS	-4.05		Relay (1.0) Calculated Property
logPoct/wat	3.472		Crippen Calculated Property
McVol	205.610	ml/mol	McGowan Calculated Property
Inp	[1721.00; 1721.00]
Inp	1721.00		NIST
Inp	1721.00		NIST
Tboil	571.95	K	Relay (1.0) Calculated Property
Tfus	316.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[276.98; 626.90]	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			-8.25800e+00
Coefficient B			1.24526e+00
Coefficient C			-7.80860e-04
Coefficient D			1.70760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	276.98	J/mol×K	273.00	Calculated Property
Cp,gas	342.12	J/mol×K	353.78	Calculated Property
Cp,gas	399.43	J/mol×K	434.56	Calculated Property
Cp,gas	449.46	J/mol×K	515.33	Calculated Property
Cp,gas	492.75	J/mol×K	596.11	Calculated Property
Cp,gas	529.83	J/mol×K	676.89	Calculated Property
Cp,gas	561.25	J/mol×K	757.67	Calculated Property
Cp,gas	587.54	J/mol×K	838.44	Calculated Property
Cp,gas	609.24	J/mol×K	919.22	Calculated Property
Cp,gas	626.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014991; 0.0001459]	Pa×s	[411.08; 642.52]	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			-1.29703e+01
Coefficient B			2.65861e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			411.08
Temperature range, max.			642.52
η	0.0014991	Pa×s	411.08	Calculated Property
η	0.0010244	Pa×s	436.80	Calculated Property
η	0.0007303	Pa×s	462.51	Calculated Property
η	0.0005395	Pa×s	488.23	Calculated Property
η	0.0004109	Pa×s	513.94	Calculated Property
η	0.0003211	Pa×s	539.66	Calculated Property
η	0.0002566	Pa×s	565.37	Calculated Property
η	0.0002092	Pa×s	591.09	Calculated Property
η	0.0001734	Pa×s	616.80	Calculated Property
η	0.0001459	Pa×s	642.52	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.