Chemical Properties of Dimethylmalonic acid, ethyl 3-nitrophenyl ester

InChI

InChI=1S/C13H15NO6/c1-4-19-11(15)13(2,3)12(16)20-10-7-5-6-9(8-10)14(17)18/h5-8H,4H2,1-3H3

InChI Key

HKGFQZNVWYAOCJ-UHFFFAOYSA-N

Formula

C13H15NO6

SMILES

CCOC(=O)C(C)(C)C(=O)Oc1cccc([N+](=O)[O-])c1

Molecular Weight¹

281.26

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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°	35.76	kJ/mol	Joback Calculated Property
IE	9.44	eV	Relay (1.0) Calculated Property
log10WS	-3.22		Relay (1.0) Calculated Property
logPoct/wat	2.090		Crippen Calculated Property
McVol	202.570	ml/mol	McGowan Calculated Property
Inp	[1954.00; 1954.00]
Inp	1954.00		NIST
Inp	1954.00		NIST
Tboil	584.77	K	Relay (1.0) Calculated Property
Tfus	314.11	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[582.91; 636.84]	J/mol×K	[793.75; 1029.09]
Cp,gas	582.91	J/mol×K	793.75	Joback Calculated Property
Cp,gas	594.86	J/mol×K	832.97	Joback Calculated Property
Cp,gas	605.57	J/mol×K	872.20	Joback Calculated Property
Cp,gas	615.08	J/mol×K	911.42	Joback Calculated Property
Cp,gas	623.43	J/mol×K	950.65	Joback Calculated Property
Cp,gas	630.67	J/mol×K	989.87	Joback Calculated Property
Cp,gas	636.84	J/mol×K	1029.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, ethyl 3-nitrophenyl 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.
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