Chemical Properties of Dimethylmalonic acid, isobutyl 3-nitrophenyl ester

InChI

InChI=1S/C15H19NO6/c1-10(2)9-21-13(17)15(3,4)14(18)22-12-7-5-6-11(8-12)16(19)20/h5-8,10H,9H2,1-4H3

InChI Key

HLRAZGSEIFKIRX-UHFFFAOYSA-N

Formula

C15H19NO6

SMILES

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

Molecular Weight¹

309.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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°	37.42	kJ/mol	Joback Calculated Property
IE	9.44	eV	Relay (1.0) Calculated Property
logPoct/wat	2.726		Crippen Calculated Property
McVol	230.750	ml/mol	McGowan Calculated Property
Inp	[2085.00; 2085.00]
Inp	2085.00		NIST
Inp	2085.00		NIST
Tboil	600.67	K	Relay (1.0) Calculated Property
Tfus	316.61	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, Log10 of Water solubility in mol/l 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	[327.05; 736.08]	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			-1.99000e-01
Coefficient B			1.41194e+00
Coefficient C			-8.20560e-04
Coefficient D			1.44900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	327.05	J/mol×K	273.00	Calculated Property
Cp,gas	403.03	J/mol×K	353.78	Calculated Property
Cp,gas	470.30	J/mol×K	434.56	Calculated Property
Cp,gas	529.34	J/mol×K	515.33	Calculated Property
Cp,gas	580.58	J/mol×K	596.11	Calculated Property
Cp,gas	624.50	J/mol×K	676.89	Calculated Property
Cp,gas	661.55	J/mol×K	757.67	Calculated Property
Cp,gas	692.20	J/mol×K	838.44	Calculated Property
Cp,gas	716.89	J/mol×K	919.22	Calculated Property
Cp,gas	736.08	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, isobutyl 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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