Chemical Properties of Dimethylmalonic acid, 3-nitrophenyl propyl ester

InChI

InChI=1S/C14H17NO6/c1-4-8-20-12(16)14(2,3)13(17)21-11-7-5-6-10(9-11)15(18)19/h5-7,9H,4,8H2,1-3H3

InChI Key

YCOQSTREPBLTAU-UHFFFAOYSA-N

Formula

C14H17NO6

SMILES

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

Molecular Weight¹

295.29

• 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°	38.35	kJ/mol	Joback Calculated Property
IE	9.47	eV	Relay (1.0) Calculated Property
logPoct/wat	2.480		Crippen Calculated Property
McVol	216.660	ml/mol	McGowan Calculated Property
Inp	[2040.00; 2040.00]
Inp	2040.00		NIST
Inp	2040.00		NIST
Tboil	594.09	K	Relay (1.0) Calculated Property
Tfus	305.75	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	[306.15; 683.95]	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			2.39200e+00
Coefficient B			1.31102e+00
Coefficient C			-7.62960e-04
Coefficient D			1.33500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	306.15	J/mol×K	273.00	Calculated Property
Cp,gas	376.62	J/mol×K	353.78	Calculated Property
Cp,gas	438.98	J/mol×K	434.56	Calculated Property
Cp,gas	493.66	J/mol×K	515.33	Calculated Property
Cp,gas	541.07	J/mol×K	596.11	Calculated Property
Cp,gas	581.64	J/mol×K	676.89	Calculated Property
Cp,gas	615.79	J/mol×K	757.67	Calculated Property
Cp,gas	643.94	J/mol×K	838.44	Calculated Property
Cp,gas	666.52	J/mol×K	919.22	Calculated Property
Cp,gas	683.95	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 3-nitrophenyl propyl 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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