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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7445		Relay (1.0) Calculated Property
ΔfG°	-268.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-688.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.60	kJ/mol	Joback Calculated Property
ΔvapH°	91.96	kJ/mol	Relay (1.0) 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
Pc	2433.84	kPa	Joback Calculated Property
Inp	[1954.00; 1954.00]
Inp	1954.00		NIST
Inp	1954.00		NIST
Tboil	584.77	K	Relay (1.0) Calculated Property
Tc	839.73	K	Relay (1.0) Calculated Property
Tfus	323.20	K	Relay (1.0) Calculated Property
Vc	0.728	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[589.03; 642.75]	J/mol×K	[829.69; 1068.02]
Cp,gas	589.03	J/mol×K	829.69	Joback Calculated Property
Cp,gas	600.66	J/mol×K	869.41	Joback Calculated Property
Cp,gas	611.16	J/mol×K	909.13	Joback Calculated Property
Cp,gas	620.58	J/mol×K	948.86	Joback Calculated Property
Cp,gas	628.96	J/mol×K	988.58	Joback Calculated Property
Cp,gas	636.33	J/mol×K	1028.30	Joback Calculated Property
Cp,gas	642.75	J/mol×K	1068.02	Joback Calculated Property

Similar Compounds

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

Sources

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

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