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

309.31

• 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).
• 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
ΔfG°	-253.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-642.26	kJ/mol	Joback Calculated Property
ΔfusH°	34.26	kJ/mol	Joback Calculated Property
ΔvapH°	85.14	kJ/mol	Joback Calculated Property
log10WS	-3.75		Crippen Calculated Property
logPoct/wat	2.726		Crippen Calculated Property
McVol	230.750	ml/mol	McGowan Calculated Property
Pc	2045.61	kPa	Joback Calculated Property
Inp	[2085.00; 2085.00]
Inp	2085.00		NIST
Inp	2085.00		NIST
Tboil	875.01	K	Joback Calculated Property
Tc	1110.26	K	Joback Calculated Property
Tfus	573.10	K	Joback Calculated Property
Vc	0.880	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[700.00; 756.40]	J/mol×K	[875.01; 1110.26]
Cp,gas	700.00	J/mol×K	875.01	Joback Calculated Property
Cp,gas	712.24	J/mol×K	914.22	Joback Calculated Property
Cp,gas	723.28	J/mol×K	953.43	Joback Calculated Property
Cp,gas	733.17	J/mol×K	992.64	Joback Calculated Property
Cp,gas	741.95	J/mol×K	1031.85	Joback Calculated Property
Cp,gas	749.68	J/mol×K	1071.05	Joback Calculated Property
Cp,gas	756.40	J/mol×K	1110.26	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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