Chemical Properties of Diethylmalonic acid, 2-methylhex-3-yl 4-nitrophenyl ester

InChI

InChI=1S/C20H29NO6/c1-6-9-17(14(4)5)27-19(23)20(7-2,8-3)18(22)26-16-12-10-15(11-13-16)21(24)25/h10-14,17H,6-9H2,1-5H3

InChI Key

XFJRRESISAFVAD-UHFFFAOYSA-N

Formula

C20H29NO6

SMILES

CCCC(OC(=O)C(CC)(CC)C(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C

Molecular Weight¹

379.45

• 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°	-214.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-750.74	kJ/mol	Joback Calculated Property
ΔfusH°	43.68	kJ/mol	Joback Calculated Property
ΔvapH°	95.88	kJ/mol	Joback Calculated Property
log10WS	-5.95		Crippen Calculated Property
logPoct/wat	4.675		Crippen Calculated Property
McVol	301.200	ml/mol	McGowan Calculated Property
Pc	1389.18	kPa	Joback Calculated Property
Inp	[2419.00; 2419.00]
Inp	2419.00		NIST
Inp	2419.00		NIST
Tboil	988.97	K	Joback Calculated Property
Tc	1220.88	K	Joback Calculated Property
Tfus	614.45	K	Joback Calculated Property
Vc	1.155	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[989.59; 1048.42]	J/mol×K	[988.97; 1220.88]
Cp,gas	989.59	J/mol×K	988.97	Joback Calculated Property
Cp,gas	1002.45	J/mol×K	1027.62	Joback Calculated Property
Cp,gas	1014.00	J/mol×K	1066.27	Joback Calculated Property
Cp,gas	1024.31	J/mol×K	1104.92	Joback Calculated Property
Cp,gas	1033.44	J/mol×K	1143.57	Joback Calculated Property
Cp,gas	1041.45	J/mol×K	1182.23	Joback Calculated Property
Cp,gas	1048.42	J/mol×K	1220.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-methylhex-3-yl 4-nitrophenyl ester.

Sources

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

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