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

• 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	0.7930		Relay (1.0) Calculated Property
ΔfG°	-259.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-698.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.19	kJ/mol	Joback Calculated Property
ΔvapH°	90.80	kJ/mol	Relay (1.0) Calculated Property
IE	9.47	eV	Relay (1.0) Calculated Property
log10WS	-3.59		Relay (1.0) Calculated Property
logPoct/wat	2.480		Crippen Calculated Property
McVol	216.660	ml/mol	McGowan Calculated Property
Pc	2218.71	kPa	Joback Calculated Property
Inp	[2040.00; 2040.00]
Inp	2040.00		NIST
Inp	2040.00		NIST
Tboil	594.09	K	Relay (1.0) Calculated Property
Tc	847.11	K	Relay (1.0) Calculated Property
Tfus	314.46	K	Relay (1.0) Calculated Property
Vc	0.781	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[643.79; 698.91]	J/mol×K	[852.57; 1087.40]
Cp,gas	643.79	J/mol×K	852.57	Joback Calculated Property
Cp,gas	655.68	J/mol×K	891.71	Joback Calculated Property
Cp,gas	666.43	J/mol×K	930.85	Joback Calculated Property
Cp,gas	676.08	J/mol×K	969.98	Joback Calculated Property
Cp,gas	684.69	J/mol×K	1009.12	Joback Calculated Property
Cp,gas	692.28	J/mol×K	1048.26	Joback Calculated Property
Cp,gas	698.91	J/mol×K	1087.40	Joback Calculated Property

Similar Compounds

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

Sources

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

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