Chemical Properties of Acetic acid, nitro-, methyl ester

InChI

InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3

InChI Key

ALBSWLMUHHZLLR-UHFFFAOYSA-N

Formula

C3H5NO4

SMILES

COC(=O)C[N+](=O)[O-]

Molecular Weight¹

119.08

Other Names

• Methyl 2-nitroacetate
• Methyl a-nitroacetate
• Methyl nitroacetate
• Nitroacetic acid methyl ester

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4544		Relay (1.0) Calculated Property
ΔcH°liquid	[-1432.80; -1431.10]	kJ/mol
ΔcH°liquid	-1431.10 ± 0.30	kJ/mol	NIST
ΔcH°liquid	-1432.80 ± 0.30	kJ/mol	NIST
ΔfH°gas	-389.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.26	kJ/mol	Joback Calculated Property
ΔvapH°	61.10	kJ/mol	Relay (1.0) Calculated Property
IE	10.82	eV	Relay (1.0) Calculated Property
log10WS	-0.62		Relay (1.0) Calculated Property
logPoct/wat	-0.564		Crippen Calculated Property
McVol	77.990	ml/mol	McGowan Calculated Property
Pc	4510.35	kPa	Joback Calculated Property
Tboil	447.69	K	Relay (1.0) Calculated Property
Tc	660.44	K	Relay (1.0) Calculated Property
Tfus	235.84	K	Relay (1.0) Calculated Property
Vc	0.285	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[112.63; 228.44]	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			3.10610e+01
Coefficient B			3.33380e-01
Coefficient C			-1.23200e-04
Coefficient D			-1.28000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	112.63	J/mol×K	273.00	Calculated Property
Cp,gas	133.02	J/mol×K	353.78	Calculated Property
Cp,gas	151.62	J/mol×K	434.56	Calculated Property
Cp,gas	168.39	J/mol×K	515.33	Calculated Property
Cp,gas	183.30	J/mol×K	596.11	Calculated Property
Cp,gas	196.30	J/mol×K	676.89	Calculated Property
Cp,gas	207.36	J/mol×K	757.67	Calculated Property
Cp,gas	216.43	J/mol×K	838.44	Calculated Property
Cp,gas	223.47	J/mol×K	919.22	Calculated Property
Cp,gas	228.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, nitro-, methyl ester.

Sources

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

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