Chemical Properties of Benzoic acid, 4-nitro, 2-chloroethyl ester (CAS 949-03-1)

InChI

InChI=1S/C9H8ClNO4/c10-5-6-15-9(12)7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2

InChI Key

BUIVPELJVUWILR-UHFFFAOYSA-N

Formula

C9H8ClNO4

SMILES

O=C(OCCCl)c1ccc([N+](=O)[O-])cc1

Molecular Weight¹

229.62

CAS

949-03-1

Other Names

• Ethanol, 2-chloro, 4-nitrobenzoate

• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-328.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.64	kJ/mol	Joback Calculated Property
ΔvapH°	91.48	kJ/mol	Relay (1.0) Calculated Property
IE	10.36	eV	Relay (1.0) Calculated Property
log10WS	-3.65		Relay (1.0) Calculated Property
logPoct/wat	1.990		Crippen Calculated Property
McVol	151.010	ml/mol	McGowan Calculated Property
Inp	[1725.00; 1753.00]
Inp	1725.00		NIST
Inp	1732.00		NIST
Inp	1753.00		NIST
Inp	1736.00		NIST
Inp	1736.00		NIST
Ip	[2808.00; 2860.00]
Ip	2808.00		NIST
Ip	2831.00		NIST
Ip	2860.00		NIST
Ip	2821.00		NIST
Tboil	574.51	K	Relay (1.0) Calculated Property
Tfus	346.62	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[198.61; 424.69]	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			1.88920e+01
Coefficient B			7.71760e-01
Coefficient C			-4.34160e-04
Coefficient D			6.82000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	198.61	J/mol×K	273.00	Calculated Property
Cp,gas	240.60	J/mol×K	353.78	Calculated Property
Cp,gas	277.88	J/mol×K	434.56	Calculated Property
Cp,gas	310.64	J/mol×K	515.33	Calculated Property
Cp,gas	339.12	J/mol×K	596.11	Calculated Property
Cp,gas	363.52	J/mol×K	676.89	Calculated Property
Cp,gas	384.06	J/mol×K	757.67	Calculated Property
Cp,gas	400.96	J/mol×K	838.44	Calculated Property
Cp,gas	414.43	J/mol×K	919.22	Calculated Property
Cp,gas	424.69	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-nitro, 2-chloroethyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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