Chemical Properties of Benzoic acid, 4-nitro, 2,2-dichloroethyl ester

InChI

InChI=1S/C9H7Cl2NO4/c10-8(11)5-16-9(13)6-1-3-7(4-2-6)12(14)15/h1-4,8H,5H2

InChI Key

JIPLOCBYOXAWRX-UHFFFAOYSA-N

Formula

C9H7Cl2NO4

SMILES

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

Molecular Weight¹

264.06

Other Names

• Ethanol, 2,2-dichloro, 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 : 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	-341.49	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.32	kJ/mol	Joback Calculated Property
ΔvapH°	96.16	kJ/mol	Relay (1.0) Calculated Property
IE	10.49	eV	Relay (1.0) Calculated Property
log10WS	-4.18		Relay (1.0) Calculated Property
logPoct/wat	2.555		Crippen Calculated Property
McVol	163.250	ml/mol	McGowan Calculated Property
Inp	[1809.00; 1841.00]
Inp	1809.00		NIST
Inp	1821.00		NIST
Inp	1841.00		NIST
Inp	1826.00		NIST
Inp	1809.00		NIST
Inp	1826.00		NIST
I	[2913.00; 2965.00]
I	2913.00		NIST
I	2938.00		NIST
I	2965.00		NIST
I	2940.00		NIST
I	2940.00		NIST
I	2913.00		NIST
Tboil	586.14	K	Relay (1.0) Calculated Property
Tfus	362.28	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	[211.70; 433.50]	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			3.01010e+01
Coefficient B			7.84460e-01
Coefficient C			-4.57760e-04
Coefficient D			7.67000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	211.70	J/mol×K	273.00	Calculated Property
Cp,gas	253.73	J/mol×K	353.78	Calculated Property
Cp,gas	290.84	J/mol×K	434.56	Calculated Property
Cp,gas	323.29	J/mol×K	515.33	Calculated Property
Cp,gas	351.31	J/mol×K	596.11	Calculated Property
Cp,gas	375.14	J/mol×K	676.89	Calculated Property
Cp,gas	395.04	J/mol×K	757.67	Calculated Property
Cp,gas	411.24	J/mol×K	838.44	Calculated Property
Cp,gas	423.97	J/mol×K	919.22	Calculated Property
Cp,gas	433.50	J/mol×K	1000.00	Calculated Property

Similar Compounds

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