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

InChI

InChI=1S/C10H7NO4/c1-2-7-15-10(12)8-3-5-9(6-4-8)11(13)14/h1,3-6H,7H2

InChI Key

GFKCCMNDZCDTGK-UHFFFAOYSA-N

Formula

C10H7NO4

SMILES

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

Molecular Weight¹

205.17

Other Names

• 2-Propynyl 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	-47.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.01	kJ/mol	Joback Calculated Property
ΔvapH°	90.93	kJ/mol	Relay (1.0) Calculated Property
IE	9.99	eV	Relay (1.0) Calculated Property
log10WS	-3.54		Relay (1.0) Calculated Property
logPoct/wat	1.385		Crippen Calculated Property
McVol	144.260	ml/mol	McGowan Calculated Property
Inp	[1586.00; 1603.00]
Inp	1587.00		NIST
Inp	1586.00		NIST
Inp	1587.00		NIST
Inp	1593.00		NIST
Inp	Outlier 1603.00		NIST
Inp	1586.00		NIST
Ip	[2644.00; 2672.00]
Ip	2644.00		NIST
Ip	2644.00		NIST
Ip	2661.00		NIST
Ip	2672.00		NIST
Ip	2644.00		NIST
Tboil	579.56	K	Relay (1.0) Calculated Property
Tfus	352.38	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	[195.24; 410.33]	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			1.88710e+01
Coefficient B			7.66060e-01
Coefficient C			-4.64090e-04
Coefficient D			8.94900e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	195.24	J/mol×K	273.00	Calculated Property
Cp,gas	235.76	J/mol×K	353.78	Calculated Property
Cp,gas	271.47	J/mol×K	434.56	Calculated Property
Cp,gas	302.65	J/mol×K	515.33	Calculated Property
Cp,gas	329.57	J/mol×K	596.11	Calculated Property
Cp,gas	352.53	J/mol×K	676.89	Calculated Property
Cp,gas	371.80	J/mol×K	757.67	Calculated Property
Cp,gas	387.67	J/mol×K	838.44	Calculated Property
Cp,gas	400.42	J/mol×K	919.22	Calculated Property
Cp,gas	410.33	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-nitro, 2-propynyl 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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