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

InChI

InChI=1S/C10H7ClO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h1,3-6H,7H2

InChI Key

ZPVCGAZGDLPYDO-UHFFFAOYSA-N

Formula

C10H7ClO2

SMILES

C#CCOC(=O)c1ccc(Cl)cc1

Molecular Weight¹

194.61

• 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	-99.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.85	kJ/mol	Joback Calculated Property
ΔvapH°	75.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.36	eV	Relay (1.0) Calculated Property
log10WS	-3.65		Relay (1.0) Calculated Property
logPoct/wat	2.130		Crippen Calculated Property
McVol	139.080	ml/mol	McGowan Calculated Property
Inp	[1400.00; 1418.00]
Inp	1402.00		NIST
Inp	1410.00		NIST
Inp	Outlier 1418.00		NIST
Inp	1408.00		NIST
Inp	1400.00		NIST
Inp	1405.00		NIST
Inp	1402.00		NIST
Inp	1408.00		NIST
I	[2190.00; 2231.00]
I	2190.00		NIST
I	2204.00		NIST
I	2217.00		NIST
I	2231.00		NIST
I	2203.00		NIST
I	2207.00		NIST
I	2190.00		NIST
I	2231.00		NIST
Tboil	544.03	K	Relay (1.0) Calculated Property
Tfus	323.14	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	[181.47; 372.37]	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			2.62710e+01
Coefficient B			6.73500e-01
Coefficient C			-4.06090e-04
Coefficient D			7.86900e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	181.47	J/mol×K	273.00	Calculated Property
Cp,gas	217.20	J/mol×K	353.78	Calculated Property
Cp,gas	248.72	J/mol×K	434.56	Calculated Property
Cp,gas	276.27	J/mol×K	515.33	Calculated Property
Cp,gas	300.12	J/mol×K	596.11	Calculated Property
Cp,gas	320.50	J/mol×K	676.89	Calculated Property
Cp,gas	337.67	J/mol×K	757.67	Calculated Property
Cp,gas	351.87	J/mol×K	838.44	Calculated Property
Cp,gas	363.35	J/mol×K	919.22	Calculated Property
Cp,gas	372.37	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-chloro, 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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