Chemical Properties of Prop-2-ynyl 3-chlorobenzoate

InChI

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

InChI Key

LTRKIUGMBLDIDV-UHFFFAOYSA-N

Formula

C10H7ClO2

SMILES

C#CCOC(=O)c1cccc(Cl)c1

Molecular Weight¹

194.61

Other Names

• Benzoic acid, 3-chloro, 2-propynyl ester

• 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).
• 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	-95.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.85	kJ/mol	Joback Calculated Property
IE	9.42	eV	Relay (1.0) Calculated Property
log10WS	-3.57		Relay (1.0) Calculated Property
logPoct/wat	2.130		Crippen Calculated Property
McVol	139.080	ml/mol	McGowan Calculated Property
Inp	[1401.00; 1449.00]
Inp	1404.00		NIST
Inp	1411.00		NIST
Inp	1420.00		NIST
Inp	1449.00		NIST
Inp	1411.00		NIST
Inp	1401.00		NIST
Inp	1408.00		NIST
Inp	1449.00		NIST
Inp	1404.00		NIST
Ip	[2194.00; 2231.00]
Ip	2194.00		NIST
Ip	2194.00		NIST
Ip	2207.00		NIST
Ip	2222.00		NIST
Ip	2231.00		NIST
Ip	2208.00		NIST
Ip	2214.00		NIST
Ip	2231.00		NIST
Tboil	537.19	K	Relay (1.0) Calculated Property
Tfus	283.99	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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 Prop-2-ynyl 3-chlorobenzoate.

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.
These property values are available through the Cheméo API. A free account gives you an access key.