Chemical Properties of Hydratropic acid, tridec-2-yn-1-yl ester

InChI

InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-16-19-24-22(23)20(2)21-17-14-13-15-18-21/h13-15,17-18,20H,3-11,19H2,1-2H3

InChI Key

YHGYEFHSUCZMQR-UHFFFAOYSA-N

Formula

C22H32O2

SMILES

CCCCCCCCCCC#CCOC(=O)C(C)c1ccccc1

Molecular Weight¹

328.50

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-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
ΔfusH°	50.74	kJ/mol	Joback Calculated Property
ΔvapH°	101.31	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
logPoct/wat	5.868		Crippen Calculated Property
McVol	295.920	ml/mol	McGowan Calculated Property
Pc	1252.15	kPa	Joback Calculated Property
Inp	[2423.00; 2423.00]
Inp	2423.00		NIST
Inp	2423.00		NIST
Tboil	612.22	K	Relay (1.0) Calculated Property
Tfus	290.90	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[889.13; 983.16]	J/mol×K	[796.42; 999.54]
Cp,gas	889.13	J/mol×K	796.42	Joback Calculated Property
Cp,gas	907.68	J/mol×K	830.27	Joback Calculated Property
Cp,gas	925.02	J/mol×K	864.13	Joback Calculated Property
Cp,gas	941.19	J/mol×K	897.98	Joback Calculated Property
Cp,gas	956.24	J/mol×K	931.84	Joback Calculated Property
Cp,gas	970.21	J/mol×K	965.69	Joback Calculated Property
Cp,gas	983.16	J/mol×K	999.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hydratropic acid, tridec-2-yn-1-yl ester.

Sources

• Cheméo Relay (1.0)
• 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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