Chemical Properties of m-Anisic acid, tridec-2-ynyl ester

InChI

InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-24-21(22)19-15-14-16-20(18-19)23-2/h14-16,18H,3-11,17H2,1-2H3

InChI Key

MFXYRCBEMYFFSU-UHFFFAOYSA-N

Formula

C21H30O3

SMILES

CCCCCCCCCCC#CCOC(=O)c1cccc(OC)c1

Molecular Weight¹

330.46

• 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).
• 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
ΔfH°gas	-395.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.89	kJ/mol	Joback Calculated Property
ΔvapH°	108.46	kJ/mol	Relay (1.0) Calculated Property
IE	8.51	eV	Relay (1.0) Calculated Property
logPoct/wat	5.386		Crippen Calculated Property
McVol	287.700	ml/mol	McGowan Calculated Property
Pc	1342.74	kPa	Joback Calculated Property
Inp	[2535.50; 2535.50]
Inp	2535.50		NIST
Inp	2535.50		NIST
Tboil	636.57	K	Relay (1.0) Calculated Property
Tfus	295.95	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, 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	[866.52; 954.21]	J/mol×K	[819.25; 1023.62]
Cp,gas	866.52	J/mol×K	819.25	Joback Calculated Property
Cp,gas	883.93	J/mol×K	853.31	Joback Calculated Property
Cp,gas	900.19	J/mol×K	887.37	Joback Calculated Property
Cp,gas	915.32	J/mol×K	921.44	Joback Calculated Property
Cp,gas	929.36	J/mol×K	955.50	Joback Calculated Property
Cp,gas	942.31	J/mol×K	989.56	Joback Calculated Property
Cp,gas	954.21	J/mol×K	1023.62	Joback Calculated Property

Similar Compounds

Find more compounds similar to m-Anisic acid, tridec-2-ynyl 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.