Chemical Properties of p-Toluic acid, tridec-2-ynyl ester

InChI

InChI=1S/C21H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-18-23-21(22)20-16-14-19(2)15-17-20/h14-17H,3-11,18H2,1-2H3

InChI Key

OMXBIUIPNJPHKC-UHFFFAOYSA-N

Formula

C21H30O2

SMILES

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

Molecular Weight¹

314.46

Other Names

• p-toluylic acid, tridec-2-ynyl ester

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8600		Relay (1.0) Calculated Property
ΔfH°gas	-290.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.71	kJ/mol	Joback Calculated Property
IE	8.64	eV	Relay (1.0) Calculated Property
log10WS	-6.85		Relay (1.0) Calculated Property
logPoct/wat	5.686		Crippen Calculated Property
McVol	281.830	ml/mol	McGowan Calculated Property
Pc	1359.63	kPa	Joback Calculated Property
Inp	[2440.30; 2440.30]
Inp	2440.30		NIST
Inp	2440.30		NIST
Tboil	627.11	K	Relay (1.0) Calculated Property
Tc	839.33	K	Relay (1.0) Calculated Property
Tfus	301.03	K	Relay (1.0) Calculated Property
Vc	1.034	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation 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	[836.53; 928.06]	J/mol×K	[796.83; 1001.35]
Cp,gas	836.53	J/mol×K	796.83	Joback Calculated Property
Cp,gas	854.43	J/mol×K	830.92	Joback Calculated Property
Cp,gas	871.22	J/mol×K	865.00	Joback Calculated Property
Cp,gas	886.94	J/mol×K	899.09	Joback Calculated Property
Cp,gas	901.63	J/mol×K	933.18	Joback Calculated Property
Cp,gas	915.32	J/mol×K	967.27	Joback Calculated Property
Cp,gas	928.06	J/mol×K	1001.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to p-Toluic 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.