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

InChI

InChI=1S/C25H32O2/c1-2-3-4-5-6-7-8-9-10-11-14-20-27-25(26)21-23-18-15-17-22-16-12-13-19-24(22)23/h12-13,15-19H,2-10,20-21H2,1H3

InChI Key

RROHAZYDKAJJDE-UHFFFAOYSA-N

Formula

C25H32O2

SMILES

CCCCCCCCCCC#CCOC(=O)Cc1cccc2ccccc12

Molecular Weight¹

364.53

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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	0.9139		Relay (1.0) Calculated Property
ΔfusH°	58.67	kJ/mol	Joback Calculated Property
IE	7.91	eV	Relay (1.0) Calculated Property
log10WS	-7.31		Relay (1.0) Calculated Property
logPoct/wat	6.460		Crippen Calculated Property
McVol	318.730	ml/mol	McGowan Calculated Property
Pc	1195.65	kPa	Joback Calculated Property
Inp	[1565.00; 1565.00]
Inp	1565.00		NIST
Inp	1565.00		NIST
Tboil	692.21	K	Relay (1.0) Calculated Property
Tc	937.94	K	Relay (1.0) Calculated Property
Tfus	312.03	K	Relay (1.0) Calculated Property
Vc	1.158	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[439.56; 1043.74]	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			-2.79190e+01
Coefficient B			2.03212e+00
Coefficient C			-1.25034e-03
Coefficient D			2.89880e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	439.56	J/mol×K	273.00	Calculated Property
Cp,gas	547.34	J/mol×K	353.78	Calculated Property
Cp,gas	642.83	J/mol×K	434.56	Calculated Property
Cp,gas	726.92	J/mol×K	515.33	Calculated Property
Cp,gas	800.55	J/mol×K	596.11	Calculated Property
Cp,gas	864.62	J/mol×K	676.89	Calculated Property
Cp,gas	920.06	J/mol×K	757.67	Calculated Property
Cp,gas	967.79	J/mol×K	838.44	Calculated Property
Cp,gas	1008.71	J/mol×K	919.22	Calculated Property
Cp,gas	1043.74	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Naphthaleneacetic 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.
These property values are available through the Cheméo API. A free account gives you an access key.