Chemical Properties of Glutaric acid, 2-(cyclohexyl)ethyl tridec-2-yn-1-yl ester

InChI

InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-15-22-29-25(27)19-16-20-26(28)30-23-21-24-17-13-12-14-18-24/h24H,2-10,12-14,16-23H2,1H3

InChI Key

CRHYQLJWNQOKRK-UHFFFAOYSA-N

Formula

C26H44O4

SMILES

CCCCCCCCCCC#CCOC(=O)CCCC(=O)OCCC1CCCCC1

Molecular Weight¹

420.63

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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	1.0311		Relay (1.0) Calculated Property
ΔfH°gas	-905.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.79	kJ/mol	Joback Calculated Property
ΔvapH°	122.71	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.79		Relay (1.0) Calculated Property
logPoct/wat	6.748		Crippen Calculated Property
McVol	372.620	ml/mol	McGowan Calculated Property
Pc	896.95	kPa	Joback Calculated Property
Inp	[3041.00; 3041.00]
Inp	3041.00		NIST
Inp	3041.00		NIST
Tboil	686.57	K	Relay (1.0) Calculated Property
Tc	885.64	K	Relay (1.0) Calculated Property
Tfus	296.35	K	Relay (1.0) Calculated Property
Vc	1.358	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy 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	[1269.69; 1357.63]	J/mol×K	[939.47; 1150.89]
Cp,gas	1269.69	J/mol×K	939.47	Joback Calculated Property
Cp,gas	1288.45	J/mol×K	974.71	Joback Calculated Property
Cp,gas	1305.51	J/mol×K	1009.94	Joback Calculated Property
Cp,gas	1320.91	J/mol×K	1045.18	Joback Calculated Property
Cp,gas	1334.70	J/mol×K	1080.42	Joback Calculated Property
Cp,gas	1346.93	J/mol×K	1115.65	Joback Calculated Property
Cp,gas	1357.63	J/mol×K	1150.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 2-(cyclohexyl)ethyl 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.