Chemical Properties of Glutaric acid, tridec-2-yn-1-yl cis-4-tert-butylcyclohexyl ester

InChI

InChI=1S/C28H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-23-31-26(29)17-16-18-27(30)32-25-21-19-24(20-22-25)28(2,3)4/h24-25H,5-13,16-23H2,1-4H3

InChI Key

PZUGPHAXGQXGAD-UHFFFAOYSA-N

Formula

C28H48O4

SMILES

CCCCCCCCCCC#CCOC(=O)CCCC(=O)OC1CCC(C(C)(C)C)CC1

Molecular Weight¹

448.68

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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	1.0040		Relay (1.0) Calculated Property
ΔfG°	-60.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-935.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	62.46	kJ/mol	Joback Calculated Property
ΔvapH°	123.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-7.12		Relay (1.0) Calculated Property
logPoct/wat	7.382		Crippen Calculated Property
McVol	400.800	ml/mol	McGowan Calculated Property
Pc	833.86	kPa	Joback Calculated Property
Inp	[3140.00; 3140.00]
Inp	3140.00		NIST
Inp	3140.00		NIST
Tboil	682.39	K	Relay (1.0) Calculated Property
Tc	895.37	K	Relay (1.0) Calculated Property
Tfus	328.82	K	Relay (1.0) Calculated Property
Vc	1.437	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1418.07; 1506.11]	J/mol×K	[1013.27; 1240.55]
Cp,gas	1418.07	J/mol×K	1013.27	Joback Calculated Property
Cp,gas	1437.02	J/mol×K	1051.15	Joback Calculated Property
Cp,gas	1454.17	J/mol×K	1089.03	Joback Calculated Property
Cp,gas	1469.57	J/mol×K	1126.91	Joback Calculated Property
Cp,gas	1483.31	J/mol×K	1164.79	Joback Calculated Property
Cp,gas	1495.47	J/mol×K	1202.67	Joback Calculated Property
Cp,gas	1506.11	J/mol×K	1240.55	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, tridec-2-yn-1-yl cis-4-tert-butylcyclohexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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