Chemical Properties of Diglycolic acid, butyl 4-cyanophenyl ester

InChI

InChI=1S/C15H17NO5/c1-2-3-8-20-14(17)10-19-11-15(18)21-13-6-4-12(9-16)5-7-13/h4-7H,2-3,8,10-11H2,1H3

InChI Key

KHDUPPSQPOBQGB-UHFFFAOYSA-N

Formula

C15H17NO5

SMILES

CCCCOC(=O)COCC(=O)Oc1ccc(C#N)cc1

Molecular Weight¹

291.30

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	39.69	kJ/mol	Joback Calculated Property
ΔvapH°	96.10	kJ/mol	Relay (1.0) Calculated Property
IE	8.98	eV	Relay (1.0) Calculated Property
logPoct/wat	1.824		Crippen Calculated Property
McVol	220.580	ml/mol	McGowan Calculated Property
Inp	[2803.00; 2803.00]
Inp	2803.00		NIST
Inp	2803.00		NIST
Tboil	644.05	K	Relay (1.0) Calculated Property
Tc	853.08	K	Relay (1.0) Calculated Property
Tfus	306.96	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[634.42; 687.28]	J/mol×K	[815.40; 1026.52]
Cp,gas	634.42	J/mol×K	815.40	Joback Calculated Property
Cp,gas	645.98	J/mol×K	850.59	Joback Calculated Property
Cp,gas	656.45	J/mol×K	885.77	Joback Calculated Property
Cp,gas	665.81	J/mol×K	920.96	Joback Calculated Property
Cp,gas	674.08	J/mol×K	956.14	Joback Calculated Property
Cp,gas	681.23	J/mol×K	991.33	Joback Calculated Property
Cp,gas	687.28	J/mol×K	1026.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, butyl 4-cyanophenyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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