Chemical Properties of Sebacic acid, heptyl 3-nitro-4-fluorobenzyl ester

InChI

InChI=1S/C24H36FNO6/c1-2-3-4-9-12-17-31-23(27)13-10-7-5-6-8-11-14-24(28)32-19-20-15-16-21(25)22(18-20)26(29)30/h15-16,18H,2-14,17,19H2,1H3

InChI Key

WRKXYNGOCDVQKM-UHFFFAOYSA-N

Formula

C24H36FNO6

SMILES

CCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(F)c([N+](=O)[O-])c1

Molecular Weight¹

453.55

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	74.36	kJ/mol	Joback Calculated Property
ΔvapH°	126.59	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.79		Relay (1.0) Calculated Property
logPoct/wat	6.411		Crippen Calculated Property
McVol	359.330	ml/mol	McGowan Calculated Property
Inp	[3244.00; 3244.00]
Inp	3244.00		NIST
Inp	3244.00		NIST
Tboil	680.84	K	Relay (1.0) Calculated Property
Tfus	305.61	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[1222.06; 1272.60]	J/mol×K	[1052.91; 1290.84]
Cp,gas	1222.06	J/mol×K	1052.91	Joback Calculated Property
Cp,gas	1234.65	J/mol×K	1092.57	Joback Calculated Property
Cp,gas	1245.50	J/mol×K	1132.22	Joback Calculated Property
Cp,gas	1254.65	J/mol×K	1171.88	Joback Calculated Property
Cp,gas	1262.18	J/mol×K	1211.53	Joback Calculated Property
Cp,gas	1268.15	J/mol×K	1251.19	Joback Calculated Property
Cp,gas	1272.60	J/mol×K	1290.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, heptyl 3-nitro-4-fluorobenzyl 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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