Chemical Properties of Phthalic acid, isobutyl 4-nitrobenzyl ester

InChI

InChI=1S/C19H19NO6/c1-13(2)11-25-18(21)16-5-3-4-6-17(16)19(22)26-12-14-7-9-15(10-8-14)20(23)24/h3-10,13H,11-12H2,1-2H3

InChI Key

YRTNMFOGUNBUGA-UHFFFAOYSA-N

Formula

C19H19NO6

SMILES

CC(C)COC(=O)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

357.36

• 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).
• 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°	48.85	kJ/mol	Joback Calculated Property
IE	9.37	eV	Relay (1.0) Calculated Property
log10WS	-5.07		Relay (1.0) Calculated Property
logPoct/wat	3.765		Crippen Calculated Property
McVol	263.350	ml/mol	McGowan Calculated Property
Inp	[3245.00; 3245.00]
Inp	3245.00		NIST
Inp	3245.00		NIST
Tboil	667.51	K	Relay (1.0) Calculated Property
Tfus	312.00	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[810.90; 848.30]	J/mol×K	[965.48; 1209.98]
Cp,gas	810.90	J/mol×K	965.48	Joback Calculated Property
Cp,gas	820.83	J/mol×K	1006.23	Joback Calculated Property
Cp,gas	829.21	J/mol×K	1046.98	Joback Calculated Property
Cp,gas	836.10	J/mol×K	1087.73	Joback Calculated Property
Cp,gas	841.55	J/mol×K	1128.48	Joback Calculated Property
Cp,gas	845.59	J/mol×K	1169.23	Joback Calculated Property
Cp,gas	848.30	J/mol×K	1209.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, isobutyl 4-nitrobenzyl 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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