Chemical Properties of 1,3-Benzenedicarboxylic acid, 5-nitro-, bis(1-methylethyl) ester (CAS 10552-74-6)

InChI

InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3

InChI Key

VJAWBEFMCIINFU-UHFFFAOYSA-N

Formula

C14H17NO6

SMILES

CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1

Molecular Weight¹

295.29

CAS

10552-74-6

Other Names

• Nitrothal-isopropyl
• Nitrothol isopropyl
• BAS 30000F
• Bis(1-methylethyl) 5-nitro-1,3-benzenedicarboxylate
• Nitrothale-isopropyl
• diisopropyl 5-nitroisophthalate

• 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).
• 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
ΔfH°gas	-746.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.33	kJ/mol	Joback Calculated Property
ΔvapH°	87.35	kJ/mol	Relay (1.0) Calculated Property
IE	9.91	eV	Relay (1.0) Calculated Property
log10WS	-3.89		Relay (1.0) Calculated Property
logPoct/wat	2.725		Crippen Calculated Property
McVol	216.660	ml/mol	McGowan Calculated Property
Inp	[2007.00; 2013.00]
Inp	2007.00		NIST
Inp	2013.00		NIST
Inp	2009.00		NIST
Inp	2009.00		NIST
Tboil	587.31	K	Relay (1.0) Calculated Property
Tfus	331.68	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[309.54; 680.52]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.78000e+01
Coefficient B			1.13754e+00
Coefficient C			-5.30520e-04
Coefficient D			3.57000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	309.54	J/mol×K	273.00	Calculated Property
Cp,gas	375.42	J/mol×K	353.78	Calculated Property
Cp,gas	434.87	J/mol×K	434.56	Calculated Property
Cp,gas	488.01	J/mol×K	515.33	Calculated Property
Cp,gas	534.94	J/mol×K	596.11	Calculated Property
Cp,gas	575.79	J/mol×K	676.89	Calculated Property
Cp,gas	610.65	J/mol×K	757.67	Calculated Property
Cp,gas	639.66	J/mol×K	838.44	Calculated Property
Cp,gas	662.91	J/mol×K	919.22	Calculated Property
Cp,gas	680.52	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Benzenedicarboxylic acid, 5-nitro-, bis(1-methylethyl) 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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