Chemical Properties of 3,7-Dimethyloct-6-enyl 3,5-dinitrobenzoate

InChI

InChI=1S/C17H22N2O6/c1-12(2)5-4-6-13(3)7-8-25-17(20)14-9-15(18(21)22)11-16(10-14)19(23)24/h5,9-11,13H,4,6-8H2,1-3H3

InChI Key

HEVIMRBTPATVSL-UHFFFAOYSA-N

Formula

C17H22N2O6

SMILES

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

Molecular Weight¹

350.37

• 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	0.9460		Relay (... Calculated Property
ΔfG°	91.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-397.32	kJ/mol	Relay (... Calculated Property
ΔfusH°	53.93	kJ/mol	Joback Calculated Property
ΔvapH°	104.72	kJ/mol	Relay (... Calculated Property
IE	9.37	eV	Relay (... Calculated Property
log10WS	-5.61		Relay (... Calculated Property
logPoct/wat	4.432		Crippen Calculated Property
McVol	264.610	ml/mol	McGowan Calculated Property
Pc	1716.03	kPa	Joback Calculated Property
Inp	[2580.00; 2580.00]
Inp	2580.00		NIST
Inp	2580.00		NIST
Tboil	631.44	K	Relay (... Calculated Property
Tc	914.82	K	Relay (... Calculated Property
Tfus	308.23	K	Relay (... Calculated Property
Vc	0.909	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[843.97; 898.65]	J/mol×K	[1008.57; 1254.70]
Cp,gas	843.97	J/mol×K	1008.57	Joback Calculated Property
Cp,gas	855.45	J/mol×K	1049.59	Joback Calculated Property
Cp,gas	865.87	J/mol×K	1090.61	Joback Calculated Property
Cp,gas	875.33	J/mol×K	1131.64	Joback Calculated Property
Cp,gas	883.89	J/mol×K	1172.66	Joback Calculated Property
Cp,gas	891.64	J/mol×K	1213.68	Joback Calculated Property
Cp,gas	898.65	J/mol×K	1254.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,7-Dimethyloct-6-enyl 3,5-dinitrobenzoate.

Sources

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

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