Chemical Properties of Binapacryl (CAS 485-31-4)

InChI

InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3

InChI Key

ZRDUSMYWDRPZRM-UHFFFAOYSA-N

Formula

C15H18N2O6

SMILES

CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C

Molecular Weight¹

322.31

CAS

485-31-4

Other Names

• 2-Butenoic acid, 3-methyl-, 2-(1-methylpropyl)-4,6-dinitrophenyl ester
• 2-sec-Butyl-4,6-dinitrophenyl 3-methylcrotonate
• Crotonic acid, 3-methyl-, 2-sec-butyl-4,6-dinitrophenyl ester
• Acricid
• Ambox
• 2-sek.Butyl-4,6-dinitrofenylester kyseliny 3-methylkrotonove
• 2-sec-Butyl-4,6-dinitrophenyl-3,3-dimethylacrylate
• 2-sec-Butyl-4,6-dinitrophenyl 3-methyl-2-butenoate
• 2-sec-Butyl-4,6-dinitrophenyl senecioate
• Dapacryl
• 3,3 Dimethyl-acrylate de 2,4-dinitro-6-(1-methylpropyle) phenyle
• 3,3-Dimethylacrylic acid 2-sec-butyl-4,6-dinitrophenyl ester
• Dinapacryl
• 4,6-Dinitro-2-sec-butylphenyl «beta»,«beta»-dimethylacrylate
• 2,4-Dinitro-6-sec-butylphenyl 2-methylcrotonate
• 4,6-Dinitrophenyl-2-sec-butyl-3-methyl-2-butenonate
• Dinoseb, 3,3-dimethylacryl ester
• Dinoseb methacrylate
• Endosan
• ENT 25,793
• FMC 9044
• HOE 2784
• HOE 2784 OA
• 3-Methyl-2-butenoic acid 2-sec-butyl-4,6-dinitrophenyl ester
• 3-Methyl-2-butenoic acid 2-(1-methylpropyl)-4,6-dinitrophenyl ester
• 3-Methylcrotonic acid 2-sec-butyl-4,6-dinitrophenyl ester
• (6-(1-Methyl-propyl)-2,4-dinitro-fenyl)-3,3-dimethyl-acrylaat
• 2-(1-Methylpropyl)-4,6-dinitrophenyl «beta»,«beta»-dimethacrylate
• (6-(1-Methyl-propyl)-2,4-dinitro-phenyl)-3,3-dimethyl-acrylat
• (6-(1-Metil-propil)-2,4-dinitro-fenil)-3,3-dimetil-acrilato
• Morocide
• Morrocid
• NIA 9044
• Niagara 9044
• Phenol, 2-sec-butyl-4,6-dinitro-, 3-methylcrotonate
• Senecioic acid 2-sec butyl-4,6-dinitrophenyl ester
• 2-sec-Butyl-4,6-dinitrophenyl 3-methylcrotonate (binapacryl)

• 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_fusH : Enthalpy of fusion at a given temperature (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	0.8768		Relay (1.0) Calculated Property
ΔfG°	65.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-356.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.36	kJ/mol	Joback Calculated Property
ΔvapH°	93.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.06	eV	Relay (1.0) Calculated Property
log10WS	-5.14		Relay (1.0) Calculated Property
logPoct/wat	3.888		Crippen Calculated Property
McVol	236.430	ml/mol	McGowan Calculated Property
Pc	1998.33	kPa	Joback Calculated Property
Inp	[2200.00; 2247.00]
Inp	2200.00		NIST
Inp	2247.00		NIST
Tboil	591.14	K	Relay (1.0) Calculated Property
Tc	903.72	K	Relay (1.0) Calculated Property
Tfus	343.76 ± 0.20	K	NIST
Vc	0.804	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[726.67; 777.61]	J/mol×K	[967.79; 1218.59]
Cp,gas	726.67	J/mol×K	967.79	Joback Calculated Property
Cp,gas	737.63	J/mol×K	1009.59	Joback Calculated Property
Cp,gas	747.52	J/mol×K	1051.39	Joback Calculated Property
Cp,gas	756.40	J/mol×K	1093.19	Joback Calculated Property
Cp,gas	764.33	J/mol×K	1134.99	Joback Calculated Property
Cp,gas	771.38	J/mol×K	1176.79	Joback Calculated Property
Cp,gas	777.61	J/mol×K	1218.59	Joback Calculated Property
ΔfusH	18.89	kJ/mol	341.30	NIST

Similar Compounds

Find more compounds similar to Binapacryl.

Sources

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

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