Chemical Properties of Pimelic acid, 5-chloro-2-nitrobenzyl octyl ester

InChI

InChI=1S/C22H32ClNO6/c1-2-3-4-5-6-10-15-29-21(25)11-8-7-9-12-22(26)30-17-18-16-19(23)13-14-20(18)24(27)28/h13-14,16H,2-12,15,17H2,1H3

InChI Key

KQWHEKXVCMTIPZ-UHFFFAOYSA-N

Formula

C22H32ClNO6

SMILES

CCCCCCCCOC(=O)CCCCCC(=O)OCc1cc(Cl)ccc1[N+](=O)[O-]

Molecular Weight¹

441.95

• 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).
• 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
ΔfG°	-216.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-799.92	kJ/mol	Joback Calculated Property
ΔfusH°	67.13	kJ/mol	Joback Calculated Property
ΔvapH°	107.45	kJ/mol	Joback Calculated Property
log10WS	-7.69		Crippen Calculated Property
logPoct/wat	6.146		Crippen Calculated Property
McVol	341.620	ml/mol	McGowan Calculated Property
Pc	1139.80	kPa	Joback Calculated Property
Inp	[3179.00; 3179.00]
Inp	3179.00		NIST
Inp	3179.00		NIST
Tboil	1081.25	K	Joback Calculated Property
Tc	1323.87	K	Joback Calculated Property
Tfus	707.01	K	Joback Calculated Property
Vc	1.339	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1126.96; 1172.30]	J/mol×K	[1081.25; 1323.87]
Cp,gas	1126.96	J/mol×K	1081.25	Joback Calculated Property
Cp,gas	1138.28	J/mol×K	1121.69	Joback Calculated Property
Cp,gas	1148.02	J/mol×K	1162.12	Joback Calculated Property
Cp,gas	1156.25	J/mol×K	1202.56	Joback Calculated Property
Cp,gas	1163.00	J/mol×K	1243.00	Joback Calculated Property
Cp,gas	1168.33	J/mol×K	1283.44	Joback Calculated Property
Cp,gas	1172.30	J/mol×K	1323.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pimelic acid, 5-chloro-2-nitrobenzyl octyl ester.

Sources

• 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.