Chemical Properties of 2-Chloro-5-nitrobenzyl alcohol, 3-methylbutyl ether

InChI

InChI=1S/C12H16ClNO3/c1-9(2)5-6-17-8-10-7-11(14(15)16)3-4-12(10)13/h3-4,7,9H,5-6,8H2,1-2H3

InChI Key

QYVSKUWQRXVOKJ-UHFFFAOYSA-N

Formula

C12H16ClNO3

SMILES

CC(C)CCOCc1cc([N+](=O)[O-])ccc1Cl

Molecular Weight¹

257.71

• 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°	59.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-241.42	kJ/mol	Joback Calculated Property
ΔfusH°	33.32	kJ/mol	Joback Calculated Property
ΔvapH°	68.90	kJ/mol	Joback Calculated Property
log10WS	-4.63		Crippen Calculated Property
logPoct/wat	3.811		Crippen Calculated Property
McVol	191.710	ml/mol	McGowan Calculated Property
Pc	2261.11	kPa	Joback Calculated Property
Inp	[1893.00; 1893.00]
Inp	1893.00		NIST
Inp	1893.00		NIST
Tboil	721.85	K	Joback Calculated Property
Tc	952.43	K	Joback Calculated Property
Tfus	457.22	K	Joback Calculated Property
Vc	0.743	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[507.91; 577.07]	J/mol×K	[721.85; 952.43]
Cp,gas	507.91	J/mol×K	721.85	Joback Calculated Property
Cp,gas	521.80	J/mol×K	760.28	Joback Calculated Property
Cp,gas	534.71	J/mol×K	798.71	Joback Calculated Property
Cp,gas	546.66	J/mol×K	837.14	Joback Calculated Property
Cp,gas	557.69	J/mol×K	875.57	Joback Calculated Property
Cp,gas	567.82	J/mol×K	914.00	Joback Calculated Property
Cp,gas	577.07	J/mol×K	952.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Chloro-5-nitrobenzyl alcohol, 3-methylbutyl ether.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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