Chemical Properties of 2-Hydroxy-5-nitrobenzyl alcohol, bis(trifluoroacetate)

InChI

InChI=1S/C11H5F6NO6/c12-10(13,14)8(19)23-4-5-3-6(18(21)22)1-2-7(5)24-9(20)11(15,16)17/h1-3H,4H2

InChI Key

KRUMBDKHYXTJHW-UHFFFAOYSA-N

Formula

C11H5F6NO6

SMILES

O=C(OCc1cc([N+](=O)[O-])ccc1OC(=O)C(F)(F)F)C(F)(F)F

Molecular Weight¹

361.15

• 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°	-1460.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-1751.30	kJ/mol	Joback Calculated Property
ΔfusH°	38.10	kJ/mol	Joback Calculated Property
ΔvapH°	71.09	kJ/mol	Joback Calculated Property
log10WS	-4.34		Crippen Calculated Property
logPoct/wat	2.668		Crippen Calculated Property
McVol	185.010	ml/mol	McGowan Calculated Property
Pc	2265.42	kPa	Joback Calculated Property
Inp	[1457.00; 1457.00]
Inp	1457.00		NIST
Inp	1457.00		NIST
Tboil	781.30	K	Joback Calculated Property
Tc	988.61	K	Joback Calculated Property
Tfus	561.50	K	Joback Calculated Property
Vc	0.759	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[529.59; 567.46]	J/mol×K	[781.30; 988.61]
Cp,gas	529.59	J/mol×K	781.30	Joback Calculated Property
Cp,gas	537.73	J/mol×K	815.85	Joback Calculated Property
Cp,gas	545.08	J/mol×K	850.40	Joback Calculated Property
Cp,gas	551.69	J/mol×K	884.95	Joback Calculated Property
Cp,gas	557.60	J/mol×K	919.51	Joback Calculated Property
Cp,gas	562.84	J/mol×K	954.06	Joback Calculated Property
Cp,gas	567.46	J/mol×K	988.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Hydroxy-5-nitrobenzyl alcohol, bis(trifluoroacetate).

Sources

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

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