Chemical Properties of Benzeneethanol, 3-nitro-, acetate (ester) (CAS 68527-46-8)

InChI

InChI=1S/C10H11NO4/c1-8(12)15-6-5-9-3-2-4-10(7-9)11(13)14/h2-4,7H,5-6H2,1H3

InChI Key

DHCRSUDNZBCHMQ-UHFFFAOYSA-N

Formula

C10H11NO4

SMILES

CC(=O)OCCc1cccc([N+](=O)[O-])c1

Molecular Weight¹

209.20

CAS

68527-46-8

Other Names

• Acetic acid, 2-(3-nitrophenyl)ethyl ester
• m-nitrophenethyl acetate

• 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°	-62.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-280.23	kJ/mol	Joback Calculated Property
ΔfusH°	29.46	kJ/mol	Joback Calculated Property
ΔvapH°	66.54	kJ/mol	Joback Calculated Property
log10WS	-2.62		Crippen Calculated Property
logPoct/wat	1.700		Crippen Calculated Property
McVol	152.860	ml/mol	McGowan Calculated Property
Pc	3072.75	kPa	Joback Calculated Property
Inp	[1718.00; 1718.00]
Inp	1718.00		NIST
Inp	1718.00		NIST
Tboil	687.99	K	Joback Calculated Property
Tc	925.31	K	Joback Calculated Property
Tfus	457.17	K	Joback Calculated Property
Vc	0.594	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[395.14; 454.81]	J/mol×K	[687.99; 925.31]
Cp,gas	395.14	J/mol×K	687.99	Joback Calculated Property
Cp,gas	407.29	J/mol×K	727.54	Joback Calculated Property
Cp,gas	418.53	J/mol×K	767.10	Joback Calculated Property
Cp,gas	428.88	J/mol×K	806.65	Joback Calculated Property
Cp,gas	438.36	J/mol×K	846.20	Joback Calculated Property
Cp,gas	446.99	J/mol×K	885.75	Joback Calculated Property
Cp,gas	454.81	J/mol×K	925.31	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzeneethanol, 3-nitro-, acetate (ester).

Sources

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

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