Chemical Properties of 5-Bromovaleric acid, 2-(1-adamantyl)ethyl ester

InChI

InChI=1S/C17H27BrO2/c18-5-2-1-3-16(19)20-6-4-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,1-12H2

InChI Key

DWFTVALNRLUJIW-UHFFFAOYSA-N

Formula

C17H27BrO2

SMILES

O=C(CCCCBr)OCCC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

343.30

• 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_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	0.7302		Relay (1.0) Calculated Property
ΔfG°	29.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-635.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.94	kJ/mol	Joback Calculated Property
ΔvapH°	94.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
log10WS	-5.86		Relay (1.0) Calculated Property
logPoct/wat	4.701		Crippen Calculated Property
McVol	242.750	ml/mol	McGowan Calculated Property
Pc	1877.28	kPa	Joback Calculated Property
Inp	[2354.00; 2354.00]
Inp	2354.00		NIST
Inp	2354.00		NIST
Tboil	645.33	K	Relay (1.0) Calculated Property
Tc	879.00	K	Relay (1.0) Calculated Property
Tfus	425.85	K	Relay (1.0) Calculated Property
Vc	0.871	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[741.82; 851.34]	J/mol×K	[750.87; 966.71]
Cp,gas	741.82	J/mol×K	750.87	Joback Calculated Property
Cp,gas	761.26	J/mol×K	786.84	Joback Calculated Property
Cp,gas	779.96	J/mol×K	822.82	Joback Calculated Property
Cp,gas	798.12	J/mol×K	858.79	Joback Calculated Property
Cp,gas	815.95	J/mol×K	894.76	Joback Calculated Property
Cp,gas	833.62	J/mol×K	930.74	Joback Calculated Property
Cp,gas	851.34	J/mol×K	966.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Bromovaleric acid, 2-(1-adamantyl)ethyl ester.

Sources

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

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