Chemical Properties of Bicyclo[2.2.1]heptan-2-one, 4,7,7-trimethyl-, (1R)- (CAS 13854-85-8)

InChI

InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)6-8(7)11/h7H,4-6H2,1-3H3/t7-,10?/m0/s1

InChI Key

HFQTYOGWDNGZMS-BYDSUWOYSA-N

Formula

C10H16O

SMILES

CC12CCC(C(=O)C1)C2(C)C

Molecular Weight¹

152.23

CAS

13854-85-8

Other Names

• 3-Bornanone, (1R,4R)-
• 3-Bornanone, (+)-
• 3-Bornanone, (1R,4R)-(+)-
• 4,7,7-Trimethylbicyclo[2.2.1]heptan-2-one-, (1R,4R)-
• D-3-Bornanone

• 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_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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°	1.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-237.85	kJ/mol	Joback Calculated Property
ΔfusH°	3.81	kJ/mol	Joback Calculated Property
ΔvapH°	39.49	kJ/mol	Joback Calculated Property
log10WS	-2.35		Crippen Calculated Property
logPoct/wat	2.402		Crippen Calculated Property
McVol	131.610	ml/mol	McGowan Calculated Property
Pc	3082.99	kPa	Joback Calculated Property
Inp	[1149.00; 1149.00]
Inp	1149.00		NIST
Inp	1149.00		NIST
Tboil	509.58	K	Joback Calculated Property
Tc	742.46	K	Joback Calculated Property
Tfus	346.60	K	Joback Calculated Property
Vc	0.503	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[324.29; 417.76]	J/mol×K	[509.58; 742.46]
Cp,gas	324.29	J/mol×K	509.58	Joback Calculated Property
Cp,gas	342.61	J/mol×K	548.39	Joback Calculated Property
Cp,gas	359.48	J/mol×K	587.21	Joback Calculated Property
Cp,gas	375.18	J/mol×K	626.02	Joback Calculated Property
Cp,gas	389.96	J/mol×K	664.83	Joback Calculated Property
Cp,gas	404.06	J/mol×K	703.65	Joback Calculated Property
Cp,gas	417.76	J/mol×K	742.46	Joback Calculated Property
ΔsubH	[49.80; 55.00]	kJ/mol	[331.00; 429.50]
ΔsubH	55.00	kJ/mol	331.00	NIST
ΔsubH	54.20	kJ/mol	340.50	NIST
ΔsubH	49.80	kJ/mol	429.50	NIST
ΔvapH	44.60	kJ/mol	470.00	NIST

Similar Compounds

Find more compounds similar to Bicyclo[2.2.1]heptan-2-one, 4,7,7-trimethyl-, (1R)-.

Sources

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

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