Chemical Properties of (1R ,1'R )-1-(6,6-dimethyl-bicyclo[3.1.1]hept-2-en- 2-yl)-1-hydroxy-2-propanone, R

InChI

InChI=1S/C12H18O2/c1-7(13)11(14)9-5-4-8-6-10(9)12(8,2)3/h5,8,10-11,14H,4,6H2,1-3H3/t8-,10-,11+/m1/s1

InChI Key

XMRUZCWDOKBXED-IEBDPFPHSA-N

Formula

C12H18O2

SMILES

CC(=O)C(O)C1=CCC2CC1C2(C)C

Molecular Weight¹

194.27

• 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.
• I : 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	0.5080		Relay (... Calculated Property
ΔfG°	-101.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-370.58	kJ/mol	Relay (... Calculated Property
ΔfusH°	18.78	kJ/mol	Joback Calculated Property
ΔvapH°	74.18	kJ/mol	Relay (... Calculated Property
IE	8.58	eV	Relay (... Calculated Property
log10WS	-2.06		Relay (... Calculated Property
logPoct/wat	1.929		Crippen Calculated Property
McVol	161.360	ml/mol	McGowan Calculated Property
Pc	2802.44	kPa	Joback Calculated Property
Inp	[1362.00; 1362.00]
Inp	1362.00		NIST
Inp	1362.00		NIST
I	1966.00		NIST
Tboil	518.34	K	Relay (... Calculated Property
Tc	797.77	K	Relay (... Calculated Property
Tfus	376.53	K	Relay (... Calculated Property
Vc	0.542	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[452.88; 530.37]	J/mol×K	[637.03; 839.39]
Cp,gas	452.88	J/mol×K	637.03	Joback Calculated Property
Cp,gas	467.24	J/mol×K	670.76	Joback Calculated Property
Cp,gas	480.86	J/mol×K	704.48	Joback Calculated Property
Cp,gas	493.86	J/mol×K	738.21	Joback Calculated Property
Cp,gas	506.35	J/mol×K	771.94	Joback Calculated Property
Cp,gas	518.48	J/mol×K	805.67	Joback Calculated Property
Cp,gas	530.37	J/mol×K	839.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to (1R ,1'R )-1-(6,6-dimethyl-bicyclo[3.1.1]hept-2-en- 2-yl)-1-hydroxy-2-propanone, R.

Sources

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

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