Chemical Properties of D-Fenchone (CAS 4695-62-9)

InChI

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

InChI Key

LHXDLQBQYFFVNW-UHFFFAOYSA-N

Formula

C10H16O

SMILES

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

Molecular Weight¹

152.23

CAS

4695-62-9

Other Names

• (+)-fenchone
• (1S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
• (S)-Fenchone
• 1,3,3-Trimethylbicyclo(2.2.1)heptan-2-one, (1S)-
• 2-Norbornanone, 1,3,3-trimethyl-, (+)-
• 2-Norbornanone, 1,3,3-trimethyl-, (1S,4R)-(+)-
• 2-heptanone, 1,3,3-trimethylbicyclo[2.2.1]-
• 2-norbornanone, 1,3,3-trimethyl0, (1S,4R)-(+)-
• Bicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-, (1S)-
• Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-
• Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-, (1S,4R)-
• D(+)-fenchone
• D-(+)-Fenchone
• bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-, (1S)
• d-1,3,3-trimethyl-2-norbornanone
• d-1,3,3-trimethyl-2-norcamphanone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-213.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	3.81	kJ/mol	Joback Calculated Property
ΔvapH°	[51.10; 51.70]	kJ/mol
ΔvapH°	51.70 ± 0.10	kJ/mol	NIST
ΔvapH°	51.40 ± 0.10	kJ/mol	NIST
ΔvapH°	51.10 ± 0.10	kJ/mol	NIST
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	[-1.85; -1.85]
log10WS	-1.85		Aq. Solubility Prediction
log10WS	-1.85		Estimated Solubility
logPoct/wat	2.402		Crippen Calculated Property
McVol	131.610	ml/mol	McGowan Calculated Property
Tboil	[466.35; 466.70]	K
Tboil	466.70	K	NIST
Tboil	466.35 ± 0.30	K	NIST
Tfus	[278.52; 278.60]	K
Tfus	278.60	K	Thermodynamic study of selected monoterpenes II
Tfus	278.52	K	Aq. Solubility Prediction

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[47.00; 48.90]	kJ/mol	[374.50; 382.50]
ΔvapH	47.00	kJ/mol	374.50	NIST
ΔvapH	48.90	kJ/mol	382.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[166.62; 516.94]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.69420e+02
Coefficient B			1.63506e+00
Coefficient C			-1.68000e-03
Coefficient D			7.31300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	166.62	J/mol×K	273.00	Calculated Property
Cp,gas	231.14	J/mol×K	353.78	Calculated Property
Cp,gas	283.87	J/mol×K	434.56	Calculated Property
Cp,gas	327.11	J/mol×K	515.33	Calculated Property
Cp,gas	363.18	J/mol×K	596.11	Calculated Property
Cp,gas	394.40	J/mol×K	676.89	Calculated Property
Cp,gas	423.07	J/mol×K	757.67	Calculated Property
Cp,gas	451.51	J/mol×K	838.44	Calculated Property
Cp,gas	482.03	J/mol×K	919.22	Calculated Property
Cp,gas	516.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.97]	kPa	[301.00; 464.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.55655e+01
Coefficient B			-4.73368e+03
Coefficient C			-3.17290e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			301.00
Temperature range, max.			464.00
Pvap	0.13	kPa	301.00	Calculated Property
Pvap	0.40	kPa	319.11	Calculated Property
Pvap	1.07	kPa	337.22	Calculated Property
Pvap	2.55	kPa	355.33	Calculated Property
Pvap	5.54	kPa	373.44	Calculated Property
Pvap	11.13	kPa	391.56	Calculated Property
Pvap	20.92	kPa	409.67	Calculated Property
Pvap	37.09	kPa	427.78	Calculated Property
Pvap	62.55	kPa	445.89	Calculated Property
Pvap	100.97	kPa	464.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Fenchone.

Mixtures

• Ethanol + D-Fenchone
• D-Fenchone + Cyclohexane
• Benzene + D-Fenchone
• D-Fenchone + Carbon Tetrachloride

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Thermodynamic properties of chiral fenchones in some solutions at T = 298.15 K
• Thermodynamic study of selected monoterpenes II
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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