Chemical Properties of 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid (CAS 19250-17-0)

InChI

InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)

InChI Key

XPHVDOXZJRTIMV-UHFFFAOYSA-N

Formula

C10H14O2

SMILES

CC1(C)C2CC=C(C(=O)O)C1C2

Molecular Weight¹

166.22

CAS

19250-17-0

Other Names

• Myrtenoic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• 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
ΔfusH°	21.57	kJ/mol	Joback Calculated Property
ΔvapH°	85.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
logPoct/wat	2.063		Crippen Calculated Property
McVol	133.180	ml/mol	McGowan Calculated Property
Inp	[1359.00; 1359.00]
Inp	1359.00		NIST
Inp	1359.00		NIST
Tboil	524.93	K	Relay (1.0) Calculated Property
Tfus	433.64	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[173.88; 486.92]	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			-1.29180e+02
Coefficient B			1.44674e+00
Coefficient C			-1.38424e-03
Coefficient D			5.53600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	173.88	J/mol×K	273.00	Calculated Property
Cp,gas	233.91	J/mol×K	353.78	Calculated Property
Cp,gas	283.54	J/mol×K	434.56	Calculated Property
Cp,gas	324.53	J/mol×K	515.33	Calculated Property
Cp,gas	358.62	J/mol×K	596.11	Calculated Property
Cp,gas	387.56	J/mol×K	676.89	Calculated Property
Cp,gas	413.12	J/mol×K	757.67	Calculated Property
Cp,gas	437.03	J/mol×K	838.44	Calculated Property
Cp,gas	461.04	J/mol×K	919.22	Calculated Property
Cp,gas	486.92	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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