Chemical Properties of (+)-cis-rose oxide (CAS 876-17-5)

InChI

InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3

InChI Key

CZCBTSFUTPZVKJ-UHFFFAOYSA-N

Formula

C10H18O

SMILES

CC(C)=CC1CC(C)CCO1

Molecular Weight¹

154.25

CAS

876-17-5

Other Names

• 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, (2R,4S)-rel-
• cis-Rose oxide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	21.43	kJ/mol	Joback Calculated Property
logPoct/wat	2.768		Crippen Calculated Property
McVol	142.470	ml/mol	McGowan Calculated Property
Inp	[1092.00; 1134.00]
Inp	Outlier 1134.00		NIST
Inp	1113.00		NIST
Inp	1121.00		NIST
Inp	1097.00		NIST
Inp	1097.00		NIST
Inp	1097.00		NIST
Inp	1097.00		NIST
Inp	1111.00		NIST
Inp	1111.00		NIST
Inp	1097.00		NIST
Inp	1097.00		NIST
Inp	1111.00		NIST
Inp	1097.00		NIST
Inp	1111.00		NIST
Inp	Outlier 1128.00		NIST
Inp	1108.00		NIST
Inp	1112.00		NIST
Inp	1099.00		NIST
Inp	1096.00		NIST
Inp	1102.00		NIST
Inp	1111.00		NIST
Inp	1107.00		NIST
Inp	1111.00		NIST
Inp	1107.00		NIST
Inp	1109.00		NIST
Inp	1093.00		NIST
Inp	1098.00		NIST
Inp	1092.00		NIST
Inp	1092.00		NIST
Inp	1099.00		NIST
Inp	1115.00		NIST
Inp	1112.00		NIST
Inp	1114.00		NIST
Inp	1110.00		NIST
Inp	1098.00		NIST
Inp	1097.00		NIST
Inp	1096.00		NIST
Inp	1112.00		NIST
Inp	1112.00		NIST
Inp	1097.00		NIST
Inp	1117.00		NIST
Inp	1100.00		NIST
Inp	1111.00		NIST
Inp	Outlier 1134.00		NIST
Inp	1097.00		NIST
Inp	1102.00		NIST
Ip	[1331.00; 1369.00]
Ip	1368.00		NIST
Ip	1345.00		NIST
Ip	1358.00		NIST
Ip	1358.00		NIST
Ip	1358.00		NIST
Ip	1332.00		NIST
Ip	1358.00		NIST
Ip	1331.00		NIST
Ip	1346.00		NIST
Ip	1331.00		NIST
Ip	1369.00		NIST
Ip	1355.00		NIST
Ip	1354.00		NIST
Ip	1349.00		NIST
Ip	1344.00		NIST
Ip	1369.00		NIST
Ip	1338.00		NIST
Ip	1338.00		NIST
Ip	1348.00		NIST
Ip	1331.00		NIST
Ip	1358.00		NIST
Ip	1362.00		NIST
Ip	1354.00		NIST
Ip	1354.00		NIST
Ip	1364.00		NIST
Ip	1337.00		NIST
Ip	1337.00		NIST
Ip	1358.00		NIST
Ip	1331.00		NIST
Ip	1369.00		NIST
Ip	1364.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[185.28; 515.64]	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			-6.24200e+01
Coefficient B			1.06636e+00
Coefficient C			-6.18000e-04
Coefficient D			1.29700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	185.28	J/mol×K	273.00	Calculated Property
Cp,gas	243.23	J/mol×K	353.78	Calculated Property
Cp,gas	294.91	J/mol×K	434.56	Calculated Property
Cp,gas	340.74	J/mol×K	515.33	Calculated Property
Cp,gas	381.12	J/mol×K	596.11	Calculated Property
Cp,gas	416.46	J/mol×K	676.89	Calculated Property
Cp,gas	447.17	J/mol×K	757.67	Calculated Property
Cp,gas	473.66	J/mol×K	838.44	Calculated Property
Cp,gas	496.35	J/mol×K	919.22	Calculated Property
Cp,gas	515.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (+)-cis-rose oxide.

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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